ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-757614 | mp-757614 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05251505
_cell_length_b 6.14432100
_cell_length_c 5.07021889
_cell_angle_alpha 89.99990513
_cell_angle_beta 107.50032976
_cell_angle_gamma 89.99989371
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99283189
_cell_length_b 4.08172405
_cell_length_c 6.14432100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7893812349784297,
4.9614454360510393e-17,
5.500034529660773
],
[
0.5007826297142756,
2.417772462184909,
5.500027896462294
],
[
-0.26154834552412587,
4.835544924369818,
0.6441567748273233
],
[
3.0270452072249787,
2.417772462184909,
0.6441695523374296
... | [
[
5.052515049991306,
0,
0.000009372973527407204
],
[
-1.5246720555069022,
4.835544924369818,
0.000008395237314093962
],
[
0,
0,
6.144321000000001
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.94494 | 1.6147 | 0 | 59 | 59 | [
"Fe",
"Li",
"O"
] |
mvc-14333 | mvc-14333 | VZnF5 | # generated using pymatgen
data_VZnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35904981
_cell_length_b 5.35904981
_cell_length_c 7.63221463
_cell_angle_alpha 68.83098859
_cell_angle_beta 68.83098859
_cell_angle_gamma 71.75949430
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VZnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68432800
_cell_length_b 6.28172800
_cell_length_c 7.63221463
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46752898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5165110391186265,
0,
2.8687710312241026
],
[
0.1507891781268866,
2.319638794415899,
4.907810421827953
],
[
2.8171702990026475,
2.5663623059815697,
0.06689183667582066
],
[
-1.1507253218797446,
4.319825950886711,
0.973233800... | [
[
5.033022078237253,
0,
-1.84068020743349
],
[
-2.065062601107719,
4.886001100397469,
-0.7628398039444316
],
[
0,
0,
7.578222269881695
]
] | [
23,
23,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.915023 | 0.0443 | 0.041716 | 15 | 15 | [
"F",
"V",
"Zn"
] |
mp-977462 | mp-977462 | ZrCdAu2 | # generated using pymatgen
data_ZrCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80619348
_cell_length_b 4.80619348
_cell_length_c 4.80619348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79698400
_cell_length_b 6.79698400
_cell_length_c 6.79698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7748570994554247,
1.9621202718485635,
4.806193479999999
],
[
1.3874285497277123,
0.9810601359242818,
2.40309674
],
[
4.162285649183137,
2.943180407772846,
7.209290219999999
]
] | [
[
4.162285649183136,
0,
2.4030967399999996
],
[
1.3874285497277132,
3.924240543697129,
2.4030967399999996
],
[
0,
0,
4.80619348
]
] | [
40,
48,
79,
79
] | [
1,
1,
1
] | -0.454226 | 0 | 0 | 225 | 225 | [
"Zr",
"Cd",
"Au"
] |
mp-1207525 | mp-1207525 | YbNiAs | # generated using pymatgen
data_YbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00513282
_cell_length_b 4.00513282
_cell_length_c 16.18999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00513282
_cell_length_b 4.00513282
_cell_length_c 16.18999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
12.142494750000001
],
[
0,
0,
4.04749825
],
[
0,
0,
0
],
[
0,
0,
8.0949965
],
[
2.0025660019768217,
1.1561823344076891,
14.158003168563003
],
[
-6.663237370734874e-16,
2.3123646688153783,
2.0319898314370004
],
[
... | [
[
4.005132003953644,
0,
1.1345615579307087e-15
],
[
-2.002566001976823,
3.4685470032230667,
2.4524365440865064e-16
],
[
0,
0,
16.189993
]
] | [
70,
70,
70,
70,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.899026 | 0 | 0 | 194 | 194 | [
"As",
"Ni",
"Yb"
] |
mp-753798 | mp-753798 | Rb2SnO3 | # generated using pymatgen
data_Rb2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65688511
_cell_length_b 6.65688511
_cell_length_c 5.87300300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.08157205
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53319000
_cell_length_b 10.97759199
_cell_length_c 5.87300300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3741186663519995,
2.99475787419082,
4.2098033737148155
],
[
1.4376171663519999,
1.2060921736636288,
2.982361274492089
],
[
1.4376171663519997,
3.2165770676332404,
0.052621962512567406
],
[
4.3741186663519995,
5.005242768160431,
1.280064061735295
],
... | [
[
5.873003,
0,
3.596177162666401e-16
],
[
-3.8033457274684737e-16,
6.21133494182406,
-2.3944597737726174
],
[
0,
0,
6.65688511
]
] | [
37,
37,
37,
37,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.923213 | 2.1292 | 0 | 36 | 36 | [
"Rb",
"Sn",
"O"
] |
mp-2811 | mp-2811 | MoN | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77227990
_cell_length_b 5.77227990
_cell_length_c 5.67810200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999883
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77227990
_cell_length_b 5.77227990
_cell_length_c 5.67810200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
1.432971245536001,
2.4382485135148104,
4.223170207307157
],
[
4.272022245536002,
4.876492028088531,
-0.000002985719633003832
],
[
4.272022245536001,
2.5606925765754815,
1.3370244825269069
],
[
1.432971245536001,
2.43824851351481,
1.549115365392957
],
... | [
[
5.678102,
0,
3.476834719766092e-16
],
[
1.913878938529946e-15,
4.998941090090293,
-2.886140052080137
],
[
0,
0,
5.7722799
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.547115 | 0 | 0 | 186 | 186 | [
"Mo",
"N"
] |
mp-22631 | mp-22631 | Co2N | # generated using pymatgen
data_Co2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83870500
_cell_length_b 4.29200000
_cell_length_c 4.53906100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_Co2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83870500
_cell_length_b 4.29200000
_cell_length_c 4.53906100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
1.4193525,
0.984421704,
3.7431548098940004
],
[
1.4193524999999998,
3.307578296,
0.7959061901060004
],
[
-7.112615710777184e-17,
1.1615782959999998,
1.473624309894
],
[
-1.9168304598925015e-16,
3.1304217039999997,
3.0654366901060004
],
[
1.419352... | [
[
2.838705,
0,
1.7382054959867937e-16
],
[
-2.62809203097022e-16,
4.292,
2.62809203097022e-16
],
[
0,
0,
4.539061
]
] | [
27,
27,
27,
27,
7,
7
] | [
1,
1,
1
] | -0.052911 | 0 | 0 | 58 | 58 | [
"Co",
"N"
] |
mp-1216676 | mp-1216676 | TiP2W | # generated using pymatgen
data_TiP2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03223217
_cell_length_b 6.03223217
_cell_length_c 6.03223217
_cell_angle_alpha 148.92778168
_cell_angle_beta 148.31892276
_cell_angle_gamma 44.96796308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiP2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23141400
_cell_length_b 3.29312800
_cell_length_c 11.14740200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8551985400793733,
3.149101822663184,
4.238142180945956
],
[
0.3468537834112555,
2.09946753732136,
1.2476604174893713
],
[
1.1967122883625252,
1.3198973015659683,
4.304668491291201
],
[
2.278796436993673,
0.7964571343560403,
2.164778352084841
]
] | [
[
3.1133440847716214,
0,
-0.8655201050015574
],
[
-0.24989595061775077,
3.1582005985877153,
-0.8988954434841337
],
[
0,
0,
6.03223217
]
] | [
22,
15,
15,
74
] | [
1,
1,
1
] | -0.814777 | 0 | 0 | 44 | 44 | [
"P",
"Ti",
"W"
] |
mp-1247489 | mp-1247489 | Mg2VIn3S8 | # generated using pymatgen
data_Mg2VIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62239251
_cell_length_b 7.57440920
_cell_length_c 7.63214472
_cell_angle_alpha 60.02166382
_cell_angle_beta 60.05301199
_cell_angle_gamma 59.61499408
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2VIn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63276437
_cell_length_b 7.63276437
_cell_length_c 18.49991422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.166137186333262,
3.8812226068950624,
3.7443705478486855
],
[
6.570077772498447,
2.336579367121319,
11.330516554194665
],
[
3.2863623387970913,
0.000049743559894058364,
5.664991119882156
],
[
4.368344133096923,
3.1088916600907104,
7.53785908017764
],
... | [
[
6.572584895781151,
0,
3.7239623360213003
],
[
2.1637784187276266,
6.2179449867510765,
3.7452500351018445
],
[
0,
0,
7.605930820068354
]
] | [
12,
12,
23,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.113421 | 0 | 0.056771 | 166 | 166 | [
"In",
"Mg",
"S",
"V"
] |
mp-1219736 | mp-1219736 | PrSO | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02099515
_cell_length_b 7.02099515
_cell_length_c 7.02099515
_cell_angle_alpha 147.56867835
_cell_angle_beta 141.25588100
_cell_angle_gamma 51.39237430
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92127600
_cell_length_b 4.65774400
_cell_length_c 12.65332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.1163615696367108,
1.4715575750118475,
3.838625137874681
],
[
2.1995999991626833,
2.8994531241497694,
0.5423607372889986
],
[
-0.34949628653468917,
3.399951333246571,
-1.2017479570771312
],
[
-0.09981955890761715,
0.9710593659150456,
-0.3432309744488888... | [
[
3.7652774142417,
0,
-1.095030343310303
],
[
-0.44931584544230657,
4.371010699161617,
-1.5449789315260203
],
[
0,
0,
7.02099515
]
] | [
59,
59,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.871551 | 1.2871 | 0.051728 | 71 | 71 | [
"O",
"Pr",
"S"
] |
mp-568539 | mp-568539 | LaInRh | # generated using pymatgen
data_LaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70871970
_cell_length_b 7.70871970
_cell_length_c 4.14100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70871970
_cell_length_b 7.70871970
_cell_length_c 4.14100600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.070503,
3.7202601449587586e-16,
4.516261358320801
],
[
2.070503000000001,
2.764750097130901,
1.5962290448966816
],
[
2.0705030000000013,
3.911197169300661,
5.450588842672472
],
[
1.1830803171801172e-31,
1.6614174932746906e-16,
1.8954662521542003
],
... | [
[
4.141006,
0,
2.535634871574992e-16
],
[
2.5559322739946817e-15,
6.675947266431564,
-3.854360154110045
],
[
0,
0,
7.7087197
]
] | [
57,
57,
57,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.722875 | 0 | 0 | 189 | 189 | [
"In",
"La",
"Rh"
] |
mp-865450 | mp-865450 | ThGa3 | # generated using pymatgen
data_ThGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47084015
_cell_length_b 6.47084015
_cell_length_c 4.62174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000156
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47084015
_cell_length_b 6.47084015
_cell_length_c 4.62174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1554357500000014,
3.735941243758055,
1.0171898259857092e-7
],
[
3.466307250000001,
1.8679706218790275,
3.235420125859492
],
[
3.466307250000002,
4.80075361314211,
-1.844309022582
],
[
3.4663072500000007,
1.6063165049899442,
4.373539838333136e-8
],
... | [
[
4.621743,
0,
2.830001385715843e-16
],
[
2.1454961560323457e-15,
5.603911865637082,
-3.2354199224215257
],
[
0,
0,
6.47084015
]
] | [
90,
90,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.526728 | 0 | 0 | 194 | 194 | [
"Th",
"Ga"
] |
mp-1006399 | mp-1006399 | CeZnIn | # generated using pymatgen
data_CeZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78309544
_cell_length_b 4.78309544
_cell_length_c 7.37412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999228
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78309544
_cell_length_b 4.78309544
_cell_length_c 7.37412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.6870625
],
[
2.3915479990643385,
1.3807606662158742,
1.8435312500000012
],
[
-3.250398468205176e-16,
2.7615213324317494,
5.53059375
],
[
2.3915479990643385,
1.3807606662158742,
5.530593750000001
],
[
-3.250398... | [
[
4.783095998128676,
0,
1.35494082142912e-15
],
[
-2.3915479990643385,
4.142281998647624,
2.928801260306151e-16
],
[
0,
0,
7.374125
]
] | [
58,
58,
30,
30,
49,
49
] | [
1,
1,
1
] | -0.342506 | 0 | 0 | 194 | 194 | [
"Ce",
"In",
"Zn"
] |
mp-1112716 | mp-1112716 | Cs2KSbCl6 | # generated using pymatgen
data_Cs2KSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05365208
_cell_length_b 8.05365208
_cell_length_c 8.05365208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2KSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38958400
_cell_length_b 11.38958400
_cell_length_c 11.38958400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3248890981737964,
1.6439448468253641,
4.026826040000001
],
[
6.974667294521385,
4.9318345404761,
12.080478119999999
],
[
4.649778196347591,
3.287889693650732,
8.053652079999999
],
[
0,
0,
0
],
[
3.413578865510226,
5.036139553117475,
5.9... | [
[
6.974667294521385,
0,
4.0268260399999996
],
[
2.324889098173793,
6.575779387301468,
4.02682604
],
[
0,
0,
8.053652079999999
]
] | [
55,
55,
19,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.936785 | 3.4088 | 0.012231 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Sb"
] |
mp-1184955 | mp-1184955 | Li2TlCd | # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80577911
_cell_length_b 4.80577911
_cell_length_c 4.80577911
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79639800
_cell_length_b 6.79639800
_cell_length_c 6.79639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.161926794236569,
2.942926659006667,
7.208668664999998
],
[
1.3873089314121896,
0.980975553002222,
2.402889554999998
],
[
0,
0,
0
],
[
2.7746178628243796,
1.9619511060044452,
4.805779109999998
]
] | [
[
4.16192679423657,
0,
2.4028895549999993
],
[
1.387308931412189,
3.9239022120088896,
2.402889555
],
[
0,
0,
4.805779109999999
]
] | [
3,
3,
81,
48
] | [
1,
1,
1
] | -0.249571 | 0 | 0 | 225 | 225 | [
"Cd",
"Li",
"Tl"
] |
mp-1219168 | mp-1219168 | Sm2Co16Ge | # generated using pymatgen
data_Sm2Co16Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31485780
_cell_length_b 6.31485806
_cell_length_c 6.31485780
_cell_angle_alpha 83.18296987
_cell_angle_beta 83.18297530
_cell_angle_gamma 83.18296987
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2Co16Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38379573
_cell_length_b 8.38379573
_cell_length_c 12.16687200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3866068422888698,
2.145488168135195,
2.6889044431523326
],
[
4.515573277685411,
4.059365316463331,
5.08753466830068
],
[
0.20463235430058022,
1.8091135011380304,
4.721198713451946
],
[
4.471716290563944,
0.011521943700965362,
2.3681442760268485
],
... | [
[
6.2702137236739715,
0,
0.7495679938454869
],
[
0.6652984678929811,
6.234818020002659,
0.7495673687469455
],
[
0,
0,
6.3148578
]
] | [
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32
] | [
1,
1,
1
] | -0.082987 | 0 | 0.048348 | 160 | 160 | [
"Co",
"Ge",
"Sm"
] |
mp-5244 | mp-5244 | Ti2SbP | # generated using pymatgen
data_Ti2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63798301
_cell_length_b 3.63798301
_cell_length_c 12.66618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63798301
_cell_length_b 3.63798301
_cell_length_c 12.66618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.061751090411007e-17,
2.100390665059738,
5.066473200000001
],
[
1.8189909985596315,
1.0501953325298687,
7.5997098
],
[
1.8189909985596315,
1.0501953325298687,
11.3995647
],
[
-6.061751090411007e-17,
2.100390665059738,
1.2666183000000002
],
[
-6... | [
[
3.6379819971192626,
0,
1.0305564256811131e-15
],
[
-1.8189909985596313,
3.1505859975896064,
2.2276221242744766e-16
],
[
0,
0,
12.666183
]
] | [
22,
22,
22,
22,
51,
51,
15,
15
] | [
1,
1,
1
] | -0.955045 | 0 | 0 | 194 | 194 | [
"Ti",
"Sb",
"P"
] |
mp-1218707 | mp-1218707 | Sr2SeS | # generated using pymatgen
data_Sr2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57869049
_cell_length_b 7.57869049
_cell_length_c 7.57869077
_cell_angle_alpha 33.52427717
_cell_angle_beta 33.52427717
_cell_angle_gamma 33.52428108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37137579
_cell_length_b 4.37137579
_cell_length_c 21.43833439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.504619776782197,
0.9212777755293543,
2.583221315809817
],
[
4.583975594643933,
2.8067654726339106,
7.516871808216458
],
[
0,
0,
0
],
[
3.0442976857130652,
1.8640216240816325,
5.0500465620131365
]
] | [
[
4.1856369940698555,
0,
1.260701177013137
],
[
1.9029583773562748,
3.728043248163265,
1.260701177013137
],
[
0,
0,
7.57869077
]
] | [
38,
38,
34,
16
] | [
1,
1,
1
] | -2.340287 | 2.4104 | 0.006401 | 166 | 166 | [
"S",
"Se",
"Sr"
] |
mp-10580 | mp-10580 | La(AlGe)2 | # generated using pymatgen
data_La(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33591428
_cell_length_b 4.33591428
_cell_length_c 7.00660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000433
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33591428
_cell_length_b 4.33591428
_cell_length_c 7.00660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-6.779921075999272e-17,
2.5033413313539725,
4.476914221248001
],
[
2.167956998111697,
1.2516706656769858,
2.529693778752001
],
[
-6.779921075999272e-17,
2.5033413313539725,
1.8935007789600002
],
[
2.167956998111697,
1.25167066567... | [
[
4.335913996223394,
0,
1.2282644701229968e-15
],
[
-2.1679569981116984,
3.755011997030959,
2.65498177218965e-16
],
[
0,
0,
7.006608
]
] | [
57,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.477087 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"La"
] |
mp-8116 | mp-8116 | K(MoS)3 | # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00104557
_cell_length_b 9.00104557
_cell_length_c 4.45531400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00104557
_cell_length_b 9.00104557
_cell_length_c 4.45531400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.113828500000002,
5.196756248304018,
-2.8661359731861247e-7
],
[
3.341485500000001,
2.598378124152009,
4.500522641693203
],
[
3.3414855,
0.26208800787071596,
7.480885972364627
],
[
3.3414855000000006,
1.1854528548256225,
0.9870545918256276
],
[
... | [
[
4.455314,
0,
2.7280930146481956e-16
],
[
2.984420746231471e-15,
7.795134372456026,
-4.5005232149203955
],
[
0,
0,
9.00104557
]
] | [
19,
19,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.01356 | 0.704 | 0 | 176 | 176 | [
"K",
"Mo",
"S"
] |
mp-505589 | mp-505589 | BaYFeCuO5 | # generated using pymatgen
data_BaYFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89946500
_cell_length_b 3.89946500
_cell_length_c 7.94520300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaYFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89946500
_cell_length_b 3.89946500
_cell_length_c 7.94520300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9497324999999999,
1.9497325,
7.927397800077
],
[
1.9497324999999999,
1.9497325,
3.6865741920000006
],
[
0,
0,
5.604109210035
],
[
0,
0,
2.027242381059
],
[
1.9497325,
0,
5.054468011698001
],
[
-1.1938668326592836e-16,
1.9497... | [
[
3.899465,
0,
2.387733665318567e-16
],
[
-2.387733665318567e-16,
3.899465,
2.387733665318567e-16
],
[
0,
0,
7.945203
]
] | [
56,
39,
26,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46778 | 0 | 0.010365 | 99 | 99 | [
"Ba",
"Cu",
"Fe",
"O",
"Y"
] |
mp-1909 | mp-1909 | LaMg2 | # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21009884
_cell_length_b 6.21009884
_cell_length_c 6.21009884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78240600
_cell_length_b 8.78240600
_cell_length_c 8.78240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
5.378103355452275,
3.8028933525624273,
9.31514826
],
[
5.378103355452274,
1.9014466762812137,
6.21009884
],
[
2.6890516777261375,
1.9014466762812137,
7.76262355
],
[
2.6890516777261375,
1.901446676281214,
4.65757413
],
[
... | [
[
5.378103355452275,
0,
3.1050494199999994
],
[
1.792701118484091,
5.070524470083236,
3.1050494200000003
],
[
0,
0,
6.21009884
]
] | [
57,
57,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.124504 | 0 | 0.000514 | 227 | 227 | [
"La",
"Mg"
] |
mp-1104829 | mp-1104829 | Nb5SnSe8 | # generated using pymatgen
data_Nb5SnSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50820259
_cell_length_b 9.50820259
_cell_length_c 9.41326925
_cell_angle_alpha 76.95150374
_cell_angle_beta 76.95150374
_cell_angle_gamma 20.96173087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5SnSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.69913001
_cell_length_b 3.45922000
_cell_length_c 9.41326925
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.27390709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.7839249055741422,
9.144335972283901,
0.13496659877014372
],
[
1.2244158264983296,
0.01744402912267849,
6.618691703578827
],
[
2.2785535258250733,
3.3865420361599248,
2.808726831492802
],
[
0.729787206247398,
5.775237965246653,
... | [
[
3.401505379172275,
0,
-0.6292568390707403
],
[
-0.39316464709980375,
9.161780001406578,
-2.1252874485802895
],
[
0,
0,
9.50820259
]
] | [
41,
41,
41,
41,
41,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.996447 | 0 | 0.073509 | 12 | 12 | [
"Nb",
"Se",
"Sn"
] |
mp-626 | mp-626 | La4Rh3 | # generated using pymatgen
data_La4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81499419
_cell_length_b 7.81499419
_cell_length_c 7.81499419
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02397800
_cell_length_b 9.02397800
_cell_length_c 9.02397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.526035387754376,
3.1904580179641124,
-3.0389933465489625
],
[
1.4325952020865873,
2.481327676143301,
4.920494876669677
],
[
0.8188331876630746,
6.380916035928226,
-4.19699834490078
],
[
1.4325952020865869,
3.8995883597849246,
1.012997781669677
],
[... | [
[
7.368047183672503,
0,
-2.604998064488309
],
[
-3.6840235918362523,
6.380916035928226,
-2.6049980627558464
],
[
0,
0,
7.81499419
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.70523 | 0 | 0 | 220 | 220 | [
"La",
"Rh"
] |
mp-21853 | mp-21853 | SmIn2Ir | # generated using pymatgen
data_SmIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60696883
_cell_length_b 5.60696883
_cell_length_c 8.09340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.93032583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38791000
_cell_length_b 10.31981800
_cell_length_c 8.09340000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.099514604820071e-16,
0.7278258044376165,
2.02335
],
[
2.1939550010393547,
4.4320831980551585,
6.070050000000002
],
[
2.3351066895126035e-15,
3.668808818770418,
3.631581420600001
],
[
2.193955001039354,
1.4911001837223565,
4.461818579400001
],
[
... | [
[
4.387910002078706,
0,
1.2429937398077767e-15
],
[
-2.1939550010393503,
5.159909002492775,
3.433278215289239e-16
],
[
0,
0,
8.0934
]
] | [
62,
62,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.537526 | 0 | 0 | 63 | 63 | [
"In",
"Ir",
"Sm"
] |
mp-1215403 | mp-1215403 | ZnHgTe2 | # generated using pymatgen
data_ZnHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54060900
_cell_length_b 4.54060900
_cell_length_c 6.42513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnHgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54060900
_cell_length_b 4.54060900
_cell_length_c 6.42513100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2703045,
2.2703045,
3.2125655000000006
],
[
0,
0,
0
],
[
-1.390160569507416e-16,
2.2703045,
1.7462349534420003
],
[
2.2703045,
0,
4.678896046558001
]
] | [
[
4.540609,
0,
2.780321139014832e-16
],
[
-2.780321139014832e-16,
4.540609,
2.780321139014832e-16
],
[
0,
0,
6.425131
]
] | [
30,
80,
52,
52
] | [
1,
1,
1
] | -0.521203 | 0 | 0.010606 | 115 | 115 | [
"Hg",
"Te",
"Zn"
] |
mp-1186223 | mp-1186223 | NbFeRu2 | # generated using pymatgen
data_NbFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33975898
_cell_length_b 4.33975898
_cell_length_c 4.33975898
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13734601
_cell_length_b 6.13734601
_cell_length_c 6.13734601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5055610153210957,
1.771699184610197,
4.339758979999999
],
[
3.758341522981644,
2.6575487769152963,
6.50963847
],
[
1.2527805076605478,
0.8858495923050987,
2.169879490000001
]
] | [
[
3.758341522981644,
0,
2.1698794899999996
],
[
1.2527805076605476,
3.543398369220395,
2.16987949
],
[
0,
0,
4.33975898
]
] | [
41,
26,
44,
44
] | [
1,
1,
1
] | -0.089629 | 0 | 0.032616 | 225 | 225 | [
"Fe",
"Nb",
"Ru"
] |
mp-1184005 | mp-1184005 | GaCuNi2 | # generated using pymatgen
data_GaCuNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04483181
_cell_length_b 4.04483181
_cell_length_c 4.04483181
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCuNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72025600
_cell_length_b 5.72025600
_cell_length_c 5.72025600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.335284734330261,
1.651295671646353,
4.04483181
],
[
3.5029271014953913,
2.476943507469529,
6.067247715
],
[
1.1676423671651304,
0.8256478358231761,
2.0224159050000003
]
] | [
[
3.5029271014953913,
0,
2.0224159050000003
],
[
1.1676423671651304,
3.3025913432927045,
2.022415905
],
[
0,
0,
4.044831809999999
]
] | [
31,
29,
28,
28
] | [
1,
1,
1
] | -0.258106 | 0 | 0.002275 | 225 | 225 | [
"Cu",
"Ga",
"Ni"
] |
mp-1188805 | mp-1188805 | Tb3Co11B4 | # generated using pymatgen
data_Tb3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03574603
_cell_length_b 5.03681168
_cell_length_c 9.76403700
_cell_angle_alpha 90.00008808
_cell_angle_beta 89.99981944
_cell_angle_gamma 119.99299678
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627885
_cell_length_b 5.03627885
_cell_length_c 9.76403700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.035640279308365,
0,
0.0004259587020702038
],
[
5.035720851244845,
0,
3.3356647735639817
],
[
0.00003525022220982496,
0,
6.427987770432086
],
[
5.035627928977603,
2.907600502868135,
0.0002991539683244567
],
[
2.517521471648693,
1.45471415635... | [
[
5.0357460299749945,
0,
0.000015869481329311708
],
[
2.5178733736140986,
4.36231465922331,
0.000008126461222046998
],
[
0,
0,
9.764037
]
] | [
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.360475 | 0 | 0.003917 | 191 | 191 | [
"B",
"Co",
"Tb"
] |
mp-1184375 | mp-1184375 | EuAu3 | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12499237
_cell_length_b 5.12499237
_cell_length_c 5.12499237
_cell_angle_alpha 124.20302907
_cell_angle_beta 124.20302907
_cell_angle_gamma 82.86231088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79603400
_cell_length_b 4.79603400
_cell_length_c 7.68494000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
2.8819441679268674,
1.0171765485804265,
0.3184009267356542
],
[
0.16857383668843084,
3.0515296457412804,
0.31840092656277647
],
[
1.5252590023076489,
2.034353097160853,
2.8808971116492152
]
] | [
[
4.238629333546086,
0,
-2.2440952581779072
],
[
-1.1881113289307876,
4.068706194321707,
-2.244095258523662
],
[
0,
0,
5.12499237
]
] | [
63,
79,
79,
79
] | [
1,
1,
1
] | -0.527328 | 0 | 0.058548 | 139 | 139 | [
"Au",
"Eu"
] |
mp-6980 | mp-6980 | ScCuS2 | # generated using pymatgen
data_ScCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75108843
_cell_length_b 3.75108843
_cell_length_c 6.01442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75108843
_cell_length_b 3.75108843
_cell_length_c 6.01442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.998484748721
],
[
1.8755439984148508,
1.0828459990891233,
3.6078695098010005
],
[
-8.789668251326175e-16,
2.165691998178247,
4.442858702300001
],
[
1.8755439984148508,
1.0828459990891233,
1.3308848779780007
]
] | [
[
3.7510879968297024,
0,
1.062596747726956e-15
],
[
-1.8755439984148519,
3.24853799726737,
2.296879219559085e-16
],
[
0,
0,
6.014429
]
] | [
21,
29,
16,
16
] | [
1,
1,
1
] | -1.533377 | 0.9184 | 0 | 156 | 156 | [
"Sc",
"Cu",
"S"
] |
mp-7980 | mp-7980 | Ba3SrTa2O9 | # generated using pymatgen
data_Ba3SrTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02189248
_cell_length_b 6.02189248
_cell_length_c 7.67679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000522
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3SrTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02189248
_cell_length_b 6.02189248
_cell_length_c 7.67679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.01094600243552,
1.738370667898795,
2.3411768175600014
],
[
0,
0,
0
],
[
1.1476355422437124e-15,
3.4767413357975903,
5.335618182440001
],
[
0,
0,
3.8383975
],
[
3.01094600243552,
1.738370667898795,
6.405878557365001
],
[
1.147635... | [
[
6.021892004871039,
0,
1.7058631695516123e-15
],
[
-3.0109460024355195,
5.215112003696386,
3.6873456752207587e-16
],
[
0,
0,
7.676795
]
] | [
56,
56,
56,
38,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.390991 | 3.3835 | 0.014887 | 164 | 164 | [
"Ba",
"O",
"Sr",
"Ta"
] |
mp-31492 | mp-31492 | CeGaNi | # generated using pymatgen
data_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89442955
_cell_length_b 6.89442955
_cell_length_c 3.99527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89442955
_cell_length_b 6.89442955
_cell_length_c 3.99527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.997636,
6.744447087834015e-16,
3.992226325357048
],
[
1.9976360000000013,
3.4573695673131315,
-1.996113425771742
],
[
1.9976360000000009,
2.513381829909447,
1.4511014210622843
],
[
1.7430133954761277e-15,
4.552650174371038,
2.6284733417792228
],
[
... | [
[
3.995272,
0,
2.446398533261522e-16
],
[
2.2859431908480717e-15,
5.970751397222579,
-3.4472152293524103
],
[
0,
0,
6.89442955
]
] | [
58,
58,
58,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.613873 | 0 | 0 | 189 | 189 | [
"Ce",
"Ga",
"Ni"
] |
mp-989560 | mp-989560 | Cs2TlSiH6 | # generated using pymatgen
data_Cs2TlSiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34900855
_cell_length_b 6.34900855
_cell_length_c 6.34900855
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2TlSiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97885400
_cell_length_b 8.97885400
_cell_length_c 8.97885400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.498402693144603,
3.8879578300169233,
9.523512825
],
[
1.832800897714867,
1.2959859433389738,
3.1745042750000003
],
[
0,
0,
0
],
[
3.665601795429736,
2.5919718866779484,
6.349008550000001
],
[
4.34303799764131,
1.6339324218678175,
7.5223... | [
[
5.498402693144602,
0,
3.1745042750000003
],
[
1.8328008977148675,
5.183943773355898,
3.1745042750000003
],
[
0,
0,
6.349008549999999
]
] | [
55,
55,
81,
14,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.141763 | 0 | 0.012642 | 225 | 225 | [
"Cs",
"Tl",
"Si",
"H"
] |
mp-1208852 | mp-1208852 | Sn4Rh | # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86574784
_cell_length_b 6.86574784
_cell_length_c 8.79735700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86574784
_cell_length_b 6.86574784
_cell_length_c 8.79735700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.341710227012785,
1.5620327035958024,
0.6124456022690019
],
[
2.6147789312414083,
1.4048644117187385,
6.477353201388
],
[
0.9088362271054635,
4.38387929568782,
8.184911397731002
],
[
3.342132841467771,
2.9790148839690818,
3.5449038005070013
],
[
... | [
[
6.8657479998146425,
0,
1.9449081177199335e-15
],
[
-3.432873999907321,
5.945911999283624,
4.204058058004427e-16
],
[
0,
0,
8.797357
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.267474 | 0 | 0.002812 | 152 | 152 | [
"Rh",
"Sn"
] |
mp-15931 | mp-15931 | NdCrS3 | # generated using pymatgen
data_NdCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79012600
_cell_length_b 7.80370100
_cell_length_c 13.04086200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79012600
_cell_length_b 7.80370100
_cell_length_c 13.04086200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9475315,
0.694521585299,
10.795981933596
],
[
2.8425944999999992,
7.109179414701,
2.2448800664040007
],
[
0.9475314999999996,
4.596372085299,
8.765311066404001
],
[
2.8425944999999997,
3.2073289147010002,
4.2755509335960005
],
[
0.9475314999999... | [
[
3.790126,
0,
2.3207828371325804e-16
],
[
-4.7783887255765e-16,
7.803701,
4.7783887255765e-16
],
[
0,
0,
13.040862
]
] | [
60,
60,
60,
60,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.685759 | 0 | 0 | 62 | 62 | [
"Cr",
"Nd",
"S"
] |
mp-1183584 | mp-1183584 | CaPrRh2 | # generated using pymatgen
data_CaPrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95343149
_cell_length_b 4.95343149
_cell_length_c 4.95343149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00520999
_cell_length_b 7.00520999
_cell_length_c 7.00520999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.85986500416387,
2.022229937722367,
4.953431490000001
],
[
0,
0,
0
],
[
4.289797506245804,
3.0333449065835496,
7.4301472350000015
],
[
1.4299325020819351,
1.0111149688611842,
2.4767157450000004
]
] | [
[
4.289797506245804,
0,
2.4767157450000004
],
[
1.4299325020819347,
4.044459875444732,
2.4767157450000004
],
[
0,
0,
4.95343149
]
] | [
20,
59,
45,
45
] | [
1,
1,
1
] | -0.485375 | 0 | 0.02672 | 225 | 225 | [
"Ca",
"Pr",
"Rh"
] |
mp-1147714 | mp-1147714 | P2S3 | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47886300
_cell_length_b 4.63098600
_cell_length_c 11.63514773
_cell_angle_alpha 67.08128690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63098600
_cell_length_b 10.47886300
_cell_length_c 11.63514773
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.91871310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.127918361926764,
7.323572562070001,
8.229961211037146
],
[
0.502866151928579,
3.155290437929999,
2.4439554780307224
],
[
2.818258408856252,
2.084141062069999,
7.780913822564659
],
[
1.8125261049990924,
8.39472193793,
2.893002866503212
],
[
1.80... | [
[
4.630784513855345,
0,
-0.0431985929575636
],
[
-6.416453015826816e-16,
10.478863,
6.416453015826816e-16
],
[
0,
0,
10.717115282025434
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.449188 | 2.3961 | 0.025529 | 14 | 14 | [
"P",
"S"
] |
mp-1220017 | mp-1220017 | NdNb4O12 | # generated using pymatgen
data_NdNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58338355
_cell_length_b 5.58338355
_cell_length_c 7.95707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.57306926
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85651000
_cell_length_b 7.93548600
_cell_length_c 7.95707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.127628296706968,
1.4412672022586304,
3.4188363964597434e-16
],
[
1.3653293251210683,
1.3930738461609788,
2.061390900608
],
[
4.1481913392965595,
4.203910025584862,
2.0613909006080005
],
[
4.1481913392965595,
4.203910025584862,
5.895681099392001
],
... | [
[
5.583383549999999,
0,
3.4188363964597424e-16
],
[
-0.05584376647361795,
5.5831042745193855,
3.418836396459743e-16
],
[
0,
0,
7.957072
]
] | [
60,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.038503 | 0 | 0.077045 | 38 | 38 | [
"Nb",
"Nd",
"O"
] |
mp-1206128 | mp-1206128 | Th2N2O | # generated using pymatgen
data_Th2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95462190
_cell_length_b 3.95462190
_cell_length_c 6.00053600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999834
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95462190
_cell_length_b 3.95462190
_cell_length_c 6.00053600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9773109996124936,
1.1416009997061654,
4.4791180988080015
],
[
-5.139057697190834e-16,
2.2832019994123316,
1.5214179011920004
],
[
1.9773109996124936,
1.1416009997061654,
2.095081143864001
],
[
-5.139057697190834e-16,
2.2832019994123316,
3.9054548561360... | [
[
3.9546219992249867,
0,
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],
[
-1.9773109996124938,
3.4248029991184965,
2.421507525836512e-16
],
[
0,
0,
6.000536
]
] | [
90,
90,
7,
7,
8
] | [
1,
1,
1
] | -2.561476 | 2.1536 | 0.019466 | 164 | 164 | [
"N",
"O",
"Th"
] |
mp-1078792 | mp-1078792 | U(GePt)2 | # generated using pymatgen
data_U(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29955900
_cell_length_b 4.29955900
_cell_length_c 10.17418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29955900
_cell_length_b 4.29955900
_cell_length_c 10.17418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3163602917737987e-16,
2.1497795,
2.5446753344240003
],
[
2.1497795,
0,
7.629508665576001
],
[
0,
0,
5.087092
],
[
2.1497795,
2.1497795,
5.087092
],
[
-1.3163602917737987e-16,
2.1497795,
8.802948177216
],
[
2.1497795,
0,
... | [
[
4.299559,
0,
2.6327205835475974e-16
],
[
-2.6327205835475974e-16,
4.299559,
2.6327205835475974e-16
],
[
0,
0,
10.174184
]
] | [
92,
92,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.540491 | 0 | 0.023397 | 129 | 129 | [
"Ge",
"Pt",
"U"
] |
mp-989400 | mp-989400 | Rb2NaGaF6 | # generated using pymatgen
data_Rb2NaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05924185
_cell_length_b 6.05924185
_cell_length_c 6.05924185
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2NaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56906200
_cell_length_b 8.56906200
_cell_length_c 8.56906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7491524565912713,
1.2368375633847986,
3.029620925000001
],
[
5.247457369773819,
3.7105126901543923,
9.088862775000003
],
[
3.4983049131825465,
2.473675126769595,
6.059241850000001
],
[
0,
0,
0
],
[
2.5405669804907336,
3.828121100381526,
... | [
[
5.247457369773819,
0,
3.0296209250000015
],
[
1.7491524565912733,
4.94735025353919,
3.029620925000001
],
[
0,
0,
6.05924185
]
] | [
37,
37,
11,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.079475 | 5.889 | 0 | 225 | 225 | [
"F",
"Ga",
"Na",
"Rb"
] |
mp-10037 | mp-10037 | AlCo3C | # generated using pymatgen
data_AlCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72291100
_cell_length_b 3.72291100
_cell_length_c 3.72291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72291100
_cell_length_b 3.72291100
_cell_length_c 3.72291100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.139812759915118e-16,
1.8614555,
1.8614555000000002
],
[
1.8614555,
0,
1.8614555000000002
],
[
1.8614554999999997,
1.8614555,
2.279625519830236e-16
],
[
1.8614554999999997,
1.8614555,
1.8614555000000002
]
] | [
[
3.722911,
0,
2.279625519830236e-16
],
[
-2.279625519830236e-16,
3.722911,
2.279625519830236e-16
],
[
0,
0,
3.722911
]
] | [
13,
27,
27,
27,
6
] | [
1,
1,
1
] | -0.223613 | 0 | 0.020977 | 221 | 221 | [
"Al",
"Co",
"C"
] |
mp-5632 | mp-5632 | DyAsO4 | # generated using pymatgen
data_DyAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97518061
_cell_length_b 5.97518061
_cell_length_c 5.97518061
_cell_angle_alpha 106.45872000
_cell_angle_beta 106.45872000
_cell_angle_gamma 115.68041580
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15364400
_cell_length_b 7.15364400
_cell_length_c 6.36096600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9675066508879329,
3.565146565398833,
1.2946754352447551
],
[
1.265109657160275,
2.3767643769325555,
-1.6929148698293899
],
[
3.497725965208483,
1.1883821884662777,
1.2946754350964658
],
[
0,
0,
0
],
[
-0.13172043277035064,
1.70558988453057... | [
[
5.73034227325669,
0,
-1.692914869977679
],
[
-3.2001229589361406,
4.753528753865111,
-1.6929148696811005
],
[
0,
0,
5.975180610000001
]
] | [
66,
66,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.849732 | 3.6528 | 0 | 141 | 141 | [
"Dy",
"As",
"O"
] |
mp-1111248 | mp-1111248 | K2LiPrCl6 | # generated using pymatgen
data_K2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50637547
_cell_length_b 7.50637547
_cell_length_c 7.50637547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2LiPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61561799
_cell_length_b 10.61561799
_cell_length_c 10.61561799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.166903949121452,
1.5322324766036886,
3.7531877350000005
],
[
6.500711847364355,
4.596697429811064,
11.259563205000001
],
[
4.333807898242904,
3.0644649532073767,
7.50637547
],
[
0,
0,
0
],
[
3.2849483783259523,
4.547776311298062,
5.6896... | [
[
6.5007118473643555,
0,
3.753187735000001
],
[
2.1669039491214517,
6.1289299064147515,
3.7531877350000005
],
[
0,
0,
7.506375469999999
]
] | [
19,
19,
3,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.397989 | 4.8192 | 0.069686 | 225 | 225 | [
"Cl",
"K",
"Li",
"Pr"
] |
mp-1219650 | mp-1219650 | Rb2ZnI4 | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86265770
_cell_length_b 8.41218100
_cell_length_c 10.59912414
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72890919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86265770
_cell_length_b 8.41218100
_cell_length_c 10.59912414
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.72890919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.257349722871964,
6.306822400225,
9.402086726433978
],
[
5.14377264352016,
2.100731900225,
-1.457161867772801
],
[
1.5023982358881354,
6.305039017853,
3.852223910528685
],
[
5.8987241305039895,
2.098948517853,
4.092700948132492
],
[
5.1589005376... | [
[
7.401122366392125,
0,
-2.654199281338824
],
[
-5.150975267749091e-16,
8.412181,
5.150975267749091e-16
],
[
0,
0,
10.59912414
]
] | [
37,
37,
37,
37,
30,
30,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.36255 | 3.1143 | 0.000884 | 4 | 4 | [
"I",
"Rb",
"Zn"
] |
mp-11115 | mp-11115 | RbCuPdSe5 | # generated using pymatgen
data_RbCuPdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42394000
_cell_length_b 6.37993700
_cell_length_c 9.30308746
_cell_angle_alpha 76.96642378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbCuPdSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37993700
_cell_length_b 7.42394000
_cell_length_c 9.30308746
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.03357622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.6383063578603005,
5.5679549999999995,
7.754445456593094
],
[
1.577271168723409,
1.855985,
0.10982577643540435
],
[
5.529601528439825,
5.5679549999999995,
2.3556796849947403
],
[
0.6859759981438844,
1.855985,
5.508591548033758
],
[
3.10778876329... | [
[
6.2155775265837105,
0,
-1.4388162269715032
],
[
-4.545852179031001e-16,
7.42394,
4.545852179031001e-16
],
[
0,
0,
9.30308746
]
] | [
37,
37,
29,
29,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.72268 | 0.9916 | 0 | 11 | 11 | [
"Cu",
"Pd",
"Rb",
"Se"
] |
mp-556320 | mp-556320 | Cs2NaFeF6 | # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27781280
_cell_length_b 6.27781280
_cell_length_c 6.27781280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87816800
_cell_length_b 8.87816800
_cell_length_c 8.87816800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.436745365003119,
3.8443595151782373,
9.4167192
],
[
1.8122484550010394,
1.281453171726079,
3.1389064000000007
],
[
3.6244969100020796,
2.5629063434521577,
6.2778127999999995
],
[
0,
0,
0
],
[
5.628995930103448,
3.980301193447626,
6.2778... | [
[
5.436745365003119,
0,
3.1389063999999998
],
[
1.8122484550010385,
5.125812686904316,
3.1389063999999993
],
[
0,
0,
6.2778128
]
] | [
55,
55,
11,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.930618 | 4.1043 | 0.002918 | 225 | 225 | [
"Cs",
"Na",
"Fe",
"F"
] |
mp-22716 | mp-22716 | LiCu2P | # generated using pymatgen
data_LiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02522156
_cell_length_b 4.02522156
_cell_length_c 7.48202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02522156
_cell_length_b 4.02522156
_cell_length_c 7.48202500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0126109999409434,
1.1619813332792854,
0.68725392435
],
[
4.66700749932728e-19,
2.323962666558571,
6.794771075650001
],
[
4.66700749932728e-19,
2.323962666558571,
4.226259231375001
],
[
2.0126109999409434,
1.1619813332792854,
3.255765768625
],
[
... | [
[
4.025221999881886,
0,
1.1402525905999607e-15
],
[
-2.0126109999409434,
3.4859439998378563,
2.464737349656458e-16
],
[
0,
0,
7.482025
]
] | [
3,
3,
29,
29,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.279939 | 0 | 0.040849 | 164 | 164 | [
"Li",
"Cu",
"P"
] |
mp-759573 | mp-759573 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67999500
_cell_length_b 5.67969900
_cell_length_c 7.38399652
_cell_angle_alpha 73.34515894
_cell_angle_beta 73.15538900
_cell_angle_gamma 72.76355055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67999500
_cell_length_b 5.67969900
_cell_length_c 7.38399652
_cell_angle_alpha 73.34515894
_cell_angle_beta 73.15538900
_cell_angle_gamma 72.76355055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.531732021990697,
3.747669695869117,
8.446551735526201
],
[
2.343044780770847,
1.7048291767630364,
6.059133563601941
],
[
4.432816815751658,
3.3010008985520076,
4.455736662050618
],
[
2.1198928541151107,
1.758578954743004,
2.32091530076077
],
[
... | [
[
5.441428168852072,
0,
1.6278329809363687
],
[
1.2643808659960503,
5.287210110168079,
1.6459324034311156
],
[
0,
0,
7.38399652
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.421797 | 0 | 0.062155 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-505143 | mp-505143 | Pu(SiIr)2 | # generated using pymatgen
data_Pu(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10701100
_cell_length_b 4.10701100
_cell_length_c 9.88744100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10701100
_cell_length_b 4.10701100
_cell_length_c 9.88744100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0535055,
0,
7.377553651914001
],
[
-1.2574094688032424e-16,
2.0535055,
2.5098873480860004
],
[
2.0535055,
0,
1.3053795105840003
],
[
-1.2574094688032424e-16,
2.0535055,
8.582061489416
],
[
2.0535055,
2.0535055,
4.9437205
],
[
0,... | [
[
4.107011,
0,
2.514818937606485e-16
],
[
-2.514818937606485e-16,
4.107011,
2.514818937606485e-16
],
[
0,
0,
9.887441
]
] | [
94,
94,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.871524 | 0 | 0 | 129 | 129 | [
"Ir",
"Pu",
"Si"
] |
mp-2706 | mp-2706 | SnF4 | # generated using pymatgen
data_SnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11369823
_cell_length_b 5.11369823
_cell_length_c 5.11369823
_cell_angle_alpha 132.01799053
_cell_angle_beta 132.01799053
_cell_angle_gamma 70.20061429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15839000
_cell_length_b 4.15839000
_cell_length_c 8.36751000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
0,
0,
0
],
[
2.351553403965241,
2.8742444242742233,
0.1702095944229825
],
[
1.8995718939788562,
4.325716594588826e-17,
-0.8453865779705158
],
[
-0.37623133292726557,
1.8619407522237243,
-0.8453865778088981
],
[
0.6951277181379398,
0.849637080... | [
[
3.7991437879577123,
0,
-1.6907731559410317
],
[
-0.7524626658545314,
3.7238815044474496,
-1.6907731556177967
],
[
0,
0,
5.11369823
]
] | [
50,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.709515 | 3.2016 | 0 | 139 | 139 | [
"Sn",
"F"
] |
mp-1112679 | mp-1112679 | Cs2LiNdBr6 | # generated using pymatgen
data_Cs2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04068233
_cell_length_b 8.04068233
_cell_length_c 8.04068233
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37124200
_cell_length_b 11.37124200
_cell_length_c 11.37124200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3211450538468834,
1.641297407692747,
4.020341165000002
],
[
6.963435161540648,
4.923892223078235,
12.061023495
],
[
4.642290107693766,
3.2825948153854916,
8.040682330000001
],
[
0,
0,
0
],
[
3.5014705251785614,
4.8959573411993045,
6.064... | [
[
6.96343516154065,
0,
4.0203411650000005
],
[
2.321145053846881,
6.565189630770979,
4.020341165000001
],
[
0,
0,
8.040682329999997
]
] | [
55,
55,
3,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.146527 | 4.0517 | 0 | 225 | 225 | [
"Br",
"Cs",
"Li",
"Nd"
] |
mp-1114504 | mp-1114504 | Rb3YBr6 | # generated using pymatgen
data_Rb3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56441369
_cell_length_b 8.56441369
_cell_length_c 8.56441369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.11190999
_cell_length_b 12.11190999
_cell_length_c 12.11190999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4723332746864086,
1.748203623883904,
4.282206844999999
],
[
7.416999824059224,
5.244610871651707,
12.846620535000001
],
[
4.944666549372816,
3.496407247767805,
8.56441369
],
[
0,
0,
0
],
[
3.613072792293267,
5.379565198601051,
6.2580256... | [
[
7.416999824059224,
0,
4.282206845000001
],
[
2.472333274686408,
6.99281449553561,
4.282206845000001
],
[
0,
0,
8.56441369
]
] | [
37,
37,
37,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.119298 | 3.8715 | 0.024272 | 225 | 225 | [
"Br",
"Rb",
"Y"
] |
mp-1186516 | mp-1186516 | Pm3Ho | # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30165109
_cell_length_b 6.30165109
_cell_length_c 6.30165109
_cell_angle_alpha 132.13614413
_cell_angle_beta 132.13614413
_cell_angle_gamma 70.01408685
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11254200
_cell_length_b 5.11254200
_cell_length_c 10.32313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2746520025897503,
1.145366577691165,
1.0769178221642597
],
[
0.4779424227301159,
3.436099733073495,
1.0769178220957527
],
[
1.876297212659933,
2.29073315538233,
-2.0739077228699943
],
[
0,
0,
0
]
] | [
[
4.673006792519566,
0,
-2.073907722801487
],
[
-0.920412367199701,
4.58146631076466,
-2.0739077229385012
],
[
0,
0,
6.301651090000001
]
] | [
61,
61,
61,
67
] | [
1,
1,
1
] | 0.017013 | 0 | 0.017013 | 139 | 139 | [
"Ho",
"Pm"
] |
mp-556108 | mp-556108 | DyTiClO3 | # generated using pymatgen
data_DyTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29712443
_cell_length_b 5.29712443
_cell_length_c 9.90590831
_cell_angle_alpha 74.45669371
_cell_angle_beta 74.45669371
_cell_angle_gamma 43.45717468
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84150601
_cell_length_b 3.92210000
_cell_length_c 9.90590831
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76593005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.401205145655657,
1.146563449252573,
2.9705139249467254
],
[
2.1583000085633763,
3.6617376945799056,
9.122542098414762
],
[
2.708670371517462,
0.92550661246602,
6.398364783759436
],
[
2.850834782701572,
3.8827945313664585,
5.694691239602053
],
[
... | [
[
3.8444260239506067,
0,
0.7766961918260936
],
[
1.715079130268427,
4.8083011438324785,
1.4136021059830768
],
[
0,
0,
9.902757725552314
]
] | [
66,
66,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.540109 | 3.1633 | 0 | 12 | 12 | [
"Cl",
"Dy",
"O",
"Ti"
] |
mp-7347 | mp-7347 | La(BRu)4 | # generated using pymatgen
data_La(BRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59259000
_cell_length_b 7.59259000
_cell_length_c 4.01887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La(BRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59259000
_cell_length_b 7.59259000
_cell_length_c 4.01887200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.324560260184551e-16,
3.796295,
3.7962950000000006
],
[
2.009436,
0,
1.2304246827457303e-16
],
[
2.4490965779279996,
5.06057512385,
5.983940364110001
],
[
0.4396605779279999,
2.18764536411,
6.3283098761500005
],
[
3.5792114220719995,
6.3283... | [
[
4.018872,
0,
2.4608493654914606e-16
],
[
-4.649120520369102e-16,
7.59259,
4.649120520369102e-16
],
[
0,
0,
7.59259
]
] | [
57,
57,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.479676 | 0 | 0 | 86 | 86 | [
"B",
"La",
"Ru"
] |
mp-30623 | mp-30623 | Dy5Sn3 | # generated using pymatgen
data_Dy5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96833753
_cell_length_b 8.96833753
_cell_length_c 6.56864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96833753
_cell_length_b 8.96833753
_cell_length_c 6.56864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6421610000000029,
7.766808399919842,
2.350681515336836
],
[
4.926483,
8.124235097542621e-17,
2.13348678334923
],
[
4.926483000000001,
1.847653817065331,
-1.0667435026065017
],
[
1.6421610000000006,
1.847653817065331,
1.066743280742728
],
[
1.64... | [
[
6.568644,
0,
4.022134424669233e-16
],
[
2.9735759530496014e-15,
7.766808399919842,
-4.484169231313933
],
[
0,
0,
8.96833753
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.720148 | 0 | 0 | 193 | 193 | [
"Dy",
"Sn"
] |
mp-867910 | mp-867910 | LaAgAu2 | # generated using pymatgen
data_LaAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07819907
_cell_length_b 5.07819907
_cell_length_c 5.07819907
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18165800
_cell_length_b 7.18165800
_cell_length_c 7.18165800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9318996000630073,
2.07316608896268,
5.07819907
],
[
1.4659498000315034,
1.0365830444813395,
2.539099535
],
[
4.39784940009451,
3.1097491334440193,
7.6172986049999984
]
] | [
[
4.397849400094511,
0,
2.5390995349999996
],
[
1.4659498000315025,
4.146332177925358,
2.539099534999999
],
[
0,
0,
5.078199069999999
]
] | [
57,
47,
79,
79
] | [
1,
1,
1
] | -0.594388 | 0 | 0.01001 | 225 | 225 | [
"Ag",
"Au",
"La"
] |
mp-1186755 | mp-1186755 | SrTaO3 | # generated using pymatgen
data_SrTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06687800
_cell_length_b 4.06687800
_cell_length_c 4.06687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06687800
_cell_length_b 4.06687800
_cell_length_c 4.06687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.033439,
2.033439,
2.0334390000000004
],
[
2.033439,
2.033439,
2.490244562611395e-16
],
[
2.033439,
0,
2.033439
],
[
-1.2451222813056975e-16,
2.033439,
2.033439
]
] | [
[
4.066878,
0,
2.490244562611395e-16
],
[
-2.490244562611395e-16,
4.066878,
2.490244562611395e-16
],
[
0,
0,
4.066878
]
] | [
38,
73,
8,
8,
8
] | [
1,
1,
1
] | -3.281305 | 0 | 0.059241 | 221 | 221 | [
"O",
"Sr",
"Ta"
] |
mp-4174 | mp-4174 | HoNiSb | # generated using pymatgen
data_HoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47632109
_cell_length_b 4.47632109
_cell_length_c 4.47632109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33047400
_cell_length_b 6.33047400
_cell_length_c 6.33047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.584405186290698,
1.8274504325598344,
4.476321090000001
],
[
3.876607779436047,
2.7411756488397527,
6.714481635
],
[
0,
0,
0
]
] | [
[
3.876607779436048,
0,
2.2381605450000004
],
[
1.2922025931453482,
3.6549008651196706,
2.238160545000001
],
[
0,
0,
4.476321089999999
]
] | [
67,
28,
51
] | [
1,
1,
1
] | -0.967931 | 0.3481 | 0 | 216 | 216 | [
"Ho",
"Ni",
"Sb"
] |
mp-571053 | mp-571053 | Al5Mo | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19976577
_cell_length_b 9.19976577
_cell_length_c 9.19976549
_cell_angle_alpha 31.25904860
_cell_angle_beta 31.25904860
_cell_angle_gamma 31.25904852
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95712997
_cell_length_b 4.95712997
_cell_length_c 26.22978811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.7941075664528645,
3.5198905782038734,
6.888344841567813
],
[
3.1819973989778125,
3.8292324361665613,
3.840928375115465
],
[
3.791939969695015,
0.40739868526829737,
8.029897813327672
],
[
4.6667984865563765,
2.835056103948414,
10.917894441096891
],
... | [
[
4.773834504191502,
0,
1.3355303492215675
],
[
2.200102864481326,
4.236631121434859,
1.3355303492215675
],
[
0,
0,
9.19976549
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | [
1,
1,
1
] | -0.238315 | 0 | 0.045212 | 167 | 167 | [
"Al",
"Mo"
] |
mp-1094606 | mp-1094606 | Mg5Ga | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43377459
_cell_length_b 5.43377459
_cell_length_c 5.06837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43377459
_cell_length_b 5.43377459
_cell_length_c 5.06837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5341860000000005,
1.547253187920317,
0.8933073016347073
],
[
2.534186,
5.193267290045179e-17,
3.64716037235718
],
[
2.5341860000000014,
3.15853330688901,
3.610194797426817
],
[
1.2010951251906772e-15,
3.1371909965395512,
3.909458025191238e-7
],
[
... | [
[
5.068372,
0,
3.1034827733440347e-16
],
[
1.8016426877860155e-15,
4.705786494809327,
-2.7168867085812956
],
[
0,
0,
5.43377459
]
] | [
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.030764 | 0 | 0.05546 | 189 | 189 | [
"Ga",
"Mg"
] |
mp-607298 | mp-607298 | Cs2Pd(ICl2)2 | # generated using pymatgen
data_Cs2Pd(ICl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46227487
_cell_length_b 7.46227487
_cell_length_c 7.46227487
_cell_angle_alpha 111.55468507
_cell_angle_beta 111.55468507
_cell_angle_gamma 105.38013470
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Cs2Pd(ICl2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39372200
_cell_length_b 8.39372200
_cell_length_c 9.04616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.6730894908865329,
4.614747164302235,
-0.9895791184278638
],
[
2.5378358837210895,
1.5382490547674115,
3.731137434832795
],
[
0,
0,
0
],
[
4.487306985575021,
4.047194793055252,
0.865016479763186
],
[
5.66403654930934,
2.1058014260143962,
... | [
[
6.940418160276737,
0,
-2.741558317073752
],
[
-3.729492785669113,
6.152996219069648,
-1.979158236521316
],
[
0,
0,
7.46227487
]
] | [
55,
55,
46,
53,
53,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.440497 | 1.0024 | 0 | 139 | 139 | [
"Cl",
"Cs",
"I",
"Pd"
] |
mp-5739 | mp-5739 | U2SN2 | # generated using pymatgen
data_U2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81356237
_cell_length_b 3.81356237
_cell_length_c 6.55295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000645
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81356237
_cell_length_b 3.81356237
_cell_length_c 6.55295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.905057098579811e-16,
2.2017613324420857,
1.8582282858760006
],
[
1.9067809991046276,
1.1008806662210422,
4.694727714124
],
[
0,
0,
0
],
[
1.9067809991046276,
1.1008806662210422,
2.421546595460001
],
[
-4.905057098579811e-16,
2.201761332442... | [
[
3.813561998209255,
0,
1.0802941919723344e-15
],
[
-1.9067809991046283,
3.302641998663127,
2.335133474884647e-16
],
[
0,
0,
6.552956
]
] | [
92,
92,
16,
7,
7
] | [
1,
1,
1
] | -1.822488 | 0 | 0 | 164 | 164 | [
"U",
"S",
"N"
] |
mp-1402 | mp-1402 | SmNi2 | # generated using pymatgen
data_SmNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12245830
_cell_length_b 5.12245830
_cell_length_c 5.12245830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24425000
_cell_length_b 7.24425000
_cell_length_c 7.24425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.9574526784176323,
2.0912348439474253,
5.1224583
],
[
1.478726339208816,
1.0456174219737118,
2.561229149999999
],
[
2.9574526784176323,
3.659660976907994,
7.683687449999999
],
[
5.175542187230858,
3.659660976907994,
6.403072874999999
],
[
5.1755... | [
[
4.436179017626449,
0,
2.5612291500000004
],
[
1.4787263392088161,
4.182469687894851,
2.56122915
],
[
0,
0,
5.122458299999999
]
] | [
62,
62,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.363136 | 0 | 0 | 227 | 227 | [
"Sm",
"Ni"
] |
mp-1080672 | mp-1080672 | Th(BRu)2 | # generated using pymatgen
data_Th(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80958299
_cell_length_b 6.03931484
_cell_length_c 5.58946507
_cell_angle_alpha 71.56906515
_cell_angle_beta 57.28743963
_cell_angle_gamma 51.14349522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53376200
_cell_length_b 9.07074600
_cell_length_c 10.15889999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-0.5158056562042147,
3.525047407220614,
1.2524848591937379
],
[
0.007717486214439737,
3.2078824417717415,
4.272142279312414
],
[
2.8397122827085766,
1.4921807678557433,
-1.7671725600456072
],
[
1.9472380268801637,
2.0328666393648... | [
[
5.302755965792956,
0,
-1.7671725594872663
],
[
-2.455326196869938,
4.700063209627485,
-1.767172561245927
],
[
0,
0,
6.03931484
]
] | [
90,
90,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.584965 | 0 | 0 | 70 | 70 | [
"B",
"Ru",
"Th"
] |
mp-569384 | mp-569384 | PrMgSi2 | # generated using pymatgen
data_PrMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.67756380
_cell_length_b 18.67756380
_cell_length_c 18.67756380
_cell_angle_alpha 166.82629142
_cell_angle_beta 166.82629142
_cell_angle_gamma 18.67194226
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_PrMgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28497800
_cell_length_b 4.28497800
_cell_length_c 36.86032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8531464308230703,
0.734529291941436,
6.031111121907629
],
[
3.5035149282834896,
1.3936281707743716,
11.663399606795751
],
[
3.874751802857235,
3.9267654860151473,
14.878366486061385
],
[
0.32518424873020946,
0.32954943941646836,
2.816144242444063
],
... | [
[
4.256693333312838,
0,
-0.4915265355493444
],
[
-0.056757281725393224,
4.256314925431616,
-0.4915265359452048
],
[
0,
0,
18.6775638
]
] | [
59,
59,
59,
59,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.489842 | 0 | 0 | 141 | 141 | [
"Mg",
"Pr",
"Si"
] |
mp-571651 | mp-571651 | TiSe | # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48093200
_cell_length_b 6.25941300
_cell_length_c 6.49595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48093200
_cell_length_b 6.25941300
_cell_length_c 6.49595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0.8702329999999998,
4.343287751853,
3.2910631429830004
],
[
0.8702329999999997,
5.045831748147,
0.043087642983000364
],
[
2.6106990000000003,
1.916125248147,
3.2048878570170003
],
[
2.6106990000000003,
1.213581251853,
6.452863357017
],
[
2.610699... | [
[
3.480932,
0,
2.1314561159247975e-16
],
[
-3.832785047495666e-16,
6.259413,
3.832785047495666e-16
],
[
0,
0,
6.495951
]
] | [
22,
22,
22,
22,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.349653 | 0 | 0.01349 | 62 | 62 | [
"Ti",
"Se"
] |
mp-864978 | mp-864978 | Mg2AgAu | # generated using pymatgen
data_Mg2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68837252
_cell_length_b 4.68837252
_cell_length_c 4.68837252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63036000
_cell_length_b 6.63036000
_cell_length_c 6.63036000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.060249704724866,
2.8710300995216302,
7.032558779999999
],
[
1.3534165682416217,
0.9570100331738767,
2.34418626
],
[
2.706833136483244,
1.9140200663477542,
4.68837252
],
[
0,
0,
0
]
] | [
[
4.060249704724866,
0,
2.3441862599999994
],
[
1.3534165682416213,
3.8280401326955067,
2.3441862599999994
],
[
0,
0,
4.68837252
]
] | [
12,
12,
47,
79
] | [
1,
1,
1
] | -0.443675 | 0 | 0 | 225 | 225 | [
"Mg",
"Ag",
"Au"
] |
mp-1103964 | mp-1103964 | Er5Ir2 | # generated using pymatgen
data_Er5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46356200
_cell_length_b 7.16172011
_cell_length_c 8.41069047
_cell_angle_alpha 96.32314732
_cell_angle_beta 112.59698939
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.53001040
_cell_length_b 6.46356200
_cell_length_c 7.16172011
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.85135976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.676648947878246,
0.5796685452435967,
4.861616290147981
],
[
5.649591213388978,
2.9756204886588886,
-1.2113842960613588
],
[
0.9624266503971685,
6.530909522561374,
0.27670888861268755
],
[
-0.010515615113563295,
4.134957579146082,
6.349709474822028
],... | [
[
5.9673569865278155,
0,
-2.4836030929240005
],
[
-0.3282813882524007,
7.110578067804971,
-0.7887621984834426
],
[
0,
0,
8.410690470168111
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.697695 | 0 | 0 | 15 | 15 | [
"Er",
"Ir"
] |
mp-1186314 | mp-1186314 | NdHg3 | # generated using pymatgen
data_NdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78572232
_cell_length_b 6.78572232
_cell_length_c 5.10823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78572232
_cell_length_b 6.78572232
_cell_length_c 5.10823200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2770580000000022,
3.9177384865066305,
2.1060250715973094e-7
],
[
3.8311740000000007,
1.9588692432533155,
3.392861265301254
],
[
1.2770580000000011,
0.9642749325531195,
1.670173279318461
],
[
1.2770580000000016,
3.948063741261435,
3.392864765093837
],... | [
[
5.108232,
0,
3.1278899840510413e-16
],
[
2.249899641003109e-15,
5.876607729759946,
-3.3928608440962393
],
[
0,
0,
6.7857223200000005
]
] | [
60,
60,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.398561 | 0 | 0 | 194 | 194 | [
"Hg",
"Nd"
] |
mp-1521 | mp-1521 | Sb7Mo3 | # generated using pymatgen
data_Sb7Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36984801
_cell_length_b 8.36984801
_cell_length_c 8.36984801
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sb7Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66466800
_cell_length_b 9.66466800
_cell_length_c 9.66466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9863960477532889,
5.125464212145269,
-1.3949746684879556
],
[
-6.721751831791732e-16,
3.4169761414301787,
4.184924004999999
],
[
3.94558419101316,
3.416976141430179,
-1.3949746689518228
],
[
-0.9863960477532909,
5.1254642121452685,
1.3949746684879547
... | [
[
7.891168382026321,
0,
-2.7899493379036437
],
[
-3.945584191013161,
6.833952282860359,
-2.7899493360481786
],
[
0,
0,
8.36984801
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.148013 | 0 | 0 | 229 | 229 | [
"Sb",
"Mo"
] |
mp-1220752 | mp-1220752 | Nb10(SiB)3 | # generated using pymatgen
data_Nb10(SiB)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41136996
_cell_length_b 7.39172316
_cell_length_c 6.36416327
_cell_angle_alpha 64.69724508
_cell_angle_beta 64.37785052
_cell_angle_gamma 50.92490440
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb10(SiB)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96791400
_cell_length_b 9.03254200
_cell_length_c 11.75273601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3140451905995403,
2.999929340215248,
2.4073751187695196
],
[
0.7857102572665275,
1.0636241828491249,
4.289661890609786
],
[
-0.7511329037930465,
3.8795832114960755,
3.3810333363121328
],
[
4.002370886642391,
0.09388227617173861,
3.3463274914674908
],... | [
[
5.753598178651589,
0,
-2.7200518656335464
],
[
-1.3364707246686278,
5.596225332125606,
-2.720051867409233
],
[
0,
0,
7.39172316
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
5,
5,
5
] | [
1,
1,
1
] | -0.634089 | 0 | 0.011222 | 42 | 42 | [
"B",
"Nb",
"Si"
] |
mp-753047 | mp-753047 | LiCoNiO4 | # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79307696
_cell_length_b 5.79307696
_cell_length_c 5.79307696
_cell_angle_alpha 121.80433035
_cell_angle_beta 120.60699543
_cell_angle_gamma 87.92735842
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63437400
_cell_length_b 5.73984600
_cell_length_c 8.33948201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.670351500139179,
2.3640826648722366,
-2.791780732057012
],
[
2.46163152244633,
2.5458087239036986e-17,
4.423072270592028
],
[
2.4616315224463303,
0,
1.526533790592029
],
[
4.923263044892661,
2.5458087239036986e-17,
0.15652910118405883
],
[
0,
... | [
[
4.923263044892661,
0,
-2.7400093788159405
],
[
-1.5825600446143027,
4.728165329744473,
-2.8435520852980836
],
[
0,
0,
5.793076959999999
]
] | [
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.310963 | 0 | 0.062676 | 74 | 74 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1221491 | mp-1221491 | Mo2RuSe4 | # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73517100
_cell_length_b 6.75043061
_cell_length_c 6.76142451
_cell_angle_alpha 92.98532543
_cell_angle_beta 92.99855222
_cell_angle_gamma 93.72270245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo2RuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73517100
_cell_length_b 6.75043061
_cell_length_c 6.76142451
_cell_angle_alpha 92.98532543
_cell_angle_beta 92.99855222
_cell_angle_gamma 93.72270245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.896185212340029,
3.94341606842304,
2.578029337387804
],
[
2.5433081746534314,
3.684125315690568,
1.2425089844529467
],
[
3.561544463051635,
1.584120416108943,
2.5011646426452367
],
[
1.3888525816500195,
2.7818739360394877,
3.456316156370741
],
[
... | [
[
6.725949587019429,
0,
-0.35232166001282156
],
[
-0.45730666792134916,
6.725740629084677,
-0.35156368154191603
],
[
0,
0,
6.76142451
]
] | [
42,
42,
42,
42,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.801153 | 0.4451 | 0.045637 | 1 | 1 | [
"Mo",
"Ru",
"Se"
] |
mp-1215298 | mp-1215298 | ZrTaFe4 | # generated using pymatgen
data_ZrTaFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91258771
_cell_length_b 4.91621200
_cell_length_c 7.98884800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00047225
_cell_angle_gamma 59.97559224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTaFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91258771
_cell_length_b 4.91258771
_cell_length_c 7.98884800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4550853128207444,
1.4188389842752003,
0.5291622862965839
],
[
4.910331684188468,
2.8379574798303033,
7.459604728830251
],
[
4.910460325708402,
2.8378453915505455,
4.449294958031866
],
[
2.4548923695868012,
1.4185041382749117,
3.5394720597538836
],
... | [
[
4.912587710366193,
0,
-0.000040491107124096
],
[
2.452668228096041,
4.256516952825602,
-0.00004049110712406559
],
[
0,
0,
7.988848
]
] | [
40,
40,
73,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.216336 | 0 | 0.021885 | 164 | 164 | [
"Fe",
"Ta",
"Zr"
] |
mp-972183 | mp-972183 | ZrGaPd2 | # generated using pymatgen
data_ZrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57645024
_cell_length_b 4.57645024
_cell_length_c 4.57645024
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47207800
_cell_length_b 6.47207800
_cell_length_c 6.47207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6422147779969274,
1.8683279868729363,
4.576450240000001
],
[
1.3211073889984637,
0.9341639934364682,
2.2882251199999994
],
[
3.963322166995391,
2.8024919803094037,
6.864675360000001
]
] | [
[
3.9633221669953906,
0,
2.2882251200000003
],
[
1.3211073889984637,
3.736655973745871,
2.2882251200000003
],
[
0,
0,
4.57645024
]
] | [
40,
31,
46,
46
] | [
1,
1,
1
] | -0.722245 | 0 | 0.014161 | 225 | 225 | [
"Zr",
"Ga",
"Pd"
] |
mp-1184227 | mp-1184227 | ErMg2Sc | # generated using pymatgen
data_ErMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20879321
_cell_length_b 5.20879321
_cell_length_c 5.20879321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36634600
_cell_length_b 7.36634600
_cell_length_c 7.36634600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0072981619465944,
2.126480923362278,
5.20879321
],
[
4.510947242919892,
3.1897213850434163,
7.813189814999999
],
[
1.5036490809732976,
1.063240461681139,
2.6043966050000003
],
[
0,
0,
0
]
] | [
[
4.510947242919892,
0,
2.6043966050000003
],
[
1.5036490809732974,
4.2529618467245545,
2.6043966050000003
],
[
0,
0,
5.20879321
]
] | [
68,
12,
12,
21
] | [
1,
1,
1
] | -0.043986 | 0 | 0.009586 | 225 | 225 | [
"Er",
"Mg",
"Sc"
] |
mp-13939 | mp-13939 | Sr2ErReO6 | # generated using pymatgen
data_Sr2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88033252
_cell_length_b 5.88033252
_cell_length_c 5.88033252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2ErReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31604600
_cell_length_b 8.31604600
_cell_length_c 8.31604600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.092517345019764,
3.600953547973589,
8.820498779999998
],
[
1.6975057816732564,
1.2003178493245281,
2.94016626
],
[
3.395011563346509,
2.4006356986490593,
5.880332519999998
],
[
0,
0,
0
],
[
4.287013506488608,
1.139154452994348,
4.335339... | [
[
5.092517345019765,
0,
2.940166259999999
],
[
1.697505781673254,
4.801271397298119,
2.940166259999999
],
[
0,
0,
5.880332519999999
]
] | [
38,
38,
68,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.033303 | 0 | 0.066422 | 225 | 225 | [
"Er",
"O",
"Re",
"Sr"
] |
mp-1186122 | mp-1186122 | NaCd2Rh | # generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76500592
_cell_length_b 4.76500592
_cell_length_c 4.76500592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73873600
_cell_length_b 6.73873600
_cell_length_c 6.73873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7510774506021605,
1.9453055208901864,
4.76500592
],
[
1.3755387253010798,
0.9726527604450923,
2.3825029599999996
],
[
4.126616175903241,
2.9179582813352796,
7.14750888
],
[
0,
0,
0
]
] | [
[
4.126616175903241,
0,
2.3825029600000005
],
[
1.37553872530108,
3.8906110417803728,
2.38250296
],
[
0,
0,
4.76500592
]
] | [
11,
48,
48,
45
] | [
1,
1,
1
] | -0.05964 | 0 | 0 | 225 | 225 | [
"Cd",
"Na",
"Rh"
] |
mp-7064 | mp-7064 | Er2Si2O7 | # generated using pymatgen
data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65667342
_cell_length_b 5.65667342
_cell_length_c 4.77438423
_cell_angle_alpha 82.70917260
_cell_angle_beta 82.70917260
_cell_angle_gamma 105.37123241
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85801600
_cell_length_b 8.99774601
_cell_length_c 4.77438423
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.08429597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.6335260879554713,
3.7206245142392023,
0.7049389606544241
],
[
-0.2820269612893857,
1.6563113118767614,
3.45230859709577
],
[
1.7430487419152954,
1.1763014968077372,
0.660841036902108
],
[
2.077180453376854,
4.200634329308227,
2.890509410770211
],
... | [
[
4.735782244537007,
0,
-0.6058971100778748
],
[
-0.9155530492448573,
5.376935826115964,
-1.4994258622498065
],
[
0,
0,
5.65667342
]
] | [
68,
68,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.700668 | 4.7986 | 0 | 12 | 12 | [
"Er",
"Si",
"O"
] |
mp-1208021 | mp-1208021 | TlSO4 | # generated using pymatgen
data_TlSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23854588
_cell_length_b 9.23854588
_cell_length_c 9.23854627
_cell_angle_alpha 31.59421867
_cell_angle_beta 31.59421867
_cell_angle_gamma 31.59421786
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03005011
_cell_length_b 5.03005011
_cell_length_c 26.31068942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.533203113882872,
2.148822859113106,
5.9886126274797045
],
[
1.8328561817329676,
1.114706155810642,
2.760122338420272
],
[
5.233550046032776,
3.18293956241557,
9.217102916539138
],
[
3.7324435841092027,
3.1486013731269433,
9... | [
[
4.840073828930049,
0,
1.369339492479704
],
[
2.2263323988356944,
4.297645718226212,
1.369339492479704
],
[
0,
0,
9.23854627
]
] | [
81,
81,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.74041 | 2.0355 | 0 | 155 | 155 | [
"O",
"S",
"Tl"
] |
mp-1222253 | mp-1222253 | LuZnCuAs2 | # generated using pymatgen
data_LuZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08826135
_cell_length_b 4.08826135
_cell_length_c 6.66013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998950
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LuZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08826135
_cell_length_b 4.08826135
_cell_length_c 6.66013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.044130999418747,
1.1801793330355976,
0.11172371430000148
],
[
0,
0,
4.135116115632
],
[
7.074851819804959e-17,
2.3603586660711957,
2.4207714983040014
],
[
7.074851819804959e-17,
2.3603586660711957,
5.023670966280001
],
[
0,
0,
1.6289817... | [
[
4.088261998837494,
0,
1.158110368909495e-15
],
[
-2.0441309994187473,
3.540537999106793,
2.503338088177668e-16
],
[
0,
0,
6.660132
]
] | [
71,
30,
29,
33,
33
] | [
1,
1,
1
] | -0.626127 | 0.0419 | 0.026931 | 156 | 156 | [
"As",
"Cu",
"Lu",
"Zn"
] |
mp-1112887 | mp-1112887 | Cs2InSbCl6 | # generated using pymatgen
data_Cs2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02010411
_cell_length_b 8.02010411
_cell_length_c 8.02010411
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34214000
_cell_length_b 11.34214000
_cell_length_c 11.34214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3152046334186624,
1.6370968961248524,
4.010052055000003
],
[
6.945613900255988,
4.911290688374553,
12.030156165000003
],
[
4.630409266837325,
3.274193792249701,
8.020104110000004
],
[
0,
0,
0
],
[
3.408036785303472,
5.00288953390653,
5.... | [
[
6.945613900255986,
0,
4.010052055000001
],
[
2.3152046334186624,
6.5483875844994035,
4.010052055000001
],
[
0,
0,
8.02010411
]
] | [
55,
55,
49,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.72165 | 1.384 | 0.06056 | 225 | 225 | [
"Cl",
"Cs",
"In",
"Sb"
] |
mp-1025281 | mp-1025281 | Ti2NiSe4 | # generated using pymatgen
data_Ti2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91517709
_cell_length_b 6.91517709
_cell_length_c 6.17075085
_cell_angle_alpha 63.74332311
_cell_angle_beta 63.74332311
_cell_angle_gamma 30.10878829
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.35569199
_cell_length_b 3.59224000
_cell_length_c 6.17075085
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.26559582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0508912471354805,
4.055872634862568,
0.7098902269957102
],
[
0.6838094676695134,
1.429261366817872,
2.5423548080677936
],
[
0,
0,
0
],
[
1.4514719760656571,
5.232861718675152,
-1.5187078517155652
],
[
1.2832287387393366,
0.2522722830052874,... | [
[
3.46895316942653,
0,
-0.9330338207037436
],
[
-0.7342524546215363,
5.485134001680439,
-2.729898234232753
],
[
0,
0,
6.91517709
]
] | [
22,
22,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.201161 | 0 | 0.021421 | 12 | 12 | [
"Ti",
"Ni",
"Se"
] |
mp-30717 | mp-30717 | KHg2 | # generated using pymatgen
data_KHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80163616
_cell_length_b 6.80163616
_cell_length_c 6.80163616
_cell_angle_alpha 134.15035023
_cell_angle_beta 105.47886439
_cell_angle_gamma 92.09597526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29878800
_cell_length_b 8.23597600
_cell_length_c 9.44142801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | [
[
6.325753700968542,
4.959793941451412,
5.447834528364309
],
[
0.6634011867378972,
1.2466359135315972,
5.23304195374058
],
[
2.9286916740194457,
3.7790516936901692,
6.678466677564343
],
[
4.060463213686993,
2.42737816129284,
4.002409804540547
],
[
... | [
[
4.880272351879686,
0,
2.064000017908886
],
[
2.1088825358267527,
6.206429854983009,
1.8152403031775324
],
[
0,
0,
6.801636161018472
]
] | [
19,
19,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.280842 | 0 | 0 | 74 | 74 | [
"K",
"Hg"
] |
mp-1225086 | mp-1225086 | Er(MnAl)6 | # generated using pymatgen
data_Er(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60985682
_cell_length_b 6.60985682
_cell_length_c 6.60985682
_cell_angle_alpha 136.30108272
_cell_angle_beta 99.21312909
_cell_angle_gamma 96.71394265
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(MnAl)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91997000
_cell_length_b 8.56680600
_cell_length_c 8.78433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.283271756203196,
2.1277768437718803e-16,
4.220459012640588
],
[
6.792573842975136,
6.133108922205761,
6.194276483991942
],
[
3.3962869214875675,
3.06655446110288,
1.4446740369574713
],
[
5.679558677690764,
3.0665544611028803,
... | [
[
4.566543512406392,
0,
1.8310612051271768
],
[
2.226030330568743,
6.133108922205761,
1.058286868787766
],
[
0,
0,
6.609856820154
]
] | [
68,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.248896 | 0 | 0.035648 | 71 | 71 | [
"Al",
"Er",
"Mn"
] |
mp-27994 | mp-27994 | HgBrO3 | # generated using pymatgen
data_HgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88205183
_cell_length_b 9.88205183
_cell_length_c 9.07243900
_cell_angle_alpha 74.30829818
_cell_angle_beta 74.30829818
_cell_angle_gamma 27.68122715
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.19025200
_cell_length_b 4.72800400
_cell_length_c 9.07243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.17360508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.850893064215296,
4.4644350443936505,
6.310181453210535
],
[
-0.42807620220118187,
8.605621451530116,
-1.1754547586977135
],
[
0.1352919394858604,
4.248935952888861,
-0.012912210499605385
],
[
4.414261205902338,
0.10774954575239558,
7.472724001408645
... | [
[
4.590726183681474,
0,
-1.131041518197844
],
[
-0.6045411799803179,
8.713370997282512,
-2.4537410690912256
],
[
0,
0,
9.88205183
]
] | [
80,
80,
80,
80,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.39627 | 3.2228 | 0 | 15 | 15 | [
"Br",
"Hg",
"O"
] |
mp-561400 | mp-561400 | NaZr2AgF11 | # generated using pymatgen
data_NaZr2AgF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095132
_cell_length_b 5.97303517
_cell_length_c 7.98243363
_cell_angle_alpha 111.71505673
_cell_angle_beta 95.91647668
_cell_angle_gamma 105.88261486
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaZr2AgF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095132
_cell_length_b 5.97303517
_cell_length_c 8.00715546
_cell_angle_alpha 67.84499293
_cell_angle_beta 72.12713870
_cell_angle_gamma 74.11738514
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.5452672237496352,
3.8511341915706616,
-0.09465271447878933
],
[
2.3623311771042155,
1.3725913459696228,
5.268133002309971
],
[
-0.9361996174429064,
2.611862768770142,
2.886232453605526
],
[
-0.0771985586742607,
4.39108458175851... | [
[
5.779997635739663,
0,
-0.5989846193798707
],
[
-1.8723992348858127,
5.223725537540284,
-2.209968722788948
],
[
0,
0,
7.98243363
]
] | [
11,
40,
40,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.382873 | 0.0008 | 0 | 2 | 2 | [
"Ag",
"F",
"Na",
"Zr"
] |
mp-1206817 | mp-1206817 | TlVCl3 | # generated using pymatgen
data_TlVCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03931112
_cell_length_b 7.03931112
_cell_length_c 6.25804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlVCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03931112
_cell_length_b 7.03931112
_cell_length_c 6.25804600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5645115000000023,
4.064148509132754,
-5.873233346894215e-7
],
[
4.693534500000001,
2.0320742545663784,
3.519655266338332
],
[
0,
0,
0
],
[
3.129023,
0,
1.9159740007042242e-16
],
[
4.693534500000002,
5.129758087856088,
-1.845683479393123... | [
[
6.258046,
0,
3.8319480014084485e-16
],
[
2.333980765478443e-15,
6.09622276369913,
-3.5196564409850013
],
[
0,
0,
7.03931112
]
] | [
81,
81,
23,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.466654 | 0.277 | 0.000818 | 194 | 194 | [
"Cl",
"Tl",
"V"
] |
mp-1245535 | mp-1245535 | CdGeN2 | # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68636400
_cell_length_b 6.95430200
_cell_length_c 5.49228800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49228800
_cell_length_b 5.68636400
_cell_length_c 6.95430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.479029616768001,
3.299580947368,
6.092816976844
],
[
2.7328856167680002,
2.386783052632,
0.8614850231560004
],
[
2.732885616768,
5.229965052632,
2.615665976844001
],
[
5.479029616768001,
0.456398947368,
4.338636023156002
],
[
0.0009501658239998... | [
[
5.492288,
0,
3.3630564595977095e-16
],
[
-3.48189373569337e-16,
5.686364,
3.48189373569337e-16
],
[
0,
0,
6.954302
]
] | [
48,
48,
48,
48,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.141667 | 0.9591 | 0.002872 | 33 | 33 | [
"Cd",
"Ge",
"N"
] |
mp-1213768 | mp-1213768 | CeSi2Rh3 | # generated using pymatgen
data_CeSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64750182
_cell_length_b 6.64750182
_cell_length_c 6.64750182
_cell_angle_alpha 129.96371912
_cell_angle_beta 114.81888082
_cell_angle_gamma 86.44230446
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62252600
_cell_length_b 7.16111400
_cell_length_c 9.68828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.08885235985294,
4.319052723889428,
8.356506789884206
],
[
2.806265360805585,
1.4396842412964754,
3.4590873173673273
],
[
6.167019494850711,
5.306290278042142,
10.800300946733246
],
[
0.7280982258078139,
0.45244668714376063,
1.015293160518287
],
[
... | [
[
5.0949865181890015,
0,
2.377795409766709
],
[
1.800131202469524,
5.7587369651859035,
2.7902968778609187
],
[
0,
0,
6.647501819623906
]
] | [
58,
58,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.015082 | 0 | 0 | 74 | 74 | [
"Ce",
"Rh",
"Si"
] |
mp-1186519 | mp-1186519 | PrEuAg2 | # generated using pymatgen
data_PrEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34941978
_cell_length_b 5.34941978
_cell_length_c 5.34941978
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56522200
_cell_length_b 7.56522200
_cell_length_c 7.56522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.088488949991308,
2.1838914801585743,
5.349419779999999
],
[
1.5442444749956545,
1.0919457400792871,
2.67470989
],
[
4.632733424986963,
3.2758372202378614,
8.02412967
]
] | [
[
4.632733424986964,
0,
2.67470989
],
[
1.5442444749956545,
4.3677829603171485,
2.6747098900000004
],
[
0,
0,
5.34941978
]
] | [
59,
63,
47,
47
] | [
1,
1,
1
] | -0.272524 | 0 | 0.001911 | 225 | 225 | [
"Ag",
"Eu",
"Pr"
] |
mp-779959 | mp-779959 | Li3Co2(NiO4)2 | # generated using pymatgen
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76960815
_cell_length_b 5.79986183
_cell_length_c 5.67934822
_cell_angle_alpha 59.97074194
_cell_angle_beta 60.77621130
_cell_angle_gamma 90.47526243
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67934822
_cell_length_b 5.73801610
_cell_length_c 5.76960815
_cell_angle_alpha 60.55324919
_cell_angle_beta 60.77621130
_cell_angle_gamma 61.05698379
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.280118085425707,
2.366186668595687,
2.796837355594171
],
[
0.8018792664040988,
2.366186668595687,
4.295249924958524
],
[
2.478238819021608,
0,
4.271195580635647
],
[
0,
0,
0
],
[
2.478238819021608,
0,
1.3863915056356466
],
[
0.8... | [
[
4.956477638043216,
0,
2.7727830112712932
],
[
1.6037585328081976,
4.732373337191374,
2.8208916999170484
],
[
0,
0,
5.76960815
]
] | [
3,
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.495814 | 0 | 0.020122 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-754612 | mp-754612 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13498600
_cell_length_b 4.74611800
_cell_length_c 4.76459776
_cell_angle_alpha 84.44426150
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74611800
_cell_length_b 9.13498600
_cell_length_c 4.76459776
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.55573850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.3682210375180263,
4.693062929698187,
7.534417697982
],
[
-0.36822103751802626,
4.693062929698187,
1.6005683020179997
],
[
4.231301074599669,
4.592722381385441,
4.567493000000001
],
[
2.0872526258487683,
2.480719579851296,
6.164827516974
],
[
2... | [
[
4.746118,
0,
2.906159108537819e-16
],
[
-0.4612799995129781,
4.742215998522877,
2.9174746980043246e-16
],
[
0,
0,
9.134986
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.238639 | 0.1848 | 0.051564 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-865600 | mp-865600 | Y2IrPd | # generated using pymatgen
data_Y2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91654173
_cell_length_b 4.91654173
_cell_length_c 4.91654173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95303999
_cell_length_b 6.95303999
_cell_length_c 6.95303999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.419283345648764,
1.0035848781333716,
2.4582708650000002
],
[
4.257850036946292,
3.010754634400114,
7.374812594999998
],
[
2.8385666912975274,
2.0071697562667423,
4.916541729999999
],
[
0,
0,
0
]
] | [
[
4.257850036946293,
0,
2.4582708649999994
],
[
1.419283345648763,
4.014339512533486,
2.458270864999999
],
[
0,
0,
4.91654173
]
] | [
39,
39,
77,
46
] | [
1,
1,
1
] | -0.887446 | 0 | 0 | 225 | 225 | [
"Y",
"Ir",
"Pd"
] |
mp-989542 | mp-989542 | Ba6Tl2NCl | # generated using pymatgen
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29325380
_cell_length_b 8.29325380
_cell_length_c 8.29325380
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72843200
_cell_length_b 11.72843200
_cell_length_c 11.72843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.901013259004848,
1.8118270760706925,
10.220854780734001
],
[
3.675211368770923,
4.959586296395178,
10.220854780734001
],
[
5.901013259004848,
1.8118270760706934,
6.365652819265999
],
[
7.013914204121809,
4.959586296395177,
8.2932538
],
[
2.5623... | [
[
7.18216847083183,
0,
4.146626900000001
],
[
2.3940561569439414,
6.77141337246587,
4.146626900000002
],
[
0,
0,
8.293253799999999
]
] | [
56,
56,
56,
56,
56,
56,
81,
81,
7,
17
] | [
1,
1,
1
] | -0.714433 | 0 | 0.02061 | 225 | 225 | [
"Ba",
"Tl",
"N",
"Cl"
] |
mp-1188414 | mp-1188414 | SrTcO3 | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62177400
_cell_length_b 5.65695400
_cell_length_c 7.95643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62177400
_cell_length_b 5.65695400
_cell_length_c 7.95643200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.785667721836,
0.013220301498000001,
5.9673240000000005
],
[
5.596554721836,
2.815256698502,
5.9673240000000005
],
[
2.836106278164,
5.6437336985019995,
1.9891080000000005
],
[
0.02521927816399983,
2.8416973014980003,
1.9891080000000003
],
[
2.8... | [
[
5.621774,
0,
3.4423437673149065e-16
],
[
-3.463885304511908e-16,
5.656954,
3.463885304511908e-16
],
[
0,
0,
7.956432
]
] | [
38,
38,
38,
38,
43,
43,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.455559 | 0 | 0 | 62 | 62 | [
"O",
"Sr",
"Tc"
] |
mp-1183583 | mp-1183583 | CaYZn2 | # generated using pymatgen
data_CaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12291085
_cell_length_b 5.12291085
_cell_length_c 5.12291085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24489000
_cell_length_b 7.24489000
_cell_length_c 7.24489000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9577139582819543,
2.0914195967112765,
5.12291085
],
[
1.4788569791409778,
1.045709798355639,
2.561455425
],
[
4.436570937422931,
3.1371293950669137,
7.6843662749999995
]
] | [
[
4.436570937422933,
0,
2.5614554249999997
],
[
1.4788569791409762,
4.18283919342255,
2.561455425
],
[
0,
0,
5.122910849999999
]
] | [
20,
39,
30,
30
] | [
1,
1,
1
] | -0.305255 | 0 | 0.001028 | 225 | 225 | [
"Ca",
"Y",
"Zn"
] |
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