output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_XeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98961600
_cell_length_b 5.27337600
_cell_length_c 7.27114683
_cell_angle_alpha 54.23503747
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural XeF4
_chemical_formula_sum 'Xe2 F8'
_cell_volume 186.35329678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Xe Xe0 1 0.50000000 0.00000000 0.50000000 1
Xe Xe1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.34924300 0.42612200 0.34054400 1
F F3 1 0.84924300 0.57387800 0.15945600 1
F F4 1 0.99119500 0.04824000 0.70001900 1
F F5 1 0.49119500 0.95176000 0.79998100 1
F F6 1 0.00880500 0.95176000 0.29998100 1
F F7 1 0.50880500 0.04824000 0.20001900 1
F F8 1 0.15075700 0.42612200 0.84054400 1
F F9 1 0.65075700 0.57387800 0.65945600 1
| null | Description: formula is XeF4 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2Fe3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03172543
_cell_length_b 5.90924500
_cell_length_c 5.89893908
_cell_angle_alpha 59.94219583
_cell_angle_beta 60.09641083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CoO8
_chemical_formula_sum 'Li2 Fe3 Co1 O8'
_cell_volume 148.75957129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.20596200 0.75528800 0.01218100 1
O O7 1 0.20596200 0.23253000 0.01218100 1
O O8 1 0.21317900 0.73065700 0.53868500 1
O O9 1 0.21223100 0.22854600 0.54290700 1
O O10 1 0.78776900 0.77145400 0.45709300 1
O O11 1 0.78682100 0.26934300 0.46131400 1
O O12 1 0.79403800 0.76747000 0.98781900 1
O O13 1 0.79403800 0.24471200 0.98781900 1
| null | Description: formula is Li2Fe3CoO8 e_above_hull is 0.0685366300710219 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95873300
_cell_length_b 4.95873347
_cell_length_c 6.82728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000355
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo4B
_chemical_formula_sum 'Tm2 Co8 B2'
_cell_volume 145.38526530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.66666700 0.33333300 0.00000000 1
Co Co3 1 0.33333300 0.66666700 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.71169500 1
Co Co5 1 0.50000000 0.00000000 0.71169500 1
Co Co6 1 0.00000000 0.50000000 0.71169500 1
Co Co7 1 0.50000000 0.50000000 0.28830500 1
Co Co8 1 0.50000000 0.00000000 0.28830500 1
Co Co9 1 0.00000000 0.50000000 0.28830500 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is TmCo4B e_above_hull is 0.015669092051282 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li8PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20022151
_cell_length_b 6.20022151
_cell_length_c 6.20022161
_cell_angle_alpha 53.77239422
_cell_angle_beta 53.77239422
_cell_angle_gamma 53.77238831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8PbO6
_chemical_formula_sum 'Li8 Pb1 O6'
_cell_volume 144.00484735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.34569400 0.34569400 0.34569400 1
Li Li1 1 0.10286800 0.49008500 0.77029800 1
Li Li2 1 0.49008500 0.77029800 0.10286800 1
Li Li3 1 0.77029800 0.10286800 0.49008500 1
Li Li4 1 0.89713200 0.50991500 0.22970200 1
Li Li5 1 0.50991500 0.22970200 0.89713200 1
Li Li6 1 0.65430600 0.65430600 0.65430600 1
Li Li7 1 0.22970200 0.89713200 0.50991500 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.90356500 0.24064900 0.60432800 1
O O10 1 0.39567200 0.09643500 0.75935100 1
O O11 1 0.09643500 0.75935100 0.39567200 1
O O12 1 0.24064900 0.60432800 0.90356500 1
O O13 1 0.60432800 0.90356500 0.24064900 1
O O14 1 0.75935100 0.39567200 0.09643500 1
| null | Description: formula is Li8PbO6 e_above_hull is 0.0010535976666723 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62075614
_cell_length_b 4.62075614
_cell_length_c 4.62075614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Rh
_chemical_formula_sum 'Li1 In2 Rh1'
_cell_volume 69.76283960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is LiIn2Rh e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80222116
_cell_length_b 5.80222116
_cell_length_c 5.01305192
_cell_angle_alpha 82.57376916
_cell_angle_beta 82.57376916
_cell_angle_gamma 105.29140804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge2O7
_chemical_formula_sum 'Dy2 Ge2 O7'
_cell_volume 159.05680668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.30241900 0.69758100 0.00000000 1
Dy Dy1 1 0.68982100 0.31017900 0.00000000 1
Ge Ge2 1 0.76547000 0.77601800 0.40881600 1
Ge Ge3 1 0.22398200 0.23453000 0.59118400 1
O O4 1 0.91501500 0.60869900 0.21232300 1
O O5 1 0.59453500 0.92137600 0.21236200 1
O O6 1 0.59778300 0.60447100 0.72394700 1
O O7 1 0.98470400 0.01529600 0.50000000 1
O O8 1 0.39552900 0.40221700 0.27605300 1
O O9 1 0.07862400 0.40546500 0.78763800 1
O O10 1 0.39130100 0.08498500 0.78767700 1
| null | Description: formula is Dy2Ge2O7 e_above_hull is 0.0 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87667400
_cell_length_b 3.87667400
_cell_length_c 3.87667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaOsO3
_chemical_formula_sum 'Na1 Os1 O3'
_cell_volume 58.26098792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is NaOsO3 e_above_hull is 0.0350546364999999 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_PmGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97020690
_cell_length_b 4.97020690
_cell_length_c 4.97020690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGeAu2
_chemical_formula_sum 'Pm1 Ge1 Au2'
_cell_volume 86.81772573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is PmGeAu2 e_above_hull is 0.0161694079166672 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36169657
_cell_length_b 5.36169657
_cell_length_c 5.36169657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyIr2
_chemical_formula_sum 'Dy2 Ir4'
_cell_volume 108.99126647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.12500000 0.62500000 0.12500000 1
Ir Ir3 1 0.12500000 0.12500000 0.62500000 1
Ir Ir4 1 0.62500000 0.12500000 0.12500000 1
Ir Ir5 1 0.12500000 0.12500000 0.12500000 1
| null | Description: formula is DyIr2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd(CrFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68932500
_cell_length_b 6.44559494
_cell_length_c 6.44559494
_cell_angle_alpha 97.25195169
_cell_angle_beta 111.33140908
_cell_angle_gamma 68.66859092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CrFe5)2
_chemical_formula_sum 'Nd1 Cr2 Fe10'
_cell_volume 169.03781606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.36812300 0.36812300 1
Cr Cr2 1 0.00000000 0.63187700 0.63187700 1
Fe Fe3 1 0.72975100 0.77024900 0.22975100 1
Fe Fe4 1 0.27024900 0.22975100 0.77024900 1
Fe Fe5 1 0.50000000 0.76900300 0.76900300 1
Fe Fe6 1 0.50000000 0.23099700 0.23099700 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.63938100 0.36061900 0.63938100 1
Fe Fe12 1 0.36061900 0.63938100 0.36061900 1
| null | Description: formula is Nd(CrFe5)2 e_above_hull is 0.0465077746153834 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_VCd2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28411298
_cell_length_b 7.28411298
_cell_length_c 5.73933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.70621644
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCd2BiO6
_chemical_formula_sum 'V2 Cd4 Bi2 O12'
_cell_volume 294.54322591
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.83557800 0.16442200 0.48108000 1
V V1 1 0.16442200 0.83557800 0.98108000 1
Cd Cd2 1 0.09235500 0.32003600 0.98274300 1
Cd Cd3 1 0.90764500 0.67996400 0.48274300 1
Cd Cd4 1 0.32003600 0.09235500 0.48274300 1
Cd Cd5 1 0.67996400 0.90764500 0.98274300 1
Bi Bi6 1 0.59485700 0.40514300 0.97692100 1
Bi Bi7 1 0.40514300 0.59485700 0.47692100 1
O O8 1 0.93828200 0.37895200 0.62429300 1
O O9 1 0.06171800 0.62104800 0.12429300 1
O O10 1 0.37895200 0.93828200 0.12429300 1
O O11 1 0.62104800 0.06171800 0.62429300 1
O O12 1 0.34345800 0.34760900 0.72827600 1
O O13 1 0.65654200 0.65239100 0.22827600 1
O O14 1 0.34760900 0.34345800 0.22827600 1
O O15 1 0.65239100 0.65654200 0.72827600 1
O O16 1 0.79363300 0.20636700 0.18420400 1
O O17 1 0.20636700 0.79363300 0.68420400 1
O O18 1 0.98483400 0.01516600 0.47716900 1
O O19 1 0.01516600 0.98483400 0.97716900 1
| null | Description: formula is VCd2BiO6 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56069283
_cell_length_b 9.56069283
_cell_length_c 9.14997666
_cell_angle_alpha 75.06358897
_cell_angle_beta 75.06358897
_cell_angle_gamma 21.62714734
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi5Se8
_chemical_formula_sum 'Na1 Ti5 Se8'
_cell_volume 297.45482785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.34992100 0.34992100 0.99182900 1
Ti Ti3 1 0.29035200 0.29035200 0.34985200 1
Ti Ti4 1 0.70964800 0.70964800 0.65014800 1
Ti Ti5 1 0.65007900 0.65007900 0.00817100 1
Se Se6 1 0.42637500 0.42637500 0.17745700 1
Se Se7 1 0.91714600 0.91714600 0.80945100 1
Se Se8 1 0.84078500 0.84078500 0.49797400 1
Se Se9 1 0.75814100 0.75814100 0.15976300 1
Se Se10 1 0.24185900 0.24185900 0.84023700 1
Se Se11 1 0.15921500 0.15921500 0.50202600 1
Se Se12 1 0.08285400 0.08285400 0.19054900 1
Se Se13 1 0.57362500 0.57362500 0.82254300 1
| null | Description: formula is NaTi5Se8 e_above_hull is 0.0099905615848179 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57686872
_cell_length_b 7.57686872
_cell_length_c 4.14470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000628
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgPt
_chemical_formula_sum 'Nd3 Mg3 Pt3'
_cell_volume 206.06492180
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.41128400 0.41128400 0.00000000 1
Nd Nd1 1 0.58871600 0.00000000 0.00000000 1
Nd Nd2 1 0.00000000 0.58871600 0.00000000 1
Mg Mg3 1 0.00000000 0.24089900 0.50000000 1
Mg Mg4 1 0.75910100 0.75910100 0.50000000 1
Mg Mg5 1 0.24089900 0.00000000 0.50000000 1
Pt Pt6 1 0.66666700 0.33333300 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is NdMgPt e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_NpSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01231700
_cell_length_b 4.00354900
_cell_length_c 8.32552287
_cell_angle_alpha 103.91240661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSi2Ni
_chemical_formula_sum 'Np2 Si4 Ni2'
_cell_volume 129.81384818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.25000000 0.39644800 0.79289700 1
Np Np1 1 0.75000000 0.60355200 0.20710300 1
Si Si2 1 0.25000000 0.04012900 0.08025700 1
Si Si3 1 0.75000000 0.95987100 0.91974300 1
Si Si4 1 0.25000000 0.74947400 0.49894900 1
Si Si5 1 0.75000000 0.25052600 0.50105100 1
Ni Ni6 1 0.25000000 0.17978600 0.35957200 1
Ni Ni7 1 0.75000000 0.82021400 0.64042800 1
| null | Description: formula is NpSi2Ni e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_TlPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35126300
_cell_length_b 4.35126300
_cell_length_c 4.35126300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPdF3
_chemical_formula_sum 'Tl1 Pd1 F3'
_cell_volume 82.38459317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.00000000 0.50000000 0.50000000 1
F F3 1 0.50000000 0.50000000 0.00000000 1
F F4 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is TlPdF3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93645849
_cell_length_b 5.93645849
_cell_length_c 7.84007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000544
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSc(WO4)2
_chemical_formula_sum 'Rb1 Sc1 W2 O8'
_cell_volume 239.27964244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.26791900 1
W W3 1 0.66666700 0.33333300 0.73208100 1
O O4 1 0.16411600 0.83588400 0.33923600 1
O O5 1 0.83588400 0.16411600 0.66076400 1
O O6 1 0.16411600 0.32823200 0.33923600 1
O O7 1 0.83588400 0.67176800 0.66076400 1
O O8 1 0.67176800 0.83588400 0.33923600 1
O O9 1 0.32823200 0.16411600 0.66076400 1
O O10 1 0.33333300 0.66666700 0.04150700 1
O O11 1 0.66666700 0.33333300 0.95849300 1
| null | Description: formula is RbSc(WO4)2 e_above_hull is 0.0134067441666658 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26719800
_cell_length_b 6.26719800
_cell_length_c 6.58098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Fe
_chemical_formula_sum 'Ga12 Fe4'
_cell_volume 258.48630245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.84423700 0.15576300 0.76297500 1
Ga Ga1 1 0.65576300 0.65576300 0.73702500 1
Ga Ga2 1 0.15576300 0.84423700 0.23702500 1
Ga Ga3 1 0.15576300 0.84423700 0.76297500 1
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.34423700 0.34423700 0.26297500 1
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1
Ga Ga7 1 0.65576300 0.65576300 0.26297500 1
Ga Ga8 1 0.84423700 0.15576300 0.23702500 1
Ga Ga9 1 0.34423700 0.34423700 0.73702500 1
Ga Ga10 1 0.00000000 0.50000000 0.50000000 1
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1
Fe Fe12 1 0.34365200 0.65634800 0.50000000 1
Fe Fe13 1 0.65634800 0.34365200 0.50000000 1
Fe Fe14 1 0.84365200 0.84365200 0.00000000 1
Fe Fe15 1 0.15634800 0.15634800 0.00000000 1
| null | Description: formula is Ga3Fe e_above_hull is 0.0 and spacegroup is 136. Generate the CIF file for this compound. |
# generated using pymatgen
data_Co2Ni2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63095900
_cell_length_b 6.63777011
_cell_length_c 9.43766429
_cell_angle_alpha 77.85182727
_cell_angle_beta 77.81577910
_cell_angle_gamma 61.41310937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ni2Te5
_chemical_formula_sum 'Co4 Ni4 Te10'
_cell_volume 353.62944056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.39693600 0.40390400 0.19387900 1
Co Co1 1 0.80805500 0.79989600 0.39882200 1
Co Co2 1 0.19194500 0.20010400 0.60117800 1
Co Co3 1 0.60306400 0.59609600 0.80612100 1
Ni Ni4 1 0.80464900 0.81389500 0.89714100 1
Ni Ni5 1 0.19535100 0.18610500 0.10285900 1
Ni Ni6 1 0.59388200 0.60143800 0.30684800 1
Ni Ni7 1 0.40611800 0.39856200 0.69315200 1
Te Te8 1 0.56127500 0.22612900 0.44598600 1
Te Te9 1 0.96266500 0.62863300 0.64681400 1
Te Te10 1 0.36587500 0.02954200 0.84967400 1
Te Te11 1 0.76432100 0.43739800 0.05236200 1
Te Te12 1 0.16503500 0.82613800 0.25181600 1
Te Te13 1 0.03733500 0.37136700 0.35318600 1
Te Te14 1 0.43872500 0.77387100 0.55401400 1
Te Te15 1 0.83496500 0.17386200 0.74818400 1
Te Te16 1 0.23567900 0.56260200 0.94763800 1
Te Te17 1 0.63412500 0.97045800 0.15032600 1
| null | Description: formula is Co2Ni2Te5 e_above_hull is 0.0285705720312483 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66977069
_cell_length_b 4.66977069
_cell_length_c 4.66977146
_cell_angle_alpha 64.76668358
_cell_angle_beta 64.76668358
_cell_angle_gamma 64.76668891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SiNi3
_chemical_formula_sum 'Mg2 Si1 Ni3'
_cell_volume 79.51693461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.12528600 0.12528600 0.12528600 1
Mg Mg1 1 0.87471400 0.87471400 0.87471400 1
Si Si2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is Mg2SiNi3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr2VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93524362
_cell_length_b 4.93524362
_cell_length_c 4.93524365
_cell_angle_alpha 61.26899475
_cell_angle_beta 61.26899475
_cell_angle_gamma 61.26900505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2VNi3
_chemical_formula_sum 'Zr2 V1 Ni3'
_cell_volume 87.42354343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.62979600 0.62979600 0.62979600 1
Zr Zr1 1 0.37020400 0.37020400 0.37020400 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is Zr2VNi3 e_above_hull is 0.076052419444446 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99419703
_cell_length_b 5.99419703
_cell_length_c 5.73553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.09672757
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg2 Pb4'
_cell_volume 174.58121764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.83243900 0.83243900 0.75000000 1
Mg Mg1 1 0.16756100 0.16756100 0.25000000 1
Pb Pb2 1 0.16592900 0.49207600 0.75000000 1
Pb Pb3 1 0.50792400 0.83407100 0.25000000 1
Pb Pb4 1 0.83407100 0.50792400 0.25000000 1
Pb Pb5 1 0.49207600 0.16592900 0.75000000 1
| null | Description: formula is MgPb2 e_above_hull is 0.0488815166666669 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_CdBiS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00969200
_cell_length_b 9.67063500
_cell_length_c 12.79138900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBiS2Cl
_chemical_formula_sum 'Cd4 Bi4 S8 Cl4'
_cell_volume 496.00232533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.99609000 0.76365900 1
Cd Cd1 1 0.25000000 0.00391000 0.23634100 1
Cd Cd2 1 0.75000000 0.49609000 0.73634100 1
Cd Cd3 1 0.25000000 0.50391000 0.26365900 1
Bi Bi4 1 0.25000000 0.80644700 0.52730000 1
Bi Bi5 1 0.25000000 0.30644700 0.97270000 1
Bi Bi6 1 0.75000000 0.69355300 0.02730000 1
Bi Bi7 1 0.75000000 0.19355300 0.47270000 1
S S8 1 0.75000000 0.75280300 0.66762800 1
S S9 1 0.25000000 0.74719700 0.16762800 1
S S10 1 0.75000000 0.44729900 0.11190100 1
S S11 1 0.25000000 0.55270100 0.88809900 1
S S12 1 0.75000000 0.25280300 0.83237200 1
S S13 1 0.75000000 0.94729900 0.38809900 1
S S14 1 0.25000000 0.05270100 0.61190100 1
S S15 1 0.25000000 0.24719700 0.33237200 1
Cl Cl16 1 0.75000000 0.07376100 0.10622600 1
Cl Cl17 1 0.75000000 0.57376100 0.39377400 1
Cl Cl18 1 0.25000000 0.92623900 0.89377400 1
Cl Cl19 1 0.25000000 0.42623900 0.60622600 1
| null | Description: formula is CdBiS2Cl e_above_hull is 0.0119781885 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565365
_cell_length_b 7.16565365
_cell_length_c 4.15326200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999681
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlPd
_chemical_formula_sum 'Gd3 Al3 Pd3'
_cell_volume 184.68499008
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.58246700 0.50000000 1
Gd Gd1 1 0.41753300 0.41753300 0.50000000 1
Gd Gd2 1 0.58246700 0.00000000 0.50000000 1
Al Al3 1 0.76520300 0.76520300 0.00000000 1
Al Al4 1 0.23479700 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.23479700 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is GdAlPd e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiY2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17150040
_cell_length_b 5.17150040
_cell_length_c 5.17150040
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Al
_chemical_formula_sum 'Li1 Y2 Al1'
_cell_volume 97.79906198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LiY2Al e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58469848
_cell_length_b 5.58469848
_cell_length_c 6.64215029
_cell_angle_alpha 53.51057429
_cell_angle_beta 53.51057429
_cell_angle_gamma 40.77069292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Fe2Si2C
_chemical_formula_sum 'Tm2 Fe2 Si2 C1'
_cell_volume 104.57375921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.55903500 0.55903500 0.70760600 1
Tm Tm1 1 0.44096500 0.44096500 0.29239400 1
Fe Fe2 1 0.20244800 0.20244800 0.90216800 1
Fe Fe3 1 0.79755200 0.79755200 0.09783200 1
Si Si4 1 0.15890000 0.15890000 0.28912300 1
Si Si5 1 0.84110000 0.84110000 0.71087700 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Tm2Fe2Si2C e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12004457
_cell_length_b 6.15789370
_cell_length_c 5.52560460
_cell_angle_alpha 74.87468402
_cell_angle_beta 56.60605914
_cell_angle_gamma 48.51925683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BIr)2
_chemical_formula_sum 'Ca2 B4 Ir4'
_cell_volume 149.44232020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.32260100 0.67739900 0.32260100 1
B B3 1 0.57260100 0.92739900 0.57260100 1
B B4 1 0.67739900 0.32260100 0.67739900 1
B B5 1 0.92739900 0.57260100 0.92739900 1
Ir Ir6 1 0.62982400 0.62982400 0.37017600 1
Ir Ir7 1 0.87982400 0.87982400 0.62017600 1
Ir Ir8 1 0.62017600 0.62017600 0.87982400 1
Ir Ir9 1 0.37017600 0.37017600 0.62982400 1
| null | Description: formula is Ca(BIr)2 e_above_hull is 0.0 and spacegroup is 70. Generate the CIF file for this compound. |
# generated using pymatgen
data_U4As6Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23445406
_cell_length_b 7.23445406
_cell_length_c 7.23445406
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4As6Ru7
_chemical_formula_sum 'U4 As6 Ru7'
_cell_volume 291.47103223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.50000000 0.00000000 0.00000000 1
U U2 1 0.00000000 0.50000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.30941000 0.00000000 0.30941000 1
As As5 1 0.00000000 0.30941000 0.30941000 1
As As6 1 0.00000000 0.69059000 0.69059000 1
As As7 1 0.30941000 0.30941000 0.00000000 1
As As8 1 0.69059000 0.69059000 0.00000000 1
As As9 1 0.69059000 0.00000000 0.69059000 1
Ru Ru10 1 0.75000000 0.50000000 0.25000000 1
Ru Ru11 1 0.50000000 0.75000000 0.25000000 1
Ru Ru12 1 0.50000000 0.25000000 0.75000000 1
Ru Ru13 1 0.75000000 0.25000000 0.50000000 1
Ru Ru14 1 0.25000000 0.75000000 0.50000000 1
Ru Ru15 1 0.25000000 0.50000000 0.75000000 1
Ru Ru16 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is U4As6Ru7 e_above_hull is 0.0 and spacegroup is 229. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80795942
_cell_length_b 7.80795942
_cell_length_c 7.80795942
_cell_angle_alpha 147.52066111
_cell_angle_beta 147.52066111
_cell_angle_gamma 46.59347212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuF4
_chemical_formula_sum 'Cs2 Cu1 F4'
_cell_volume 136.76819020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.14491300 0.14491300 0.00000000 1
Cs Cs1 1 0.85508700 0.85508700 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.36440600 0.36440600 0.00000000 1
F F4 1 0.63559400 0.63559400 0.00000000 1
F F5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is Cs2CuF4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ni2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87275610
_cell_length_b 5.87275610
_cell_length_c 3.34933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000111
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2P
_chemical_formula_sum 'Ni6 P3'
_cell_volume 100.03972641
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.39909800 0.00000000 0.50000000 1
Ni Ni1 1 0.60090200 0.60090200 0.50000000 1
Ni Ni2 1 0.00000000 0.39909800 0.50000000 1
Ni Ni3 1 0.00000000 0.74030200 0.00000000 1
Ni Ni4 1 0.25969800 0.25969800 0.00000000 1
Ni Ni5 1 0.74030200 0.00000000 0.00000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.33333300 0.66666700 0.00000000 1
| null | Description: formula is Ni2P e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68622100
_cell_length_b 9.34484700
_cell_length_c 15.07886123
_cell_angle_alpha 87.62173887
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaI5
_chemical_formula_sum 'Sr2 La2 I10'
_cell_volume 659.76498542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.08170600 0.85851900 1
Sr Sr1 1 0.25000000 0.91829400 0.14148100 1
La La2 1 0.25000000 0.41863700 0.65343800 1
La La3 1 0.75000000 0.58136300 0.34656200 1
I I4 1 0.25000000 0.07489000 0.67971700 1
I I5 1 0.75000000 0.14873700 0.07510500 1
I I6 1 0.75000000 0.32008400 0.51449300 1
I I7 1 0.25000000 0.35171700 0.86536500 1
I I8 1 0.25000000 0.37220600 0.28912800 1
I I9 1 0.75000000 0.62779400 0.71087200 1
I I10 1 0.75000000 0.64828300 0.13463500 1
I I11 1 0.25000000 0.67991600 0.48550700 1
I I12 1 0.25000000 0.85126300 0.92489500 1
I I13 1 0.75000000 0.92511000 0.32028300 1
| null | Description: formula is SrLaI5 e_above_hull is 0.0276951124999991 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsWCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07439587
_cell_length_b 7.07439587
_cell_length_c 12.76027030
_cell_angle_alpha 79.17147918
_cell_angle_beta 79.17147918
_cell_angle_gamma 55.54311848
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsWCl6
_chemical_formula_sum 'Cs2 W2 Cl12'
_cell_volume 514.56417028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.11682700 0.88317300 0.25000000 1
Cs Cs1 1 0.88317300 0.11682700 0.75000000 1
W W2 1 0.00000000 0.50000000 0.00000000 1
W W3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.19517900 0.37332800 0.15410900 1
Cl Cl5 1 0.62667200 0.80482100 0.34589100 1
Cl Cl6 1 0.80482100 0.62667200 0.84589100 1
Cl Cl7 1 0.37332800 0.19517900 0.65410900 1
Cl Cl8 1 0.80020500 0.88331900 0.03921000 1
Cl Cl9 1 0.11668100 0.19979500 0.46079000 1
Cl Cl10 1 0.19979500 0.11668100 0.96079000 1
Cl Cl11 1 0.88331900 0.80020500 0.53921000 1
Cl Cl12 1 0.70702500 0.46276400 0.10083000 1
Cl Cl13 1 0.53723600 0.29297500 0.39917000 1
Cl Cl14 1 0.29297500 0.53723600 0.89917000 1
Cl Cl15 1 0.46276400 0.70702500 0.60083000 1
| null | Description: formula is CsWCl6 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88041706
_cell_length_b 4.88041706
_cell_length_c 4.88041706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2PdRh
_chemical_formula_sum 'Ho2 Pd1 Rh1'
_cell_volume 82.19697076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ho2PdRh e_above_hull is 0.0217859024999995 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_PmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82548800
_cell_length_b 4.82548800
_cell_length_c 4.82548800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTl3
_chemical_formula_sum 'Pm1 Tl3'
_cell_volume 112.36310191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is PmTl3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700960
_cell_length_b 5.23700960
_cell_length_c 5.23700960
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErHg2
_chemical_formula_sum 'Ho1 Er1 Hg2'
_cell_volume 101.56290436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is HoErHg2 e_above_hull is 0.0064067575000001 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70556700
_cell_length_b 5.83691800
_cell_length_c 8.15521300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScO3
_chemical_formula_sum 'La4 Sc4 O12'
_cell_volume 271.59246095
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.98813200 0.04496400 0.75000000 1
La La1 1 0.48813200 0.45503600 0.25000000 1
La La2 1 0.51186800 0.54496400 0.75000000 1
La La3 1 0.01186800 0.95503600 0.25000000 1
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.70356900 0.29659800 0.55454900 1
O O9 1 0.20356900 0.20340200 0.44545100 1
O O10 1 0.79643100 0.79659800 0.94545100 1
O O11 1 0.29643100 0.70340200 0.05454900 1
O O12 1 0.29643100 0.70340200 0.44545100 1
O O13 1 0.79643100 0.79659800 0.55454900 1
O O14 1 0.20356900 0.20340200 0.05454900 1
O O15 1 0.70356900 0.29659800 0.94545100 1
O O16 1 0.89774000 0.53491700 0.25000000 1
O O17 1 0.39774000 0.96508300 0.75000000 1
O O18 1 0.60226000 0.03491700 0.25000000 1
O O19 1 0.10226000 0.46508300 0.75000000 1
| null | Description: formula is LaScO3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaSi3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82355375
_cell_length_b 5.82355375
_cell_length_c 5.82355375
_cell_angle_alpha 137.31601654
_cell_angle_beta 137.31601654
_cell_angle_gamma 61.95218269
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSi3Pt
_chemical_formula_sum 'Ca1 Si3 Pt1'
_cell_volume 89.71062163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00115800 0.00115800 0.00000000 1
Si Si1 1 0.40326300 0.40326300 0.00000000 1
Si Si2 1 0.26173100 0.76173100 0.50000000 1
Si Si3 1 0.76173100 0.26173100 0.50000000 1
Pt Pt4 1 0.64351800 0.64351800 0.00000000 1
| null | Description: formula is CaSi3Pt e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62115031
_cell_length_b 5.62115031
_cell_length_c 7.01200625
_cell_angle_alpha 66.34452692
_cell_angle_beta 66.34452692
_cell_angle_gamma 89.90033519
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag2 Bi2 S4'
_cell_volume 182.51225778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.75820100 0.49954400 0.49726700 1
Ag Ag1 1 0.49954400 0.75820100 0.99726700 1
Bi Bi2 1 0.00221200 0.25532500 0.99737700 1
Bi Bi3 1 0.25532500 0.00221200 0.49737700 1
S S4 1 0.99981800 0.74619900 0.99260400 1
S S5 1 0.48243100 0.24450300 0.00895700 1
S S6 1 0.74619900 0.99981800 0.49260400 1
S S7 1 0.24450300 0.48243100 0.50895700 1
| null | Description: formula is AgBiS2 e_above_hull is 0.0455405545833338 and spacegroup is 9. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14402002
_cell_length_b 7.14402002
_cell_length_c 7.14402002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReCl6
_chemical_formula_sum 'K2 Re1 Cl6'
_cell_volume 257.81785490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76458500 0.76458500 0.23541500 1
Cl Cl4 1 0.23541500 0.76458500 0.23541500 1
Cl Cl5 1 0.23541500 0.76458500 0.76458500 1
Cl Cl6 1 0.23541500 0.23541500 0.76458500 1
Cl Cl7 1 0.76458500 0.23541500 0.23541500 1
Cl Cl8 1 0.76458500 0.23541500 0.76458500 1
| null | Description: formula is K2ReCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23258377
_cell_length_b 4.23258377
_cell_length_c 15.30718900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnGe
_chemical_formula_sum 'Er4 Zn4 Ge4'
_cell_volume 237.48556450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.25000000 1
Er Er1 1 0.00000000 0.00000000 0.75000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.33333300 0.66666700 0.14764200 1
Zn Zn5 1 0.66666700 0.33333300 0.85235800 1
Zn Zn6 1 0.66666700 0.33333300 0.64764200 1
Zn Zn7 1 0.33333300 0.66666700 0.35235800 1
Ge Ge8 1 0.33333300 0.66666700 0.61199400 1
Ge Ge9 1 0.66666700 0.33333300 0.38800600 1
Ge Ge10 1 0.66666700 0.33333300 0.11199400 1
Ge Ge11 1 0.33333300 0.66666700 0.88800600 1
| null | Description: formula is ErZnGe e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Lu2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85031977
_cell_length_b 4.85031977
_cell_length_c 4.85031977
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2PdPt
_chemical_formula_sum 'Lu2 Pd1 Pt1'
_cell_volume 80.68561557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Lu2PdPt e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95511000
_cell_length_b 7.18810700
_cell_length_c 7.99826911
_cell_angle_alpha 77.71354415
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbS2
_chemical_formula_sum 'Cs4 Sb4 S8'
_cell_volume 559.23430222
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.57183600 0.78758600 0.34618100 1
Cs Cs1 1 0.92816400 0.28758600 0.34618100 1
Cs Cs2 1 0.42816400 0.21241400 0.65381900 1
Cs Cs3 1 0.07183600 0.71241400 0.65381900 1
Sb Sb4 1 0.83657200 0.14526900 0.89873800 1
Sb Sb5 1 0.16342800 0.85473100 0.10126200 1
Sb Sb6 1 0.66342800 0.64526900 0.89873800 1
Sb Sb7 1 0.33657200 0.35473100 0.10126200 1
S S8 1 0.25461700 0.54496600 0.30798900 1
S S9 1 0.75461700 0.95503400 0.69201100 1
S S10 1 0.43254700 0.69508300 0.81324500 1
S S11 1 0.93254700 0.80491700 0.18675500 1
S S12 1 0.24538300 0.04496600 0.30798900 1
S S13 1 0.74538300 0.45503400 0.69201100 1
S S14 1 0.06745300 0.19508300 0.81324500 1
S S15 1 0.56745300 0.30491700 0.18675500 1
| null | Description: formula is CsSbS2 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_SnBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46054947
_cell_length_b 4.46054947
_cell_length_c 24.57213400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999210
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBi4Te7
_chemical_formula_sum 'Sn1 Bi4 Te7'
_cell_volume 423.39942256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666700 0.33333300 0.16152100 1
Bi Bi2 1 0.33333300 0.66666700 0.83847900 1
Bi Bi3 1 0.66666700 0.33333300 0.41795700 1
Bi Bi4 1 0.33333300 0.66666700 0.58204300 1
Te Te5 1 0.00000000 0.00000000 0.50000000 1
Te Te6 1 0.66666700 0.33333300 0.92328400 1
Te Te7 1 0.33333300 0.66666700 0.07671600 1
Te Te8 1 0.00000000 0.00000000 0.76881700 1
Te Te9 1 0.00000000 0.00000000 0.23118300 1
Te Te10 1 0.66666700 0.33333300 0.65192200 1
Te Te11 1 0.33333300 0.66666700 0.34807800 1
| null | Description: formula is SnBi4Te7 e_above_hull is 0.0009746566666666 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40824347
_cell_length_b 6.40824347
_cell_length_c 6.40824321
_cell_angle_alpha 83.18913355
_cell_angle_beta 83.18913355
_cell_angle_gamma 83.18912451
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe17
_chemical_formula_sum 'Y2 Fe17'
_cell_volume 257.99487638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.65917100 0.65917100 0.65917100 1
Y Y1 1 0.34082900 0.34082900 0.34082900 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Fe Fe5 1 0.70749800 0.29250200 0.00000000 1
Fe Fe6 1 0.00000000 0.70749800 0.29250200 1
Fe Fe7 1 0.29250200 0.00000000 0.70749800 1
Fe Fe8 1 0.00000000 0.29250200 0.70749800 1
Fe Fe9 1 0.70749800 0.00000000 0.29250200 1
Fe Fe10 1 0.29250200 0.70749800 0.00000000 1
Fe Fe11 1 0.34348100 0.34348100 0.84562500 1
Fe Fe12 1 0.84562500 0.34348100 0.34348100 1
Fe Fe13 1 0.34348100 0.84562500 0.34348100 1
Fe Fe14 1 0.65651900 0.65651900 0.15437500 1
Fe Fe15 1 0.15437500 0.65651900 0.65651900 1
Fe Fe16 1 0.65651900 0.15437500 0.65651900 1
Fe Fe17 1 0.90361200 0.90361200 0.90361200 1
Fe Fe18 1 0.09638800 0.09638800 0.09638800 1
| null | Description: formula is Y2Fe17 e_above_hull is 0.0202270552631578 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84725989
_cell_length_b 10.84725989
_cell_length_c 10.84726060
_cell_angle_alpha 23.48596893
_cell_angle_beta 23.48596893
_cell_angle_gamma 23.48597292
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiTe3
_chemical_formula_sum 'Tb1 Bi1 Te3'
_cell_volume 178.00674936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.60144100 0.60144100 0.60144100 1
Bi Bi1 1 0.39934000 0.39934000 0.39934000 1
Te Te2 1 0.99633300 0.99633300 0.99633300 1
Te Te3 1 0.78634000 0.78634000 0.78634000 1
Te Te4 1 0.21654600 0.21654600 0.21654600 1
| null | Description: formula is TbBiTe3 e_above_hull is 0.0260714360000005 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tl3BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42539654
_cell_length_b 9.42539654
_cell_length_c 3.88735200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BO3
_chemical_formula_sum 'Tl6 B2 O6'
_cell_volume 299.07750173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.69683500 0.64565600 0.75000000 1
Tl Tl1 1 0.05117900 0.69683500 0.25000000 1
Tl Tl2 1 0.64565600 0.94882100 0.25000000 1
Tl Tl3 1 0.35434400 0.05117900 0.75000000 1
Tl Tl4 1 0.94882100 0.30316500 0.75000000 1
Tl Tl5 1 0.30316500 0.35434400 0.25000000 1
B B6 1 0.33333300 0.66666700 0.75000000 1
B B7 1 0.66666700 0.33333300 0.25000000 1
O O8 1 0.43476700 0.83674300 0.75000000 1
O O9 1 0.59802400 0.43476700 0.25000000 1
O O10 1 0.83674300 0.40197600 0.25000000 1
O O11 1 0.16325700 0.59802400 0.75000000 1
O O12 1 0.56523300 0.16325700 0.25000000 1
O O13 1 0.40197600 0.56523300 0.75000000 1
| null | Description: formula is Tl3BO3 e_above_hull is 0.0 and spacegroup is 176. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92356082
_cell_length_b 3.92356082
_cell_length_c 26.60876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 354.74499749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.57836900 1
Zn Zn1 1 0.66666700 0.33333300 0.42163100 1
In In2 1 0.33333300 0.66666700 0.10612400 1
In In3 1 0.66666700 0.33333300 0.89387600 1
In In4 1 0.00000000 0.00000000 0.74242300 1
In In5 1 0.00000000 0.00000000 0.25757700 1
S S6 1 0.66666700 0.33333300 0.57183200 1
S S7 1 0.33333300 0.66666700 0.19673100 1
S S8 1 0.66666700 0.33333300 0.06332300 1
S S9 1 0.33333300 0.66666700 0.93667700 1
S S10 1 0.66666700 0.33333300 0.80326900 1
S S11 1 0.66666700 0.33333300 0.30305100 1
S S12 1 0.33333300 0.66666700 0.42816800 1
S S13 1 0.33333300 0.66666700 0.69694900 1
| null | Description: formula is Zn(InS2)2 e_above_hull is 0.0749681000000004 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26098971
_cell_length_b 8.26098971
_cell_length_c 8.26098971
_cell_angle_alpha 140.14976388
_cell_angle_beta 108.40790696
_cell_angle_gamma 85.21011216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si5Ru3
_chemical_formula_sum 'Tb4 Si10 Ru6'
_cell_volume 330.84763250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.09752700 0.86502200 0.23250400 1
Tb Tb1 1 0.90247300 0.13497800 0.76749600 1
Tb Tb2 1 0.36748200 0.63497800 0.73250400 1
Tb Tb3 1 0.63251800 0.36502200 0.26749600 1
Si Si4 1 0.00000000 0.75000000 0.75000000 1
Si Si5 1 0.00000000 0.25000000 0.25000000 1
Si Si6 1 0.29193200 0.04193200 0.75000000 1
Si Si7 1 0.70806800 0.45806800 0.75000000 1
Si Si8 1 0.70806800 0.95806800 0.25000000 1
Si Si9 1 0.29193200 0.54193200 0.25000000 1
Si Si10 1 0.76436300 0.59582800 0.16853400 1
Si Si11 1 0.42729400 0.09582800 0.33146600 1
Si Si12 1 0.57270600 0.90417200 0.66853400 1
Si Si13 1 0.23563700 0.40417200 0.83146600 1
Ru Ru14 1 0.23885500 0.14600200 0.09285300 1
Ru Ru15 1 0.50000000 0.25000000 0.75000000 1
Ru Ru16 1 0.05314900 0.64600200 0.40714700 1
Ru Ru17 1 0.94685100 0.35399800 0.59285300 1
Ru Ru18 1 0.76114500 0.85399800 0.90714700 1
Ru Ru19 1 0.50000000 0.75000000 0.25000000 1
| null | Description: formula is Tb2Si5Ru3 e_above_hull is 0.0 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09646000
_cell_length_b 4.12504200
_cell_length_c 11.22775554
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.51107592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pt
_chemical_formula_sum 'Tb2 Ge6 Pt1'
_cell_volume 186.54370410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.77794800 0.50000000 0.55589600 1
Tb Tb1 1 0.11660100 0.50000000 0.23320200 1
Ge Ge2 1 0.49354900 0.50000000 0.98709900 1
Ge Ge3 1 0.37988400 0.50000000 0.75976700 1
Ge Ge4 1 0.99273200 0.00000000 0.98546500 1
Ge Ge5 1 0.87880200 0.00000000 0.75760400 1
Ge Ge6 1 0.66929600 0.00000000 0.33859100 1
Ge Ge7 1 0.23934200 0.00000000 0.47868500 1
Pt Pt8 1 0.55884500 0.00000000 0.11769000 1
| null | Description: formula is Tb2Ge6Pt e_above_hull is 0.06106355 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2AlAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73385031
_cell_length_b 7.73385031
_cell_length_c 7.73385031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlAgBr6
_chemical_formula_sum 'Cs2 Al1 Ag1 Br6'
_cell_volume 327.09378202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.76629500 0.23370500 0.23370500 1
Br Br5 1 0.23370500 0.23370500 0.76629500 1
Br Br6 1 0.23370500 0.76629500 0.76629500 1
Br Br7 1 0.23370500 0.76629500 0.23370500 1
Br Br8 1 0.76629500 0.23370500 0.76629500 1
Br Br9 1 0.76629500 0.76629500 0.23370500 1
| null | Description: formula is Cs2AlAgBr6 e_above_hull is 0.0780464216250003 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36751600
_cell_length_b 8.80042800
_cell_length_c 9.56144274
_cell_angle_alpha 117.40027071
_cell_angle_beta 103.20242650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe2Pt
_chemical_formula_sum 'Y4 Ge8 Pt4'
_cell_volume 315.29362727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.26216300 0.00000000 1
Y Y1 1 0.00000000 0.73783700 0.00000000 1
Y Y2 1 0.79727800 0.29727800 0.59455600 1
Y Y3 1 0.20272200 0.70272200 0.40544400 1
Ge Ge4 1 0.42599700 0.92599700 0.85199400 1
Ge Ge5 1 0.57400300 0.07400300 0.14800600 1
Ge Ge6 1 0.42582100 0.42582100 0.85164200 1
Ge Ge7 1 0.57417900 0.57417900 0.14835800 1
Ge Ge8 1 0.19907500 0.04866400 0.39815000 1
Ge Ge9 1 0.80092500 0.95133600 0.60185000 1
Ge Ge10 1 0.19907500 0.34948600 0.39815000 1
Ge Ge11 1 0.80092500 0.65051400 0.60185000 1
Pt Pt12 1 0.35168900 0.10155900 0.70337800 1
Pt Pt13 1 0.64831100 0.89844100 0.29662200 1
Pt Pt14 1 0.35168900 0.60181900 0.70337800 1
Pt Pt15 1 0.64831100 0.39818100 0.29662200 1
| null | Description: formula is YGe2Pt e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84132265
_cell_length_b 2.84132265
_cell_length_c 4.52463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.81535070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg
_chemical_formula_sum 'Zn1 Ag1'
_cell_volume 33.41761577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is ZnAg e_above_hull is 0.0381740481578947 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72631300
_cell_length_b 4.72631300
_cell_length_c 4.72631300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSn3
_chemical_formula_sum 'Tb1 Sn3'
_cell_volume 105.57654320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is TbSn3 e_above_hull is 0.0193488558333347 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_K3Ta3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88869640
_cell_length_b 8.88869640
_cell_length_c 3.94721100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000295
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ta3(BO6)2
_chemical_formula_sum 'K3 Ta3 B2 O12'
_cell_volume 270.08291136
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.40386700 0.00000000 0.50000000 1
K K1 1 0.59613300 0.59613300 0.50000000 1
K K2 1 0.00000000 0.40386700 0.50000000 1
Ta Ta3 1 0.75337900 0.00000000 0.00000000 1
Ta Ta4 1 0.24662100 0.24662100 0.00000000 1
Ta Ta5 1 0.00000000 0.75337900 0.00000000 1
B B6 1 0.33333300 0.66666700 0.00000000 1
B B7 1 0.66666700 0.33333300 0.00000000 1
O O8 1 0.81144300 0.49677900 0.00000000 1
O O9 1 0.49677900 0.81144300 0.00000000 1
O O10 1 0.18855700 0.68533700 0.00000000 1
O O11 1 0.31466300 0.50322100 0.00000000 1
O O12 1 0.50322100 0.31466300 0.00000000 1
O O13 1 0.68533700 0.18855700 0.00000000 1
O O14 1 0.73694300 0.00000000 0.50000000 1
O O15 1 0.26305700 0.26305700 0.50000000 1
O O16 1 0.00000000 0.73694300 0.50000000 1
O O17 1 0.17900600 0.00000000 0.00000000 1
O O18 1 0.82099400 0.82099400 0.00000000 1
O O19 1 0.00000000 0.17900600 0.00000000 1
| null | Description: formula is K3Ta3(BO6)2 e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67561756
_cell_length_b 5.67561756
_cell_length_c 5.67561725
_cell_angle_alpha 55.73532945
_cell_angle_beta 55.73532945
_cell_angle_gamma 55.73531846
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCdF6
_chemical_formula_sum 'Cr1 Cd1 F6'
_cell_volume 116.49017572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.09082800 0.35325800 0.78227600 1
F F3 1 0.78227600 0.09082800 0.35325800 1
F F4 1 0.64674200 0.21772400 0.90917200 1
F F5 1 0.21772400 0.90917200 0.64674200 1
F F6 1 0.90917200 0.64674200 0.21772400 1
F F7 1 0.35325800 0.78227600 0.09082800 1
| null | Description: formula is CrCdF6 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiCoNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31091892
_cell_length_b 4.31091892
_cell_length_c 4.31091892
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoNiSn
_chemical_formula_sum 'Ti1 Co1 Ni1 Sn1'
_cell_volume 56.64930233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is TiCoNiSn e_above_hull is 0.0581145555803539 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09362783
_cell_length_b 4.09362783
_cell_length_c 4.09362783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFeSb
_chemical_formula_sum 'V1 Fe1 Sb1'
_cell_volume 48.50763180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is VFeSb e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiHo2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89440788
_cell_length_b 4.89440788
_cell_length_c 4.89440788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHo2Ir
_chemical_formula_sum 'Li1 Ho2 Ir1'
_cell_volume 82.90590760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is LiHo2Ir e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_SiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01758400
_cell_length_b 5.32718900
_cell_length_c 7.73703000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiIr2
_chemical_formula_sum 'Si4 Ir8'
_cell_volume 165.59123750
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25000000 0.29240100 0.89892000 1
Si Si1 1 0.25000000 0.79240100 0.60108000 1
Si Si2 1 0.75000000 0.70759900 0.10108000 1
Si Si3 1 0.75000000 0.20759900 0.39892000 1
Ir Ir4 1 0.25000000 0.84063500 0.92428500 1
Ir Ir5 1 0.25000000 0.34063500 0.57571500 1
Ir Ir6 1 0.75000000 0.15936500 0.07571500 1
Ir Ir7 1 0.75000000 0.65936500 0.42428500 1
Ir Ir8 1 0.25000000 0.97810800 0.30062200 1
Ir Ir9 1 0.25000000 0.47810800 0.19937800 1
Ir Ir10 1 0.75000000 0.02189200 0.69937800 1
Ir Ir11 1 0.75000000 0.52189200 0.80062200 1
| null | Description: formula is SiIr2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37581627
_cell_length_b 4.37581627
_cell_length_c 4.37581627
_cell_angle_alpha 132.50404890
_cell_angle_beta 132.50404890
_cell_angle_gamma 69.43409204
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V1 Ni3'
_cell_volume 44.67760187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is VNi3 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40271219
_cell_length_b 7.40271219
_cell_length_c 7.40271154
_cell_angle_alpha 22.95551321
_cell_angle_beta 22.95551321
_cell_angle_gamma 22.95551104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag
_chemical_formula_sum Ag3
_cell_volume 54.15477716
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.77771900 0.77771900 0.77771900 1
Ag Ag2 1 0.22228100 0.22228100 0.22228100 1
| null | Description: formula is Ag e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28612573
_cell_length_b 5.28612573
_cell_length_c 5.28612573
_cell_angle_alpha 104.02228011
_cell_angle_beta 104.02228011
_cell_angle_gamma 121.02430392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGa2)2
_chemical_formula_sum 'Sc1 V2 Ga4'
_cell_volume 110.18340614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.25000000 0.75000000 0.50000000 1
V V2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.29996400 0.29996400 0.59992900 1
Ga Ga4 1 0.70003600 0.70003600 0.40007100 1
Ga Ga5 1 0.70003600 0.29996400 0.00000000 1
Ga Ga6 1 0.29996400 0.70003600 0.00000000 1
| null | Description: formula is Sc(VGa2)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr4GeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88677432
_cell_length_b 6.76663730
_cell_length_c 8.57643771
_cell_angle_alpha 74.15569271
_cell_angle_beta 82.30194549
_cell_angle_gamma 60.70788692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4GeN4
_chemical_formula_sum 'Sr8 Ge2 N8'
_cell_volume 335.31923831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.79470400 0.61746000 0.13323200 1
Sr Sr1 1 0.20529600 0.38254000 0.86676800 1
Sr Sr2 1 0.72592200 0.23734600 0.94381700 1
Sr Sr3 1 0.27407800 0.76265400 0.05618300 1
Sr Sr4 1 0.72654400 0.53571700 0.55658500 1
Sr Sr5 1 0.27345600 0.46428300 0.44341500 1
Sr Sr6 1 0.20700100 0.91227000 0.63292000 1
Sr Sr7 1 0.79299900 0.08773000 0.36708000 1
Ge Ge8 1 0.74795000 0.87580300 0.74994400 1
Ge Ge9 1 0.25205000 0.12419700 0.25005600 1
N N10 1 0.96027000 0.72319300 0.59159600 1
N N11 1 0.03973000 0.27680700 0.40840400 1
N N12 1 0.96011600 0.81767900 0.90777300 1
N N13 1 0.03988400 0.18232100 0.09222700 1
N N14 1 0.58028100 0.71122800 0.83999000 1
N N15 1 0.41971900 0.28877200 0.16001000 1
N N16 1 0.42291200 0.79276900 0.33963800 1
N N17 1 0.57708800 0.20723100 0.66036200 1
| null | Description: formula is Sr4GeN4 e_above_hull is 0.0109007219444432 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_TaAlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37990426
_cell_length_b 4.37990426
_cell_length_c 4.37990426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlRu2
_chemical_formula_sum 'Ta1 Al1 Ru2'
_cell_volume 59.41264032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is TaAlRu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83568266
_cell_length_b 4.83568266
_cell_length_c 4.83568266
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu5
_chemical_formula_sum 'Zr1 Cu5'
_cell_volume 79.95734780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.62448600 0.62448600 0.12654100 1
Cu Cu3 1 0.62448600 0.12654100 0.62448600 1
Cu Cu4 1 0.12654100 0.62448600 0.62448600 1
Cu Cu5 1 0.62448600 0.62448600 0.62448600 1
| null | Description: formula is ZrCu5 e_above_hull is 0.0097814567857135 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47648240
_cell_length_b 5.47648240
_cell_length_c 3.02717900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000486
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2Ru3
_chemical_formula_sum 'Lu1 B2 Ru3'
_cell_volume 78.62707238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.66666700 0.33333300 0.00000000 1
B B2 1 0.33333300 0.66666700 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.00000000 0.50000000 0.50000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is LuB2Ru3 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiTiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91515630
_cell_length_b 5.96410139
_cell_length_c 5.98266097
_cell_angle_alpha 121.63484908
_cell_angle_beta 60.38346514
_cell_angle_gamma 119.73772260
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiCoO4
_chemical_formula_sum 'Li2 Ti2 Co2 O8'
_cell_volume 148.00867111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.12102100 0.87485000 0.63286000 1
Li Li1 1 0.87897900 0.12515000 0.36714000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.75410200 0.28394900 0.77561300 1
O O7 1 0.74085600 0.71670500 0.23504000 1
O O8 1 0.25914400 0.28329500 0.76496000 1
O O9 1 0.24589800 0.71605100 0.22438700 1
O O10 1 0.74061200 0.25850600 0.22375700 1
O O11 1 0.29422900 0.25874800 0.22408700 1
O O12 1 0.70577100 0.74125200 0.77591300 1
O O13 1 0.25938800 0.74149400 0.77624300 1
| null | Description: formula is LiTiCoO4 e_above_hull is 0.0655235289285647 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsScCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64366159
_cell_length_b 7.64366159
_cell_length_c 6.00308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsScCl3
_chemical_formula_sum 'Cs2 Sc2 Cl6'
_cell_volume 303.74443645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.16034100 0.32068200 0.25000000 1
Cl Cl5 1 0.67931800 0.83965900 0.25000000 1
Cl Cl6 1 0.16034100 0.83965900 0.25000000 1
Cl Cl7 1 0.83965900 0.16034100 0.75000000 1
Cl Cl8 1 0.83965900 0.67931800 0.75000000 1
Cl Cl9 1 0.32068200 0.16034100 0.75000000 1
| null | Description: formula is CsScCl3 e_above_hull is 0.0188085583333359 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2Sm2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.13115950
_cell_length_b 15.12827189
_cell_length_c 3.80617583
_cell_angle_alpha 82.81704731
_cell_angle_beta 82.73080099
_cell_angle_gamma 14.45215170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Sm2TlNi2O9
_chemical_formula_sum 'Sr2 Sm2 Tl1 Ni2 O9'
_cell_volume 215.68412080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.41022800 0.42029300 0.57970700 1
Sr Sr1 1 0.57970700 0.58977200 0.41022800 1
Sm Sm2 1 0.29666900 0.29813100 0.70186900 1
Sm Sm3 1 0.70186900 0.70333100 0.29666900 1
Tl Tl4 1 0.96193000 0.03807000 0.96193000 1
Ni Ni5 1 0.85066600 0.85347100 0.14652900 1
Ni Ni6 1 0.14652900 0.14933400 0.85066600 1
O O7 1 0.84837700 0.85090700 0.64898700 1
O O8 1 0.34827100 0.35101300 0.14909300 1
O O9 1 0.14909300 0.15162300 0.34827100 1
O O10 1 0.64898700 0.65172900 0.84837700 1
O O11 1 0.92959900 0.92806500 0.07193500 1
O O12 1 0.07193500 0.07040100 0.92959900 1
O O13 1 0.77949600 0.78032900 0.21967100 1
O O14 1 0.21967100 0.22050400 0.77949600 1
O O15 1 0.52197300 0.47802700 0.52197300 1
| null | Description: formula is Sr2Sm2TlNi2O9 e_above_hull is 0.0154245964062509 and spacegroup is 42. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16035452
_cell_length_b 9.16035452
_cell_length_c 9.16035452
_cell_angle_alpha 96.32200919
_cell_angle_beta 96.32200919
_cell_angle_gamma 141.23931738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3Au
_chemical_formula_sum 'Pb12 Au4'
_cell_volume 453.96840235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.14089600 0.50000000 0.64089600 1
Pb Pb1 1 0.50000000 0.85910400 0.35910400 1
Pb Pb2 1 0.50000000 0.14089600 0.64089600 1
Pb Pb3 1 0.85910400 0.50000000 0.35910400 1
Pb Pb4 1 0.16002600 0.16002600 0.80821300 1
Pb Pb5 1 0.64818700 0.83997400 0.00000000 1
Pb Pb6 1 0.83997400 0.64818700 0.00000000 1
Pb Pb7 1 0.35181300 0.35181300 0.19178700 1
Pb Pb8 1 0.56266400 0.56266400 0.59909000 1
Pb Pb9 1 0.03642500 0.43733600 0.00000000 1
Pb Pb10 1 0.43733600 0.03642500 0.00000000 1
Pb Pb11 1 0.96357500 0.96357500 0.40091000 1
Au Au12 1 0.70596400 0.00000000 0.70596400 1
Au Au13 1 0.00000000 0.29403600 0.29403600 1
Au Au14 1 0.00000000 0.70596400 0.70596400 1
Au Au15 1 0.29403600 0.00000000 0.29403600 1
| null | Description: formula is Pb3Au e_above_hull is 0.0 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586600
_cell_length_b 4.92586600
_cell_length_c 4.92586600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 119.52198032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.16298400 0.33701600 0.66298400 1
Ge Ge1 1 0.33701600 0.66298400 0.16298400 1
Ge Ge2 1 0.66298400 0.16298400 0.33701600 1
Ge Ge3 1 0.83701600 0.83701600 0.83701600 1
Rh Rh4 1 0.87340800 0.62659200 0.37340800 1
Rh Rh5 1 0.62659200 0.37340800 0.87340800 1
Rh Rh6 1 0.37340800 0.87340800 0.62659200 1
Rh Rh7 1 0.12659200 0.12659200 0.12659200 1
| null | Description: formula is GeRh e_above_hull is 0.0420171512500031 and spacegroup is 198. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaEuNbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87018138
_cell_length_b 5.87018138
_cell_length_c 5.87018138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuNbInO6
_chemical_formula_sum 'Ba1 Eu1 Nb1 In1 O6'
_cell_volume 143.03409206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 -0.00000000 -0.00000000 0.00000000 1
O O4 1 0.74075951 0.25924049 0.25924049 1
O O5 1 0.25924049 0.74075951 0.74075951 1
O O6 1 0.74075951 0.25924049 0.74075951 1
O O7 1 0.25924049 0.74075951 0.25924049 1
O O8 1 0.74075951 0.74075951 0.25924049 1
O O9 1 0.25924049 0.25924049 0.74075951 1
| null | Description: formula is BaEuNbInO6 e_above_hull is 0.0630544899444611 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_NpTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39836540
_cell_length_b 4.39836540
_cell_length_c 4.39836540
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTe
_chemical_formula_sum 'Np1 Te1'
_cell_volume 60.16707796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is NpTe e_above_hull is 0.04447918265625 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgMoH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75804100
_cell_length_b 5.89150341
_cell_length_c 7.01486972
_cell_angle_alpha 100.44838446
_cell_angle_beta 94.67159591
_cell_angle_gamma 106.52654185
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoH2O5
_chemical_formula_sum 'Mg2 Mo2 H4 O10'
_cell_volume 222.11056385
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63942600 0.70729000 0.19470100 1
Mg Mg1 1 0.36057400 0.29271000 0.80529900 1
Mo Mo2 1 0.74460000 0.87923400 0.74611200 1
Mo Mo3 1 0.25540000 0.12076600 0.25388800 1
H H4 1 0.06981200 0.59284100 0.18860500 1
H H5 1 0.93018800 0.40715900 0.81139500 1
H H6 1 0.86994500 0.34955800 0.20010100 1
H H7 1 0.13005500 0.65044200 0.79989900 1
O O8 1 0.37807400 0.35981200 0.12203900 1
O O9 1 0.62192600 0.64018800 0.87796100 1
O O10 1 0.35681600 0.86316500 0.17354200 1
O O11 1 0.64318400 0.13683500 0.82645800 1
O O12 1 0.35945100 0.23377600 0.50630700 1
O O13 1 0.64054900 0.76622400 0.49369300 1
O O14 1 0.92491200 0.02903500 0.21252200 1
O O15 1 0.07508800 0.97096500 0.78747800 1
O O16 1 0.09668900 0.47421700 0.78143700 1
O O17 1 0.90331100 0.52578300 0.21856300 1
| null | Description: formula is MgMoH2O5 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02050040
_cell_length_b 5.02050040
_cell_length_c 3.01341500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000525
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCo3B2
_chemical_formula_sum 'Gd1 Co3 B2'
_cell_volume 65.77843950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
| null | Description: formula is GdCo3B2 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2Ba(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61210276
_cell_length_b 8.61210276
_cell_length_c 7.18634711
_cell_angle_alpha 68.93718157
_cell_angle_beta 68.93718157
_cell_angle_gamma 36.80656354
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ba(FeAs)6
_chemical_formula_sum 'K2 Ba1 Fe6 As6'
_cell_volume 295.53620202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66996100 0.66996100 0.00022600 1
K K1 1 0.33003900 0.33003900 0.99977400 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.75096800 0.24903200 0.50000000 1
Fe Fe4 1 0.08353300 0.58398300 0.49945900 1
Fe Fe5 1 0.41601700 0.91646700 0.50054100 1
Fe Fe6 1 0.58398300 0.08353300 0.49945900 1
Fe Fe7 1 0.91646700 0.41601700 0.50054100 1
Fe Fe8 1 0.24903200 0.75096800 0.50000000 1
As As9 1 0.88208700 0.88208700 0.69737700 1
As As10 1 0.21781600 0.21781600 0.69429200 1
As As11 1 0.55184300 0.55184300 0.69697800 1
As As12 1 0.44815700 0.44815700 0.30302200 1
As As13 1 0.78218400 0.78218400 0.30570800 1
As As14 1 0.11791300 0.11791300 0.30262300 1
| null | Description: formula is K2Ba(FeAs)6 e_above_hull is 0.0077898596666665 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37610007
_cell_length_b 6.37610007
_cell_length_c 6.37610007
_cell_angle_alpha 148.28319323
_cell_angle_beta 148.28319323
_cell_angle_gamma 45.46748885
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs
_chemical_formula_sum 'Nb2 As2'
_cell_volume 71.40977341
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.74934300 0.74934300 0.00000000 1
Nb Nb1 1 0.49934300 0.99934300 0.50000000 1
As As2 1 0.16765700 0.16765700 0.00000000 1
As As3 1 0.91765700 0.41765700 0.50000000 1
| null | Description: formula is NbAs e_above_hull is 0.0 and spacegroup is 109. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65241620
_cell_length_b 6.65241620
_cell_length_c 5.28015382
_cell_angle_alpha 83.50499619
_cell_angle_beta 83.50499619
_cell_angle_gamma 84.74195089
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li4 Fe4 O4 F8'
_cell_volume 229.94447946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.78004700 0.60276100 0.67715300 1
Li Li1 1 0.60276100 0.78004700 0.17715300 1
Li Li2 1 0.39723900 0.21995300 0.82284700 1
Li Li3 1 0.21995300 0.39723900 0.32284700 1
Fe Fe4 1 0.92710400 0.07289600 0.75000000 1
Fe Fe5 1 0.25784600 0.74215400 0.75000000 1
Fe Fe6 1 0.74215400 0.25784600 0.25000000 1
Fe Fe7 1 0.07289600 0.92710400 0.25000000 1
O O8 1 0.98781800 0.80400800 0.60877400 1
O O9 1 0.80400800 0.98781800 0.10877400 1
O O10 1 0.19599200 0.01218200 0.89122600 1
O O11 1 0.01218200 0.19599200 0.39122600 1
F F12 1 0.53459400 0.71256900 0.85558500 1
F F13 1 0.86036200 0.36004600 0.89014900 1
F F14 1 0.71256900 0.53459400 0.35558500 1
F F15 1 0.36004600 0.86036200 0.39014900 1
F F16 1 0.63995400 0.13963800 0.60985100 1
F F17 1 0.28743100 0.46540600 0.64441500 1
F F18 1 0.13963800 0.63995400 0.10985100 1
F F19 1 0.46540600 0.28743100 0.14441500 1
| null | Description: formula is LiFeOF2 e_above_hull is 0.0395044775555533 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02024900
_cell_length_b 8.18864300
_cell_length_c 8.31998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2N3
_chemical_formula_sum 'Nb8 N12'
_cell_volume 205.76766328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.18720700 0.47793200 1
Nb Nb1 1 0.25000000 0.31279300 0.97793200 1
Nb Nb2 1 0.75000000 0.81279300 0.52206800 1
Nb Nb3 1 0.75000000 0.68720700 0.02206800 1
Nb Nb4 1 0.25000000 0.99573000 0.80508600 1
Nb Nb5 1 0.25000000 0.50427000 0.30508600 1
Nb Nb6 1 0.75000000 0.00427000 0.19491400 1
Nb Nb7 1 0.75000000 0.49573000 0.69491400 1
N N8 1 0.25000000 0.62574600 0.54557400 1
N N9 1 0.25000000 0.87425400 0.04557400 1
N N10 1 0.75000000 0.37425400 0.45442600 1
N N11 1 0.75000000 0.12574600 0.95442600 1
N N12 1 0.25000000 0.95203200 0.37871900 1
N N13 1 0.25000000 0.54796800 0.87871900 1
N N14 1 0.75000000 0.04796800 0.62128100 1
N N15 1 0.75000000 0.45203200 0.12128100 1
N N16 1 0.25000000 0.29740400 0.72148400 1
N N17 1 0.25000000 0.20259600 0.22148400 1
N N18 1 0.75000000 0.70259600 0.27851600 1
N N19 1 0.75000000 0.79740400 0.77851600 1
| null | Description: formula is Nb2N3 e_above_hull is 0.0213617812999995 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11078962
_cell_length_b 5.11078962
_cell_length_c 5.11078962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyZn2
_chemical_formula_sum 'Ce1 Dy1 Zn2'
_cell_volume 94.39500532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is CeDyZn2 e_above_hull is 0.0263929512500005 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57300551
_cell_length_b 11.57300551
_cell_length_c 3.32028200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.26659887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb5 B6'
_cell_volume 120.58561301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.61420600 0.38579400 0.00000000 1
Nb Nb2 1 0.38579400 0.61420600 0.00000000 1
Nb Nb3 1 0.80565900 0.19434100 0.50000000 1
Nb Nb4 1 0.19434100 0.80565900 0.50000000 1
B B5 1 0.91842100 0.08157900 0.50000000 1
B B6 1 0.08157900 0.91842100 0.50000000 1
B B7 1 0.72778800 0.27221200 0.00000000 1
B B8 1 0.27221200 0.72778800 0.00000000 1
B B9 1 0.53975700 0.46024300 0.50000000 1
B B10 1 0.46024300 0.53975700 0.50000000 1
| null | Description: formula is Nb5B6 e_above_hull is 0.0011702381818174 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67872353
_cell_length_b 8.67872353
_cell_length_c 5.27563200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.27256013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga
_chemical_formula_sum Ga20
_cell_volume 385.09687290
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.32837900 0.22648600 0.75000000 1
Ga Ga1 1 0.60696700 0.39303300 0.49738600 1
Ga Ga2 1 0.67162100 0.77351400 0.25000000 1
Ga Ga3 1 0.91166500 0.63318800 0.25000000 1
Ga Ga4 1 0.33182600 0.91934300 0.75000000 1
Ga Ga5 1 0.66817400 0.08065700 0.25000000 1
Ga Ga6 1 0.08065700 0.66817400 0.75000000 1
Ga Ga7 1 0.00052800 0.99947200 0.75000000 1
Ga Ga8 1 0.08833500 0.36681200 0.75000000 1
Ga Ga9 1 0.36681200 0.08833500 0.25000000 1
Ga Ga10 1 0.60696700 0.39303300 0.00261400 1
Ga Ga11 1 0.21402900 0.78597100 0.25000000 1
Ga Ga12 1 0.22648600 0.32837900 0.25000000 1
Ga Ga13 1 0.78597100 0.21402900 0.75000000 1
Ga Ga14 1 0.39303300 0.60696700 0.99738600 1
Ga Ga15 1 0.91934300 0.33182600 0.25000000 1
Ga Ga16 1 0.99947200 0.00052800 0.25000000 1
Ga Ga17 1 0.77351400 0.67162100 0.75000000 1
Ga Ga18 1 0.39303300 0.60696700 0.50261400 1
Ga Ga19 1 0.63318800 0.91166500 0.75000000 1
| null | Description: formula is Ga e_above_hull is 0.0116824320000001 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Lu2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88104356
_cell_length_b 4.88104356
_cell_length_c 4.88104356
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnPd
_chemical_formula_sum 'Lu2 Zn1 Pd1'
_cell_volume 82.22862957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.75000000 0.75000000 1
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Lu2ZnPd e_above_hull is 0.0077283475000005 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_AlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02417025
_cell_length_b 6.02417025
_cell_length_c 6.65323612
_cell_angle_alpha 81.53498951
_cell_angle_beta 81.53498951
_cell_angle_gamma 119.97023837
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCl3
_chemical_formula_sum 'Al2 Cl6'
_cell_volume 199.90274508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.83338300 0.16661700 0.00000000 1
Al Al1 1 0.16661700 0.83338300 0.00000000 1
Cl Cl2 1 0.20452700 0.20452700 0.78873300 1
Cl Cl3 1 0.79547300 0.79547300 0.21126700 1
Cl Cl4 1 0.06849700 0.43168000 0.21036800 1
Cl Cl5 1 0.56832000 0.93150300 0.78963200 1
Cl Cl6 1 0.93150300 0.56832000 0.78963200 1
Cl Cl7 1 0.43168000 0.06849700 0.21036800 1
| null | Description: formula is AlCl3 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2ErBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92615669
_cell_length_b 6.04942000
_cell_length_c 8.45034904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07142957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErBiO6
_chemical_formula_sum 'Sr4 Er2 Bi2 O12'
_cell_volume 302.94317894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.01118300 0.45637000 0.25065000 1
Sr Sr1 1 0.98881700 0.54363000 0.74935000 1
Sr Sr2 1 0.48881700 0.95637000 0.24935000 1
Sr Sr3 1 0.51118300 0.04363000 0.75065000 1
Er Er4 1 0.00000000 0.00000000 0.50000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91031500 0.03074600 0.24465200 1
O O9 1 0.08968500 0.96925400 0.75534800 1
O O10 1 0.58968500 0.53074600 0.25534800 1
O O11 1 0.41031500 0.46925400 0.74465200 1
O O12 1 0.20080100 0.71283700 0.04923800 1
O O13 1 0.79919900 0.28716300 0.95076200 1
O O14 1 0.29919900 0.21283700 0.45076200 1
O O15 1 0.70080100 0.78716300 0.54923800 1
O O16 1 0.28853900 0.20288600 0.04640900 1
O O17 1 0.71146100 0.79711400 0.95359100 1
O O18 1 0.21146100 0.70288600 0.45359100 1
O O19 1 0.78853900 0.29711400 0.54640900 1
| null | Description: formula is Sr2ErBiO6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_AuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90990300
_cell_length_b 6.92981300
_cell_length_c 7.11072055
_cell_angle_alpha 64.90139298
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuCl3
_chemical_formula_sum 'Au4 Cl12'
_cell_volume 531.45897740
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.58390100 0.27800000 0.03982300 1
Au Au1 1 0.08390100 0.22200000 0.96017700 1
Au Au2 1 0.41609900 0.72200000 0.96017700 1
Au Au3 1 0.91609900 0.77800000 0.03982300 1
Cl Cl4 1 0.65423800 0.13578800 0.82759500 1
Cl Cl5 1 0.15423800 0.36421200 0.17240500 1
Cl Cl6 1 0.34576200 0.86421200 0.17240500 1
Cl Cl7 1 0.84576200 0.63578800 0.82759500 1
Cl Cl8 1 0.99530000 0.93955400 0.24506100 1
Cl Cl9 1 0.49530000 0.56044600 0.75493900 1
Cl Cl10 1 0.00470000 0.06044600 0.75493900 1
Cl Cl11 1 0.50470000 0.43955400 0.24506100 1
Cl Cl12 1 0.83507100 0.51524000 0.32262400 1
Cl Cl13 1 0.33507100 0.98476000 0.67737600 1
Cl Cl14 1 0.16492900 0.48476000 0.67737600 1
Cl Cl15 1 0.66492900 0.01524000 0.32262400 1
| null | Description: formula is AuCl3 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2RbBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30351847
_cell_length_b 9.30351847
_cell_length_c 9.30351847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbBiI6
_chemical_formula_sum 'Cs2 Rb1 Bi1 I6'
_cell_volume 569.41207794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76566500 0.23433500 0.23433500 1
I I5 1 0.23433500 0.23433500 0.76566500 1
I I6 1 0.23433500 0.76566500 0.76566500 1
I I7 1 0.23433500 0.76566500 0.23433500 1
I I8 1 0.76566500 0.23433500 0.76566500 1
I I9 1 0.76566500 0.76566500 0.23433500 1
| null | Description: formula is Cs2RbBiI6 e_above_hull is 0.0509862420000013 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59814550
_cell_length_b 6.59814550
_cell_length_c 6.59814550
_cell_angle_alpha 132.39139335
_cell_angle_beta 132.39139335
_cell_angle_gamma 69.61156168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr2 Bi2 O8'
_cell_volume 153.69146663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.25000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 0.25000000 0.75000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.61590300 0.58682200 0.49419800 1
O O5 1 0.09262500 0.12170500 0.50580200 1
O O6 1 0.87829500 0.38409700 0.97092000 1
O O7 1 0.41317800 0.90737500 0.02908000 1
O O8 1 0.33682200 0.34262500 0.47092000 1
O O9 1 0.87170500 0.86590300 0.52908000 1
O O10 1 0.65737500 0.12829500 0.99419800 1
O O11 1 0.13409700 0.66317800 0.00580200 1
| null | Description: formula is ZrBiO4 e_above_hull is 0.0785633849999998 and spacegroup is 88. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20933485
_cell_length_b 5.20933485
_cell_length_c 5.20933485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuHg2
_chemical_formula_sum 'Yb1 Lu1 Hg2'
_cell_volume 99.96128394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is YbLuHg2 e_above_hull is 0.0053514475000002 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85902850
_cell_length_b 4.85902850
_cell_length_c 4.85902850
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2OsPd
_chemical_formula_sum 'Ho2 Os1 Pd1'
_cell_volume 81.12100835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ho2OsPd e_above_hull is 0.0474203596249998 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20876442
_cell_length_b 5.83963648
_cell_length_c 5.20857213
_cell_angle_alpha 90.02240332
_cell_angle_beta 68.18243503
_cell_angle_gamma 89.91243328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li4 Mn2 Cr2 O8'
_cell_volume 147.08232113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.49702700 0.25004600 0.00290900 1
Li Li1 1 0.00280600 0.75000300 0.49705600 1
Li Li2 1 0.50035700 0.00114500 0.50004300 1
Li Li3 1 0.99988900 0.49883900 0.99955500 1
Mn Mn4 1 0.99626500 0.99864400 0.99472900 1
Mn Mn5 1 0.50527200 0.50120400 0.50375600 1
Cr Cr6 1 0.50159300 0.74997700 0.99872900 1
Cr Cr7 1 0.99988000 0.24996800 0.50015200 1
O O8 1 0.75520000 0.26421700 0.28008200 1
O O9 1 0.27953100 0.73611800 0.75528000 1
O O10 1 0.21974800 0.23567400 0.74477000 1
O O11 1 0.74488300 0.76402700 0.22038100 1
O O12 1 0.22875700 0.00057200 0.23049600 1
O O13 1 0.73534500 0.50020700 0.73611200 1
O O14 1 0.26952900 0.49951300 0.27129300 1
O O15 1 0.76391900 0.99984600 0.76465800 1
| null | Description: formula is Li2MnCrO4 e_above_hull is 0.0219128362500002 and spacegroup is 20. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb7RhBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31381206
_cell_length_b 9.31381206
_cell_length_c 9.31381192
_cell_angle_alpha 107.17819911
_cell_angle_beta 107.17819911
_cell_angle_gamma 107.17820076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RhBr12
_chemical_formula_sum 'Tb7 Rh1 Br12'
_cell_volume 669.56748641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.31063500 0.10282700 0.02611200 1
Tb Tb1 1 0.02611200 0.31063500 0.10282700 1
Tb Tb2 1 0.10282700 0.02611200 0.31063500 1
Tb Tb3 1 0.68936500 0.89717300 0.97388800 1
Tb Tb4 1 0.97388800 0.68936500 0.89717300 1
Tb Tb5 1 0.89717300 0.97388800 0.68936500 1
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.67996000 0.21959900 0.07228900 1
Br Br9 1 0.07228900 0.67996000 0.21959900 1
Br Br10 1 0.21959900 0.07228900 0.67996000 1
Br Br11 1 0.32004000 0.78040100 0.92771100 1
Br Br12 1 0.92771100 0.32004000 0.78040100 1
Br Br13 1 0.78040100 0.92771100 0.32004000 1
Br Br14 1 0.46814300 0.17039900 0.39031000 1
Br Br15 1 0.39031000 0.46814300 0.17039900 1
Br Br16 1 0.17039900 0.39031000 0.46814300 1
Br Br17 1 0.53185700 0.82960100 0.60969000 1
Br Br18 1 0.60969000 0.53185700 0.82960100 1
Br Br19 1 0.82960100 0.60969000 0.53185700 1
| null | Description: formula is Tb7RhBr12 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaLa2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31597302
_cell_length_b 6.31597302
_cell_length_c 11.92853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.33138807
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa2O4
_chemical_formula_sum 'Ba2 La4 O8'
_cell_volume 263.80434977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.88991500 0.11008500 0.25000000 1
Ba Ba1 1 0.11008500 0.88991500 0.75000000 1
La La2 1 0.63379700 0.36620300 0.42747100 1
La La3 1 0.63379700 0.36620300 0.07252900 1
La La4 1 0.36620300 0.63379700 0.57252900 1
La La5 1 0.36620300 0.63379700 0.92747100 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.54593500 0.45406500 0.25000000 1
O O9 1 0.73711500 0.26288500 0.60404500 1
O O10 1 0.73711500 0.26288500 0.89595500 1
O O11 1 0.45406500 0.54593500 0.75000000 1
O O12 1 0.26288500 0.73711500 0.39595500 1
O O13 1 0.26288500 0.73711500 0.10404500 1
| null | Description: formula is BaLa2O4 e_above_hull is 0.0414283300000004 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Al12Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52342642
_cell_length_b 6.52342642
_cell_length_c 6.52342642
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al12 Tc1'
_cell_volume 213.70043881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30802300 0.18752400 0.49554700 1
Al Al1 1 0.81247600 0.12049800 0.30802300 1
Al Al2 1 0.87950200 0.69197700 0.18752400 1
Al Al3 1 0.81247600 0.50445300 0.69197700 1
Al Al4 1 0.12049800 0.30802300 0.81247600 1
Al Al5 1 0.18752400 0.87950200 0.69197700 1
Al Al6 1 0.50445300 0.69197700 0.81247600 1
Al Al7 1 0.49554700 0.30802300 0.18752400 1
Al Al8 1 0.18752400 0.49554700 0.30802300 1
Al Al9 1 0.30802300 0.81247600 0.12049800 1
Al Al10 1 0.69197700 0.18752400 0.87950200 1
Al Al11 1 0.69197700 0.81247600 0.50445300 1
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Al12Tc e_above_hull is 0.0 and spacegroup is 204. Generate the CIF file for this compound. |
# generated using pymatgen
data_KLiBeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13905459
_cell_length_b 5.13905459
_cell_length_c 8.74568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000763
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiBeF4
_chemical_formula_sum 'K2 Li2 Be2 F8'
_cell_volume 200.02804569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.49815700 1
K K1 1 0.00000000 0.00000000 0.99815700 1
Li Li2 1 0.66666700 0.33333300 0.30320200 1
Li Li3 1 0.33333300 0.66666700 0.80320200 1
Be Be4 1 0.33333300 0.66666700 0.19549400 1
Be Be5 1 0.66666700 0.33333300 0.69549400 1
F F6 1 0.62064000 0.66256500 0.25098700 1
F F7 1 0.66256500 0.04192500 0.75098700 1
F F8 1 0.33333300 0.66666700 0.01618700 1
F F9 1 0.66666700 0.33333300 0.51618700 1
F F10 1 0.33743500 0.95807500 0.25098700 1
F F11 1 0.37936000 0.33743500 0.75098700 1
F F12 1 0.95807500 0.62064000 0.75098700 1
F F13 1 0.04192500 0.37936000 0.25098700 1
| null | Description: formula is KLiBeF4 e_above_hull is 0.0 and spacegroup is 173. Generate the CIF file for this compound. |
# generated using pymatgen
data_MoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40338000
_cell_length_b 4.98788600
_cell_length_c 7.06614511
_cell_angle_alpha 73.85765944
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoP2O7
_chemical_formula_sum 'Mo2 P4 O14'
_cell_volume 284.50105645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.05236200 0.78770400 0.72591800 1
Mo Mo1 1 0.55236200 0.21229600 0.27408200 1
P P2 1 0.36715200 0.61390300 0.51009900 1
P P3 1 0.28494400 0.24595300 0.89392300 1
P P4 1 0.86715200 0.38609700 0.48990100 1
P P5 1 0.78494400 0.75404700 0.10607700 1
O O6 1 0.14607800 0.44036400 0.91320700 1
O O7 1 0.22470900 0.00339000 0.82059500 1
O O8 1 0.72470900 0.99661000 0.17940500 1
O O9 1 0.38391900 0.14433500 0.07837700 1
O O10 1 0.98885500 0.14882800 0.53012100 1
O O11 1 0.69610400 0.28381500 0.49044800 1
O O12 1 0.38437000 0.43037500 0.36875000 1
O O13 1 0.64607800 0.55963600 0.08679300 1
O O14 1 0.48885500 0.85117200 0.46987900 1
O O15 1 0.40755300 0.42524900 0.72965500 1
O O16 1 0.90755300 0.57475100 0.27034500 1
O O17 1 0.88437000 0.56962500 0.63125000 1
O O18 1 0.19610400 0.71618500 0.50955200 1
O O19 1 0.88391900 0.85566500 0.92162300 1
| null | Description: formula is MoP2O7 e_above_hull is 0.0 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_CuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47677600
_cell_length_b 6.15155100
_cell_length_c 7.30675800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSeO3
_chemical_formula_sum 'Cu4 Se4 O12'
_cell_volume 246.16954975
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.00867300 0.04562500 0.25000000 1
Se Se5 1 0.50867300 0.45437500 0.75000000 1
Se Se6 1 0.49132700 0.54562500 0.25000000 1
Se Se7 1 0.99132700 0.95437500 0.75000000 1
O O8 1 0.91521300 0.20593400 0.43244100 1
O O9 1 0.41521300 0.29406600 0.56755900 1
O O10 1 0.58478700 0.70593400 0.06755900 1
O O11 1 0.08478700 0.79406600 0.93244100 1
O O12 1 0.08478700 0.79406600 0.56755900 1
O O13 1 0.58478700 0.70593400 0.43244100 1
O O14 1 0.41521300 0.29406600 0.93244100 1
O O15 1 0.91521300 0.20593400 0.06755900 1
O O16 1 0.33469700 0.07134400 0.25000000 1
O O17 1 0.83469700 0.42865600 0.75000000 1
O O18 1 0.16530300 0.57134400 0.25000000 1
O O19 1 0.66530300 0.92865600 0.75000000 1
| null | Description: formula is CuSeO3 e_above_hull is 0.0287679225000125 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Gd2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15984728
_cell_length_b 5.15984728
_cell_length_c 5.15984728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlZn
_chemical_formula_sum 'Gd2 Al1 Zn1'
_cell_volume 97.13942862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Gd2AlZn e_above_hull is 0.0051051918749998 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34500962
_cell_length_b 5.34500962
_cell_length_c 7.96328900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 197.02444438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.70306700 1
Al Al2 1 0.33333300 0.66666700 0.29693300 1
Si Si3 1 0.66666700 0.33333300 0.28647200 1
Si Si4 1 0.33333300 0.66666700 0.71352800 1
O O5 1 0.66666700 0.33333300 0.48741400 1
O O6 1 0.33333300 0.66666700 0.51258600 1
O O7 1 0.56237200 0.98877100 0.79042900 1
O O8 1 0.42640000 0.43762800 0.79042900 1
O O9 1 0.01122900 0.57360000 0.79042900 1
O O10 1 0.43762800 0.01122900 0.20957100 1
O O11 1 0.57360000 0.56237200 0.20957100 1
O O12 1 0.98877100 0.42640000 0.20957100 1
| null | Description: formula is BaAl2(SiO4)2 e_above_hull is 0.0046539800000005 and spacegroup is 147. Generate the CIF file for this compound. |
# generated using pymatgen
data_TaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96613724
_cell_length_b 6.96613724
_cell_length_c 12.51991874
_cell_angle_alpha 79.40092853
_cell_angle_beta 79.40092853
_cell_angle_gamma 55.52735059
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTlCl6
_chemical_formula_sum 'Ta2 Tl2 Cl12'
_cell_volume 489.92593139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1
Ta Ta1 1 0.00000000 0.50000000 0.00000000 1
Tl Tl2 1 0.88147100 0.11852900 0.75000000 1
Tl Tl3 1 0.11852900 0.88147100 0.25000000 1
Cl Cl4 1 0.46289700 0.70032400 0.60341100 1
Cl Cl5 1 0.53710300 0.29967600 0.39658900 1
Cl Cl6 1 0.29967600 0.53710300 0.89658900 1
Cl Cl7 1 0.70032400 0.46289700 0.10341100 1
Cl Cl8 1 0.37072300 0.20084700 0.65902700 1
Cl Cl9 1 0.62927700 0.79915300 0.34097300 1
Cl Cl10 1 0.79915200 0.62927700 0.84097300 1
Cl Cl11 1 0.20084700 0.37072300 0.15902700 1
Cl Cl12 1 0.79583300 0.89407700 0.04020400 1
Cl Cl13 1 0.20416700 0.10592300 0.95979600 1
Cl Cl14 1 0.10592300 0.20416700 0.45979600 1
Cl Cl15 1 0.89407700 0.79583300 0.54020400 1
| null | Description: formula is TaTlCl6 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2CuBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50481529
_cell_length_b 6.50481529
_cell_length_c 6.50481529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CuBiF6
_chemical_formula_sum 'Cs2 Cu1 Bi1 F6'
_cell_volume 194.62109348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74921900 0.25078100 0.25078100 1
F F5 1 0.25078100 0.25078100 0.74921900 1
F F6 1 0.25078100 0.74921900 0.74921900 1
F F7 1 0.25078100 0.74921900 0.25078100 1
F F8 1 0.74921900 0.25078100 0.74921900 1
F F9 1 0.74921900 0.74921900 0.25078100 1
| null | Description: formula is Cs2CuBiF6 e_above_hull is 0.0619766045000007 and spacegroup is 225. Generate the CIF file for this compound. |