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-3010 | mp-3010 | Rb2TbF6 | # generated using pymatgen
data_Rb2TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01175727
_cell_length_b 7.01175727
_cell_length_c 7.50972701
_cell_angle_alpha 89.36686390
_cell_angle_beta 89.36686390
_cell_angle_gamma 117.84817330
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23856400
_cell_length_b 12.01091800
_cell_length_c 7.50972701
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.22666470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.2903644183909516,
4.181816985692861,
7.420651516918272
],
[
0.1734406007136816,
3.987761327778978,
3.688977975063307
],
[
3.5614286792093535,
2.2109117033934123,
3.6657880119182717
],
[
3.4445048615320824,
2.0168560454795306,
-0.06588552993669314
],
... | [
[
7.011329173825325,
0,
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],
[
-3.27645989390229,
6.198673031172391,
-0.07748051150921048
],
[
0,
0,
7.50972701
]
] | [
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37,
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37,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.362293 | 0.0389 | 0.013127 | 15 | 15 | [
"F",
"Rb",
"Tb"
] |
mp-1027127 | mp-1027127 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25340082
_cell_length_b 3.25340082
_cell_length_c 36.88232900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001675
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25340082
_cell_length_b 3.25340082
_cell_length_c 36.88232900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.418303777991
],
[
1.626699998158217,
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[
0,
0,
19.559989950214998
],
[
1.626699998158217,
0.9391759988633491,
26.488851805471
],
[
0,
0,
24.780204149888
],
[
0,
0,
10.932549... | [
[
3.2533999963164337,
0,
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],
[
-1.626699998158217,
2.817527996590048,
1.9921334502781871e-16
],
[
0,
0,
36.882329
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039585 | 0.6073 | 0.076392 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-27703 | mp-27703 | InBrO | # generated using pymatgen
data_InBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68820400
_cell_length_b 4.12550300
_cell_length_c 9.00969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_InBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68820400
_cell_length_b 4.12550300
_cell_length_c 9.00969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
1.8441019999999997,
2.0627515,
8.0033085153
],
[
0,
0,
1.0063824847
],
[
-1.2630710109557008e-16,
2.0627515,
6.02036562311
],
[
1.844102,
0,
2.98932537689
],
[
-1.2630710109557008e-16,
2.0627515,
0.32755632599600015
],
[
1.844102,... | [
[
3.688204,
0,
2.258373611601232e-16
],
[
-2.5261420219114016e-16,
4.125503,
2.5261420219114016e-16
],
[
0,
0,
9.009691
]
] | [
49,
49,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.667371 | 2.0057 | 0 | 59 | 59 | [
"Br",
"In",
"O"
] |
mp-1205891 | mp-1205891 | NdMgPd | # generated using pymatgen
data_NdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69728804
_cell_length_b 7.69728804
_cell_length_c 4.06738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000039
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69728804
_cell_length_b 7.69728804
_cell_length_c 4.06738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0499179884592782e-15,
2.7423250593715176,
1.5832821361221543
],
[
2.552141872395768e-15,
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0.6820798304628635
],
[
1.5022238839364907e-15,
3.9237218973177255,
5.431926164163667
],
[
2.0336900000000018,
5.04623087644854,
2.9134428007087... | [
[
4.06738,
0,
2.4905519489579806e-16
],
[
2.5521418723957684e-15,
6.666046956689242,
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],
[
0,
0,
7.697288040000001
]
] | [
60,
60,
60,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.652595 | 0 | 0 | 189 | 189 | [
"Mg",
"Nd",
"Pd"
] |
mp-758329 | mp-758329 | YbCO3 | # generated using pymatgen
data_YbCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37097400
_cell_length_b 6.27881700
_cell_length_c 8.63539900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37097400
_cell_length_b 6.27881700
_cell_length_c 8.63539900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
0,
0,
4.3176995
],
[
2.185487,
3.1394085,
3.2605581149345725e-16
],
[
2.185487,
3.1394085,
4.3176995
],
[
0.4869133906779998,
4.052430116421,
2.1588497500000003
],
[
1.698573609322,
0.9130216164209999,
2.15884... | [
[
4.370974,
0,
2.6764496591281515e-16
],
[
-3.8446665707409935e-16,
6.278817,
3.8446665707409935e-16
],
[
0,
0,
8.635399
]
] | [
70,
70,
70,
70,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.765007 | 4.7207 | 0.049603 | 62 | 62 | [
"C",
"O",
"Yb"
] |
mp-1187699 | mp-1187699 | Tm3In | # generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78867400
_cell_length_b 4.78867400
_cell_length_c 4.78867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78867400
_cell_length_b 4.78867400
_cell_length_c 4.78867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.4661085715650383e-16,
2.394337,
2.394337
],
[
2.394337,
0,
2.394337
],
[
2.394337,
2.394337,
2.9322171431300766e-16
],
[
0,
0,
0
]
] | [
[
4.788674,
0,
2.9322171431300766e-16
],
[
-2.9322171431300766e-16,
4.788674,
2.9322171431300766e-16
],
[
0,
0,
4.788674
]
] | [
69,
69,
69,
49
] | [
1,
1,
1
] | -0.249753 | 0 | 0.002821 | 221 | 221 | [
"In",
"Tm"
] |
mp-1101362 | mp-1101362 | SrCa2I6 | # generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52099951
_cell_length_b 8.52099951
_cell_length_c 11.87034015
_cell_angle_alpha 87.69557849
_cell_angle_beta 87.69557849
_cell_angle_gamma 119.28103647
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61343000
_cell_length_b 14.70505200
_cell_length_c 11.87034015
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.56297834
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
8.272703643792262,
0.14095385099893076,
8.560135094007665
],
[
-3.9433236442720965,
7.27376740091748,
2.624965019007662
],
[
3.7579202871739286,
2.167871711307809,
4.857231627871393
],
[
4.288472817975126,
3.076523556566409,
0.39269841014393164
],
[
... | [
[
8.51410853656145,
0,
-0.34262001849233786
],
[
-4.184728537041284,
7.4147212519164105,
-0.34262001849233786
],
[
0,
0,
11.87034015
]
] | [
38,
38,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.848448 | 3.5691 | 0.069648 | 15 | 15 | [
"Ca",
"I",
"Sr"
] |
mp-1207773 | mp-1207773 | Y5(NiTe)2 | # generated using pymatgen
data_Y5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82350088
_cell_length_b 7.82350088
_cell_length_c 15.03516500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.23618717
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01858200
_cell_length_b 15.12215801
_cell_length_c 15.03516500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.1160448931094598e-16,
0.6056121838465627,
13.181674964295
],
[
2.0092910007133336,
6.955466819431552,
1.853490035705001
],
[
2.0092910007133336,
6.955466819431552,
5.664092464295002
],
[
-2.1160448931094598e-16,
0.6056121838465627,
9.371072535705
],... | [
[
4.018582001426667,
0,
1.1383716321235427e-15
],
[
-2.0092910007133336,
7.561079003278116,
4.79051265540925e-16
],
[
0,
0,
15.035165
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.910478 | 0 | 0 | 63 | 63 | [
"Ni",
"Te",
"Y"
] |
mp-568069 | mp-568069 | Ti2Bi | # generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66151513
_cell_length_b 7.66151513
_cell_length_c 7.66151513
_cell_angle_alpha 147.90429388
_cell_angle_beta 147.90429388
_cell_angle_gamma 46.02666768
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23590000
_cell_length_b 4.23590000
_cell_length_c 14.10353001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2221265096412166,
3.500736481369715,
3.540057856415283
],
[
3.9024170267612894,
2.028436451660775,
5.905056205630858
],
[
1.6985862753737124,
4.05687290332155,
5.905056205462902
],
[
0.5118756917821179,
0.5561364219518347,
1.779512040980559
],
[
... | [
[
4.070831852099245,
0,
-1.1709726161341227
],
[
-0.33682965067591,
4.05687290332155,
-1.170972616470037
],
[
0,
0,
7.66151513
]
] | [
22,
22,
22,
22,
83,
83
] | [
1,
1,
1
] | -0.131589 | 0 | 0 | 139 | 139 | [
"Ti",
"Bi"
] |
mp-1228571 | mp-1228571 | Ba2Pr2Co4O11 | # generated using pymatgen
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66207178
_cell_length_b 8.66207178
_cell_length_c 8.66207178
_cell_angle_alpha 141.86051472
_cell_angle_beta 141.86051472
_cell_angle_gamma 55.03896592
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66012400
_cell_length_b 5.66012400
_cell_length_c 15.36398199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.852310665565264,
1.3277927400558927,
2.481766772045038
],
[
0.8579213143496078,
3.983378220167678,
2.4817667725718833
],
[
-0.3196366806291101,
2.6555854801117853,
-0.9246345585823471
],
[
2.6747526705865456,
1.6339048952935038e-17,
-0.9246345591091919... | [
[
5.349505341173092,
0,
-1.849269118218384
],
[
-0.6392733612582202,
5.311170960223571,
-1.8492691171646942
],
[
0,
0,
8.66207178
]
] | [
56,
56,
59,
59,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.303758 | 0 | 0.030021 | 139 | 139 | [
"Ba",
"Co",
"O",
"Pr"
] |
mp-549711 | mp-549711 | CaFeClO2 | # generated using pymatgen
data_CaFeClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45022270
_cell_length_b 5.45022270
_cell_length_c 8.83219163
_cell_angle_alpha 76.73761116
_cell_angle_beta 76.73761116
_cell_angle_gamma 41.69386874
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaFeClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18684200
_cell_length_b 3.87917000
_cell_length_c 8.83219163
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.21028630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.939585000856107,
1.0624364529979755,
6.726063889693261
],
[
-1.4099624685284593e-16,
3.875132458664102,
0.8557874879604103
],
[
-5.419221462865868e-16,
1.3750931916222409,
4.085298137976917
],
[
1.9395850008561073,
3.5624757200398345,
3.496553239676756... | [
[
3.879170001712215,
0,
2.3753065629726486e-16
],
[
-1.9395850008561077,
4.937568911662076,
-1.250340252346328
],
[
0,
0,
8.83219163
]
] | [
20,
20,
26,
26,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.374021 | 0.634 | 0 | 12 | 12 | [
"Ca",
"Cl",
"Fe",
"O"
] |
mp-977544 | mp-977544 | Hf2ReNi | # generated using pymatgen
data_Hf2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57955727
_cell_length_b 4.57955727
_cell_length_c 4.57955727
_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_Hf2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47647200
_cell_length_b 6.47647200
_cell_length_c 6.47647200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3220043113019038,
0.9347982132794281,
2.2897786350000007
],
[
3.9660129339057115,
2.804394639838283,
6.869335905000001
],
[
2.6440086226038084,
1.8695964265588554,
4.5795572700000005
],
[
0,
0,
0
]
] | [
[
3.966012933905711,
0,
2.2897786350000002
],
[
1.3220043113019038,
3.7391928531177108,
2.2897786350000002
],
[
0,
0,
4.57955727
]
] | [
72,
72,
75,
28
] | [
1,
1,
1
] | -0.431262 | 0 | 0.025228 | 225 | 225 | [
"Hf",
"Ni",
"Re"
] |
mp-571195 | mp-571195 | ZnTe | # generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263389
_cell_length_b 4.37263389
_cell_length_c 10.70496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263389
_cell_length_b 4.37263389
_cell_length_c 10.70496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6557879702257545,
3.7064369142222304,
3.2846570152700005
],
[
-0.695657647023088,
1.365664518846888,
6.852974113616001
],
[
1.3514456172488414,
2.501522564728599,
10.421291211962
],
[
1.4915579284592984,
0.08970957625391394,
5.957289943076
],
[
... | [
[
4.372633998391433,
0,
1.2386664001532338e-15
],
[
-2.1863169991957165,
3.786811998898859,
2.67746604861587e-16
],
[
0,
0,
10.704962
]
] | [
30,
30,
30,
52,
52,
52
] | [
1,
1,
1
] | -0.680476 | 1.0679 | 0.003681 | 144 | 144 | [
"Zn",
"Te"
] |
mvc-14034 | mvc-14034 | MgCrF5 | # generated using pymatgen
data_MgCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28548843
_cell_length_b 5.28548843
_cell_length_c 7.39606253
_cell_angle_alpha 69.43866262
_cell_angle_beta 69.43866262
_cell_angle_gamma 72.50827223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52445600
_cell_length_b 6.25133600
_cell_length_c 7.39606253
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.81884171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.068673947520639,
2.3078347417385596,
3.705331626103762
],
[
2.8805344608784167,
2.538775730752772,
7.403362891103762
],
[
0,
0,
0
],
[
0,
0,
3.698031265
],
[
1.4394649604546754,
4.307686774392185,
7.403362891103762
],
[
4.509743... | [
[
4.948785596038157,
0,
1.8563159936037625
],
[
1.0004228123608994,
4.8466104724913315,
1.8563159936037616
],
[
0,
0,
7.39606253
]
] | [
12,
12,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.338817 | 3.1817 | 0.040527 | 15 | 15 | [
"Cr",
"F",
"Mg"
] |
mp-755073 | mp-755073 | CrO | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625593
_cell_length_b 5.44084276
_cell_length_c 4.34398803
_cell_angle_alpha 89.99998651
_cell_angle_beta 89.99999734
_cell_angle_gamma 90.37628150
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03730643
_cell_length_b 3.03730643
_cell_length_c 5.44084276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | [
[
1.6985974791361163,
2.1720157349400875,
0.55523921030955
],
[
1.698610321823621,
4.3439532780956345,
3.275665603440017
],
[
3.821692293236172,
0.000034751904239999,
0.56918303187525
],
[
3.8216796589373105,
2.1719679510717573,
3.289620139373542
],
[
... | [
[
4.246164359606976,
0,
0.027886453048920557
],
[
2.0839427164436352e-7,
4.343988029999875,
-0.0000010227698975617547
],
[
0,
0,
5.440842760000001
]
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.967089 | 0 | 0.005067 | 131 | 131 | [
"Cr",
"O"
] |
mp-1176549 | mp-1176549 | LiV3O6 | # generated using pymatgen
data_LiV3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97170536
_cell_length_b 8.90626152
_cell_length_c 5.49967960
_cell_angle_alpha 106.91329863
_cell_angle_beta 116.13582824
_cell_angle_gamma 90.20003731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97170536
_cell_length_b 5.09240031
_cell_length_c 5.49967960
_cell_angle_alpha 62.00246742
_cell_angle_beta 63.86417176
_cell_angle_gamma 60.98120642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.464237127932,
0.7021055654920291,
7.3778701283773875
],
[
-0.02191187256638424,
0.7018441571117063,
2.9332956436597173
],
[
0.012488070834554749,
2.786720698394552,
-0.12993194503674693
],
[
-2.4108461029502424,
4.655809289727927,
7.290766343906455
]... | [
[
4.971675059367589,
0,
-0.017357727817980707
],
[
-2.4282132277208954,
4.668006791474048,
-1.5999902556358276
],
[
0,
0,
8.90626152
]
] | [
3,
3,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.483645 | 1.4505 | 0.025059 | 1 | 1 | [
"Li",
"O",
"V"
] |
mp-1189512 | mp-1189512 | Eu3Rh | # generated using pymatgen
data_Eu3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58412400
_cell_length_b 7.70702000
_cell_length_c 9.93796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Eu3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58412400
_cell_length_b 7.70702000
_cell_length_c 9.93796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.2125948702,
5.16888251744,
0.6870015824850004
],
[
1.0794671298,
1.31537251744,
4.281980917515
],
[
4.371529129800001,
2.5381374825600003,
5.655984082485
],
[
5.5046568702,
6.39164748256,
9.250963417515
],
[
4.371529129800001,
2.53813748256... | [
[
6.584124,
0,
4.031613190894634e-16
],
[
-4.719188686982317e-16,
7.70702,
4.719188686982317e-16
],
[
0,
0,
9.937965
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.312002 | 0 | 0 | 62 | 62 | [
"Eu",
"Rh"
] |
mp-641367 | mp-641367 | Cr3AuO8 | # generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21919767
_cell_length_b 5.21905342
_cell_length_c 8.35470878
_cell_angle_alpha 80.48991815
_cell_angle_beta 80.49473674
_cell_angle_gamma 63.86684873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85856031
_cell_length_b 5.52114074
_cell_length_c 8.35470878
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.22340918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3503989006777233,
1.4936334235836168,
6.364138797536188
],
[
4.983472152937506,
3.1665777922453273,
3.7147041582884475
],
[
0.00007834891117158159,
0.00007922153091001435,
4.177568098798098
],
[
7.333458355078056,
4.659726566463381,
10.078672148393311
... | [
[
5.147325590254604,
0,
0.8622980161891848
],
[
2.186488614656645,
4.660090053487553,
0.8618889429019554
],
[
0,
0,
8.35470878
]
] | [
24,
24,
24,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.571547 | 1.2031 | 0.068615 | 12 | 12 | [
"Au",
"Cr",
"O"
] |
mp-1228477 | mp-1228477 | Ba2PrGaS5 | # generated using pymatgen
data_Ba2PrGaS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24296263
_cell_length_b 8.24296263
_cell_length_c 8.94962035
_cell_angle_alpha 63.22406245
_cell_angle_beta 63.22406245
_cell_angle_gamma 91.24644107
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2PrGaS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52982296
_cell_length_b 11.78341691
_cell_length_c 13.69109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.963310603625192,
5.295454412965762,
-1.0954044972781967
],
[
1.3211035345417308,
1.7651514709885876,
2.6180719517622295
],
[
4.8262871805418435,
4.64957136851927,
3.379405679004247
],
[
0.45812695762507855,
2.41103451543508,
7.092882128044673
],
[
... | [
[
7.359111738654239,
0,
-3.7134764490404266
],
[
-2.074697600487316,
7.06060588395435,
-3.7134764490404266
],
[
0,
0,
8.949620352564887
]
] | [
56,
56,
56,
56,
59,
59,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.971206 | 1.817 | 0.037747 | 69 | 69 | [
"Ba",
"Ga",
"Pr",
"S"
] |
mp-977440 | mp-977440 | LiTiPt2 | # generated using pymatgen
data_LiTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36052812
_cell_length_b 4.36052812
_cell_length_c 4.36052812
_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_LiTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16671801
_cell_length_b 6.16671801
_cell_length_c 6.16671801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.517552083890932,
1.780178150509602,
4.360528119999999
],
[
0,
0,
0
],
[
3.776328125836398,
2.6702672257644027,
6.540792179999999
],
[
1.2587760419454659,
0.8900890752548005,
2.180264059999999
]
] | [
[
3.776328125836399,
0,
2.1802640599999994
],
[
1.2587760419454652,
3.560356301019204,
2.18026406
],
[
0,
0,
4.360528119999999
]
] | [
3,
22,
78,
78
] | [
1,
1,
1
] | -0.825772 | 0 | 0 | 225 | 225 | [
"Li",
"Ti",
"Pt"
] |
mp-1205895 | mp-1205895 | Ba2YPaO6 | # generated using pymatgen
data_Ba2YPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27260283
_cell_length_b 6.27260283
_cell_length_c 6.27260283
_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_Ba2YPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87079999
_cell_length_b 8.87079999
_cell_length_c 8.87079999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.810744466210054,
1.280389691053144,
3.136301415000001
],
[
5.432233398630164,
3.841169073159434,
9.408904245000002
],
[
3.62148893242011,
2.560779382106289,
6.272602830000002
],
[
0,
0,
0
],
[
5.463791053187273,
3.8634837046951076,
6.27... | [
[
5.432233398630163,
0,
3.136301415000001
],
[
1.8107444662100545,
5.121558764212579,
3.136301415000001
],
[
0,
0,
6.27260283
]
] | [
56,
56,
39,
91,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.735943 | 3.492 | 0 | 225 | 225 | [
"Ba",
"O",
"Pa",
"Y"
] |
mp-22256 | mp-22256 | NdMnSi | # generated using pymatgen
data_NdMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97783000
_cell_length_b 3.97783000
_cell_length_c 7.52378700
_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_NdMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97783000
_cell_length_b 3.97783000
_cell_length_c 7.52378700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.217859194263079e-16,
1.988915,
2.449541904951
],
[
1.988915,
0,
5.074245095049
],
[
0,
0,
0
],
[
1.9889149999999998,
1.988915,
2.435718388526158e-16
],
[
-1.217859194263079e-16,
1.988915,
6.141765137330999
],
[
1.988915,
0,... | [
[
3.97783,
0,
2.435718388526158e-16
],
[
-2.435718388526158e-16,
3.97783,
2.435718388526158e-16
],
[
0,
0,
7.523787
]
] | [
60,
60,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.479273 | 0 | 0.005225 | 129 | 129 | [
"Mn",
"Nd",
"Si"
] |
mp-39440 | mp-39440 | Ca2MnIrO6 | # generated using pymatgen
data_Ca2MnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45367075
_cell_length_b 5.66596400
_cell_length_c 7.74829070
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.80086904
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2MnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45367075
_cell_length_b 5.66596400
_cell_length_c 9.45964106
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.00676203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.07939405927419821,
5.3269977037,
1.9382706560344058
],
[
2.647424846969741,
2.4940157036999997,
1.9453517664036248
],
[
2.806212965518138,
3.1719482963,
5.821893078472436
],
[
5.374243753213681,
0.3389662963,
5.828974188841656
],
[
-1.734701169... | [
[
5.453637812487879,
0,
0.018954144876060793
],
[
-3.469402338342067e-16,
5.665964,
3.469402338342067e-16
],
[
0,
0,
7.7482907
]
] | [
20,
20,
20,
20,
25,
25,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.298021 | 0 | 0.02071 | 14 | 14 | [
"Ca",
"Ir",
"Mn",
"O"
] |
mp-973759 | mp-973759 | Lu2MgCd | # generated using pymatgen
data_Lu2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22598439
_cell_length_b 5.22598439
_cell_length_c 5.22598439
_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_Lu2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39065800
_cell_length_b 7.39065800
_cell_length_c 7.39065800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5086117471736409,
1.0667495966041673,
2.6129921950000004
],
[
4.525835241520922,
3.200248789812501,
7.838976584999999
],
[
3.0172234943472818,
2.133499193208334,
5.225984389999999
],
[
0,
0,
0
]
] | [
[
4.525835241520923,
0,
2.6129921950000004
],
[
1.50861174717364,
4.266998386416668,
2.612992195
],
[
0,
0,
5.225984389999999
]
] | [
71,
71,
12,
48
] | [
1,
1,
1
] | -0.166777 | 0 | 0.008411 | 225 | 225 | [
"Cd",
"Lu",
"Mg"
] |
mp-1102408 | mp-1102408 | PrAs2 | # generated using pymatgen
data_PrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95092800
_cell_length_b 4.17248300
_cell_length_c 10.69988675
_cell_angle_alpha 73.23692212
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17248300
_cell_length_b 6.95092800
_cell_length_c 10.69988675
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76307788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2002994268089404,
4.770755530944,
8.523604250944167
],
[
3.0235261826325117,
1.295291530943999,
6.270348629358588
],
[
0.9489176461520286,
2.1801724690559996,
1.3390310025910042
],
[
1.1256908903284564,
5.655636469056001,
3.592286624176582
],
[
... | [
[
4.149217072960968,
0,
-0.4400137119888602
],
[
-4.256215863151857e-16,
6.950928,
4.256215863151857e-16
],
[
0,
0,
10.30264896552403
]
] | [
59,
59,
59,
59,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.986267 | 0.0265 | 0.007835 | 14 | 14 | [
"As",
"Pr"
] |
mp-1216378 | mp-1216378 | VCrSi4 | # generated using pymatgen
data_VCrSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68255400
_cell_length_b 4.48929400
_cell_length_c 4.49876156
_cell_angle_alpha 60.17525725
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48929400
_cell_length_b 12.68255400
_cell_length_c 4.49876156
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.82474275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1187265002040185,
1.9514520007355234,
9.512980834536
],
[
1.1259204997959815,
1.9514520007355234,
5.28057159621
],
[
1.1259204997959815,
1.9514520007355234,
11.628608397492
],
[
0.007193999591962985,
3.9029040014710468,
1.0663618228739984
],
[
... | [
[
4.489294,
0,
2.748899763765709e-16
],
[
-2.237453000408037,
3.9029040014710468,
2.7546969722905766e-16
],
[
0,
0,
12.682554
]
] | [
23,
23,
23,
24,
24,
24,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.362973 | 0 | 0.017844 | 3 | 3 | [
"Cr",
"Si",
"V"
] |
mp-2400 | mp-2400 | NaS | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
0,
0,
5.1420745
],
[
2.2571550007280554,
1.3031690005245733,
7.71311175
],
[
-5.085874314015468e-16,
2.606338001049147,
2.5710372500000016
],
[
2.2571550007280554,
1.3031690005245733,
3.655490477901002
],
[
-5.0858743... | [
[
4.51431000145611,
0,
1.278799945464545e-15
],
[
-2.2571550007280554,
3.9095070015737208,
2.764217572450636e-16
],
[
0,
0,
10.284149
]
] | [
11,
11,
11,
11,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.078382 | 1.2566 | 0 | 194 | 194 | [
"Na",
"S"
] |
mp-1186253 | mp-1186253 | Nd2MgCd | # generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46980471
_cell_length_b 5.46980471
_cell_length_c 5.46980471
_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_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73547200
_cell_length_b 7.73547200
_cell_length_c 7.73547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5789966108665914,
1.1165192110143427,
2.734902355
],
[
4.7369898325997735,
3.3495576330430286,
8.204707065
],
[
0,
0,
0
],
[
3.1579932217331823,
2.2330384220286863,
5.469804709999999
]
] | [
[
4.736989832599774,
0,
2.7349023550000005
],
[
1.5789966108665914,
4.466076844057371,
2.734902355
],
[
0,
0,
5.469804709999999
]
] | [
60,
60,
12,
48
] | [
1,
1,
1
] | -0.200196 | 0 | 0.01325 | 225 | 225 | [
"Cd",
"Mg",
"Nd"
] |
mp-1220327 | mp-1220327 | NbMo | # generated using pymatgen
data_NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82337661
_cell_length_b 2.82337661
_cell_length_c 4.53131000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.87366983
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24394200
_cell_length_b 4.62197601
_cell_length_c 4.53131000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | [
[
0.9317885267749739,
1.3276144294686405,
2.265655
],
[
0,
0,
0
]
] | [
[
2.82337661,
0,
1.7288195641120025e-16
],
[
-0.9597995564500522,
2.655228858937281,
1.7288195641120025e-16
],
[
0,
0,
4.53131
]
] | [
41,
42
] | [
1,
1,
1
] | -0.074303 | 0 | 0 | 65 | 65 | [
"Mo",
"Nb"
] |
mp-2365 | mp-2365 | Pr4As3 | # generated using pymatgen
data_Pr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90347254
_cell_length_b 7.90347254
_cell_length_c 7.90347254
_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_Pr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12614400
_cell_length_b 9.12614400
_cell_length_c 9.12614400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7394939867084034,
6.45315830618735,
-4.920293657752195
],
[
0.4931193496590336,
0.8541077676154267,
4.300424305933268
],
[
5.588599029039707,
3.2265791530936743,
2.905672161092263
],
[
2.3559856926722698,
2.372471385478248,
1.6659334589745884
],
[
... | [
[
7.451465372052945,
0,
-2.634490847834718
],
[
-3.7257326860264737,
6.45315830618735,
-2.6344908460826413
],
[
0,
0,
7.90347254
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.259361 | 0 | 0.018769 | 220 | 220 | [
"As",
"Pr"
] |
mp-1079790 | mp-1079790 | TbSnPt | # generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54600473
_cell_length_b 7.54600473
_cell_length_c 4.03706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54600473
_cell_length_b 7.54600473
_cell_length_c 4.03706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0185335000000015,
3.881227018235801,
-2.2408271760944865
],
[
2.018533500000001,
2.6538043555488247,
1.5321750524437596
],
[
2.018533500000003,
6.535031373784625,
0.7086535767473318
],
[
6.434696503241397e-16,
1.680705508835424,
-0.9703556533835603
]... | [
[
4.037067,
0,
2.471990589746704e-16
],
[
2.5019816564177394e-15,
6.535031373784625,
-3.7730016384516984
],
[
0,
0,
7.546004730000001
]
] | [
65,
65,
65,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.089152 | 0 | 0 | 189 | 189 | [
"Pt",
"Sn",
"Tb"
] |
mp-12496 | mp-12496 | CsTmCdTe3 | # generated using pymatgen
data_CsTmCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97592049
_cell_length_b 8.97592049
_cell_length_c 11.81866500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.86319462
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTmCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51552800
_cell_length_b 17.37465400
_cell_length_c 11.81866500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.7168328831233618e-16,
4.321823558818598,
8.86399875
],
[
2.257763999272084,
4.365503438963446,
2.95466625
],
[
0,
0,
5.9093325
],
[
0,
0,
0
],
[
7.492104985721169e-17,
8.027976253304383,
2.95466625
],
[
2.257763999272083,
0... | [
[
4.515527998544167,
0,
1.2791449759585254e-15
],
[
-2.2577639992720835,
8.687326997782044,
5.496166148739821e-16
],
[
0,
0,
11.818665
]
] | [
55,
55,
69,
69,
48,
48,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.269788 | 1.548 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Te",
"Tm"
] |
mp-1111675 | mp-1111675 | K2LiCeCl6 | # generated using pymatgen
data_K2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49521167
_cell_length_b 7.49521167
_cell_length_c 7.49521167
_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_K2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59983000
_cell_length_b 10.59983000
_cell_length_c 10.59983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1636812376538628,
1.529953675471149,
3.7476058350000008
],
[
6.491043712961586,
4.589861026413444,
11.242817505
],
[
4.327362475307724,
3.0599073509422965,
7.49521167
],
[
0,
0,
0
],
[
3.2791324808265077,
4.542328425623906,
5.6796240615... | [
[
6.491043712961587,
0,
3.747605834999999
],
[
2.163681237653862,
6.11981470188459,
3.7476058350000003
],
[
0,
0,
7.49521167
]
] | [
19,
19,
3,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.390695 | 0.4819 | 0.057468 | 225 | 225 | [
"Ce",
"Cl",
"K",
"Li"
] |
mp-10824 | mp-10824 | ZnCu2GeSe4 | # generated using pymatgen
data_ZnCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91722971
_cell_length_b 6.91722971
_cell_length_c 6.91722971
_cell_angle_alpha 131.76554543
_cell_angle_beta 131.76554543
_cell_angle_gamma 70.59957540
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65282800
_cell_length_b 5.65282800
_cell_length_c 11.29085199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.61103898726488,
1.2636792181616745,
1.1488416000466875
],
[
0.5143162831818617,
3.791037654485024,
1.1488416006763278
],
[
2.0626776352233707,
2.527358436323349,
4.607456455361508
],
[
1.5861413465129857,
1.9434678714964386,
... | [
[
5.159400339306389,
0,
-2.309773255268132
],
[
-1.0340450688596476,
5.054716872646699,
-2.3097732540088525
],
[
0,
0,
6.91722971
]
] | [
30,
29,
29,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.594772 | 0.1099 | 0.003929 | 121 | 121 | [
"Zn",
"Cu",
"Ge",
"Se"
] |
mp-7956 | mp-7956 | Na3Sb | # generated using pymatgen
data_Na3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37591702
_cell_length_b 5.37591702
_cell_length_c 9.56053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001253
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37591702
_cell_length_b 5.37591702
_cell_length_c 9.56053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6879580009251463,
1.5518936672905341,
0.7896806569400007
],
[
3.238828466053236e-16,
3.103787334581068,
5.56994565694
],
[
0,
0,
7.1703975
],
[
0,
0,
2.3901325
],
[
2.6879580009251463,
1.5518936672905341,
3.9905843430600014
],
[
... | [
[
5.375916001850292,
0,
1.5228730609485517e-15
],
[
-2.6879580009251463,
4.655681001871603,
3.291799785512389e-16
],
[
0,
0,
9.56053
]
] | [
11,
11,
11,
11,
11,
11,
51,
51
] | [
1,
1,
1
] | -0.476247 | 0.3945 | 0 | 194 | 194 | [
"Na",
"Sb"
] |
mp-1215386 | mp-1215386 | Zr3Ti2Si3 | # generated using pymatgen
data_Zr3Ti2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81528135
_cell_length_b 7.81528135
_cell_length_c 5.33025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999450
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr3Ti2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81528135
_cell_length_b 7.81528135
_cell_length_c 5.33025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3325647500000006,
1.6986030213697076,
6.834592329663094
],
[
1.332564750000002,
5.069629540559579,
2.926951331067786
],
[
1.3325647500000026,
6.7682325619292865,
-1.9462636101382205
],
[
3.9976942500000017,
5.069629540559579,
4.8883290456332364
],
... | [
[
5.330259,
0,
3.263842311488186e-16
],
[
2.5912643333660622e-15,
6.7682325619292865,
-3.9076413247036705
],
[
0,
0,
7.81528135
]
] | [
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.822095 | 0 | 0 | 193 | 193 | [
"Si",
"Ti",
"Zr"
] |
mp-753247 | mp-753247 | LiMnF5 | # generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29252687
_cell_length_b 5.61769465
_cell_length_c 7.13515068
_cell_angle_alpha 73.09705785
_cell_angle_beta 95.00865998
_cell_angle_gamma 65.47881700
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29252687
_cell_length_b 5.61769465
_cell_length_c 7.47651206
_cell_angle_alpha 100.37608936
_cell_angle_beta 108.22337664
_cell_angle_gamma 114.52118300
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.843931036413207,
1.3960487470155931,
0.9168760986414626
],
[
-0.05520891925208039,
3.3707539771224786,
4.122851413072596
],
[
0,
0,
3.56757534
],
[
0,
0,
0
],
[
4.553580304339985,
0.03940239131772531,
4.894271308670744
],
[
3.73... | [
[
5.272317427827758,
0,
-0.46207100092484493
],
[
-2.483595310666632,
4.766802724138072,
-1.6333521673610945
],
[
0,
0,
7.13515068
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.684922 | 1.477 | 0.015322 | 2 | 2 | [
"F",
"Li",
"Mn"
] |
mp-1112500 | mp-1112500 | Cs2TlAuBr6 | # generated using pymatgen
data_Cs2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02141650
_cell_length_b 8.02141650
_cell_length_c 8.02141650
_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_Cs2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34399600
_cell_length_b 11.34399600
_cell_length_c 11.34399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3155834877785533,
1.6373647866118128,
4.01070825
],
[
6.9467504633356585,
4.912094359835438,
12.03212475
],
[
4.631166975557105,
3.2747295732236257,
8.0214165
],
[
0,
0,
0
],
[
3.434422486236417,
4.967181860716205,
5.948594240818501
]... | [
[
6.946750463335659,
0,
4.0107082499999995
],
[
2.315583487778552,
6.549459146447249,
4.0107082499999995
],
[
0,
0,
8.0214165
]
] | [
55,
55,
81,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.298714 | 0 | 0.040755 | 225 | 225 | [
"Au",
"Br",
"Cs",
"Tl"
] |
mp-1181425 | mp-1181425 | Er4Ga12Pd | # generated using pymatgen
data_Er4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46574000
_cell_length_b 7.46574000
_cell_length_c 7.46574000
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Er4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62069400
_cell_length_b 8.62069400
_cell_length_c 8.62069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7596917938665524,
3.0478755919632223,
1.24428999972416
],
[
5.279075381599657,
3.047875591963222,
3.7328699991724807
],
[
4.704846097727244e-17,
8.149032481249242e-17,
3.73287
],
[
-4.440892098500626e-16,
6.095751183926445,
-3.73287
],
[
0.8798... | [
[
7.0387671754662104,
0,
-2.4885800011033594
],
[
-3.5193835877331057,
6.095751183926445,
-2.4885799994483206
],
[
0,
0,
7.46574
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.59166 | 0 | 0 | 229 | 229 | [
"Er",
"Ga",
"Pd"
] |
mp-12059 | mp-12059 | Sm(PRu)2 | # generated using pymatgen
data_Sm(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68245058
_cell_length_b 5.68245058
_cell_length_c 5.68245058
_cell_angle_alpha 138.00024113
_cell_angle_beta 138.00024113
_cell_angle_gamma 60.90262927
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07279400
_cell_length_b 4.07279400
_cell_length_c 9.79722800
_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
],
[
2.035770265703774,
2.3615177535037146,
-0.3790543669592623
],
[
1.2062480160297455,
1.3992620645719631,
3.1424032799636716
],
[
0.5303717962664517,
2.8205848635567587,
1.381674456528182
],
[
2.7116464854670688,
0.9401949545189194... | [
[
3.802283830067377,
0,
-1.4595508335497502
],
[
-0.5602655483338566,
3.7607798180756777,
-1.4595508334458402
],
[
0,
0,
5.68245058
]
] | [
62,
15,
15,
44,
44
] | [
1,
1,
1
] | -1.028785 | 0 | 0 | 139 | 139 | [
"Sm",
"P",
"Ru"
] |
mp-554799 | mp-554799 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24098100
_cell_length_b 5.42487400
_cell_length_c 5.70720404
_cell_angle_alpha 61.62496138
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42487400
_cell_length_b 5.24098100
_cell_length_c 5.70720404
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.37503862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | [
[
2.6204905,
2.386497507558626,
-1.2891641188713971
],
[
0,
0,
0
],
[
1.0106445711349998,
3.498820130856626,
-1.4742168703498353
],
[
3.631135071134999,
3.660672391819251,
3.314061626483139
],
[
2.16331972737,
1.4911313726727802,
2.96755084... | [
[
5.240981,
0,
3.209175303021047e-16
],
[
-2.922616533804808e-16,
4.772995015117252,
-2.5783282377427947
],
[
0,
0,
5.707337112747495
]
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.007495 | 2.3144 | 0 | 14 | 14 | [
"V",
"F"
] |
mp-1215199 | mp-1215199 | ZrUCN | # generated using pymatgen
data_ZrUCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93751036
_cell_length_b 5.93751036
_cell_length_c 5.93751004
_cell_angle_alpha 32.87610211
_cell_angle_beta 32.87610211
_cell_angle_gamma 32.87610774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrUCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36037567
_cell_length_b 3.36037567
_cell_length_c 16.83478186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1711657602650971,
0.715444534172177,
1.9679647035474819
],
[
3.519984745495885,
2.1502966804326955,
5.881905519341917
],
[
4.685540867325955,
2.862314385292415,
1.9313734727621379
],
[
2.3589491942205716,
1.441040512500087,
3.87960551910374
]
] | [
[
3.2230243105634644,
0,
0.9509136488104908
],
[
1.4712337940627807,
2.867639592014786,
0.9509136488104907
],
[
0,
0,
5.93751004
]
] | [
40,
92,
6,
7
] | [
1,
1,
1
] | -1.123834 | 0 | 0.023684 | 160 | 160 | [
"C",
"N",
"U",
"Zr"
] |
mp-1221554 | mp-1221554 | MnSi2Ni | # generated using pymatgen
data_MnSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50264800
_cell_length_b 4.50908900
_cell_length_c 4.51983842
_cell_angle_alpha 89.11973383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50908900
_cell_length_b 4.50264800
_cell_length_c 4.51983842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.88026617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.897818702488,
1.6336259809334097,
2.7292621562717363
],
[
0.646494702488,
2.874930870339597,
1.721303406415792
],
[
1.527626894904,
2.9486863518695716,
4.046634962800678
],
[
3.778950894904,
1.559870499403435,
0.4039305998868513
],
[
2.95524547... | [
[
4.502648,
0,
2.757076730443616e-16
],
[
-2.7606948583426785e-16,
4.508556851273006,
-0.06927285731247189
],
[
0,
0,
4.51983842
]
] | [
25,
25,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.442138 | 0 | 0.006566 | 4 | 4 | [
"Mn",
"Ni",
"Si"
] |
mp-27823 | mp-27823 | SmClO | # generated using pymatgen
data_SmClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01356300
_cell_length_b 4.01356300
_cell_length_c 6.79484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01356300
_cell_length_b 4.01356300
_cell_length_c 6.79484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.228799270281562e-16,
2.0067815,
5.632909436453
],
[
2.0067815,
0,
1.161939563547
],
[
2.0067815,
0,
4.265466459750001
],
[
-1.228799270281562e-16,
2.0067815,
2.5293825402500003
],
[
0,
0,
0
],
[
2.0067815,
2.0067815,
2.... | [
[
4.013563,
0,
2.457598540563124e-16
],
[
-2.457598540563124e-16,
4.013563,
2.457598540563124e-16
],
[
0,
0,
6.794849
]
] | [
62,
62,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.489556 | 4.8783 | 0 | 129 | 129 | [
"Sm",
"Cl",
"O"
] |
mp-752765 | mp-752765 | LiV2(CO3)4 | # generated using pymatgen
data_LiV2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73267858
_cell_length_b 8.14487288
_cell_length_c 6.50557394
_cell_angle_alpha 94.26938316
_cell_angle_beta 67.26528843
_cell_angle_gamma 105.34037887
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiV2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73267858
_cell_length_b 6.50557394
_cell_length_c 8.14487288
_cell_angle_alpha 85.73061684
_cell_angle_beta 105.34037887
_cell_angle_gamma 112.73471157
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6581522528575943,
2.9237427840543018,
7.281266946395366
],
[
2.94099424169171,
5.874826745278116,
0.6190211987355507
],
[
6.0596293190610915,
3.093001402886316,
5.653482399703783
],
[
1.5804633538024713,
3.7815384835688617,
2.074087764197306
],
[
... | [
[
5.528430212748673,
0,
1.5165958869647778
],
[
2.474202289722883,
5.997187358963039,
0.48431301844064933
],
[
0,
0,
8.14487288
]
] | [
3,
23,
23,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.99928 | 1.7717 | 0.078647 | 1 | 1 | [
"C",
"Li",
"O",
"V"
] |
mp-1101269 | mp-1101269 | TmGaO3 | # generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49447824
_cell_length_b 3.49447824
_cell_length_c 11.70390400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000458
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49447824
_cell_length_b 3.49447824
_cell_length_c 11.70390400
_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,
5.851952
],
[
1.7472389990444428,
1.0087689995485518,
8.777928000000001
],
[
3.6072030544211346e-16,
2.0175379990971036,
2.9259760000000017
],
[
1.7472389990444428,
1.0087689995485518,
10.697005434976
],
[
0,
... | [
[
3.4944779980888847,
0,
9.899050512573808e-16
],
[
-1.7472389990444421,
3.0263069986456554,
2.1397507956530384e-16
],
[
0,
0,
11.703904
]
] | [
69,
69,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.182844 | 2.528 | 0.028289 | 194 | 194 | [
"Ga",
"O",
"Tm"
] |
mp-1055940 | mp-1055940 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45834392
_cell_length_b 5.45834392
_cell_length_c 5.45834392
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71926400
_cell_length_b 7.71926400
_cell_length_c 7.71926400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_... | [
[
0,
0,
0
]
] | [
[
4.727064497312336,
0,
2.7291719600000004
],
[
1.5756881657707786,
4.456719148207641,
2.7291719600000004
],
[
0,
0,
5.45834392
]
] | [
55
] | [
1,
1,
1
] | 0.041371 | 0 | 0.041371 | 225 | 225 | [
"Cs"
] |
mp-1188650 | mp-1188650 | Ho(CoB)4 | # generated using pymatgen
data_Ho(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00278000
_cell_length_b 5.00278000
_cell_length_c 6.97422300
_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_Ho(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00278000
_cell_length_b 5.00278000
_cell_length_c 6.97422300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7520849999999997,
1.250695,
1.7435557500000003
],
[
1.2506949999999997,
3.7520849999999997,
5.230667250000001
],
[
0.01955586701999977,
3.7520849999999997,
0.7863785143650002
],
[
2.4818341329799996,
3.7520849999999997,
0.7863785143650004
],
[
... | [
[
5.00278,
0,
3.0633192569191975e-16
],
[
-3.0633192569191975e-16,
5.00278,
3.0633192569191975e-16
],
[
0,
0,
6.974223
]
] | [
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.511694 | 0 | 0 | 137 | 137 | [
"B",
"Co",
"Ho"
] |
mp-861618 | mp-861618 | BaBiBS4 | # generated using pymatgen
data_BaBiBS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21798467
_cell_length_b 8.21798467
_cell_length_c 7.73514987
_cell_angle_alpha 80.20841965
_cell_angle_beta 80.20841965
_cell_angle_gamma 44.90099967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBiBS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19028399
_cell_length_b 6.27665200
_cell_length_c 7.73514987
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.60347202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6779160967974807,
5.2366953409409955,
1.640641864106022
],
[
4.579470274782177,
2.366370658645212,
2.8649069794679973
],
[
3.0264344444830154,
1.968798734460849,
-0.8936342495753292
],
[
2.2309519270966436,
5.6342672651253585,
5.399183093149348
],
... | [
[
5.800943310229612,
0,
-2.3969599536929733
],
[
-0.5435569386499537,
7.603065999586208,
-1.3154758727330087
],
[
0,
0,
8.21798467
]
] | [
56,
56,
83,
83,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.220684 | 1.94 | 0.005593 | 12 | 12 | [
"B",
"Ba",
"Bi",
"S"
] |
mp-753807 | mp-753807 | ZnNi9O10 | # generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19347400
_cell_length_b 5.99482744
_cell_length_c 6.71378981
_cell_angle_alpha 102.91345663
_cell_angle_beta 97.48037993
_cell_angle_gamma 106.77088247
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19347400
_cell_length_b 5.99482744
_cell_length_c 6.71378981
_cell_angle_alpha 102.91345663
_cell_angle_beta 97.48037993
_cell_angle_gamma 106.77088247
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.9602686050613307,
2.759286488897358,
-0.6698591547230612
],
[
0.5257372729250609,
4.41191146426563,
4.025294493180264
],
[
1.4844127503135567,
1.656670089360996,
4.692107986112424
],
[
0.2620411649139281,
2.211203895034698,
... | [
[
5.149274939299648,
0,
-0.676121134247854
],
[
-1.9205372101226614,
5.518572977794716,
-1.3397183094461225
],
[
0,
0,
6.71378981
]
] | [
30,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.228247 | 2.0776 | 0.04712 | 2 | 2 | [
"Ni",
"O",
"Zn"
] |
mp-760417 | mp-760417 | Rb4I2O | # generated using pymatgen
data_Rb4I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11079707
_cell_length_b 10.11079707
_cell_length_c 10.11079707
_cell_angle_alpha 147.51818402
_cell_angle_beta 147.51818402
_cell_angle_gamma 46.59713406
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb4I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65550800
_cell_length_b 5.65550800
_cell_length_c 18.57265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7149103476186087,
1.2645598186779944e-17,
-0.7908568070096869
],
[
0.728991727109069,
0.7937141352559023,
2.5025354350530185
],
[
4.240073799243425,
4.616522223556295,
4.444834407363776
],
[
-0.23037758444236164,
2.705118179406099,
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... | [
[
5.429820695237217,
0,
-1.5817136140193737
],
[
-0.4607551688847233,
5.410236358812198,
-1.5817136135638323
],
[
0,
0,
10.11079707
]
] | [
37,
37,
37,
37,
53,
53,
8
] | [
1,
1,
1
] | -1.49793 | 0.9202 | 0 | 139 | 139 | [
"Rb",
"I",
"O"
] |
mp-1114081 | mp-1114081 | Rb2GaHgF6 | # generated using pymatgen
data_Rb2GaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37980447
_cell_length_b 6.37980447
_cell_length_c 6.37980447
_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_Rb2GaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02240601
_cell_length_b 9.02240601
_cell_length_c 9.02240601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.5250727421975165,
3.906816402556818,
9.569706705
],
[
1.8416909140658408,
1.302272134185605,
3.189902235000002
],
[
0,
0,
0
],
[
3.6833818281316772,
2.6045442683712117,
6.379804470000002
],
[
1.5809148473977725,
1.1178756090734612,
6.37... | [
[
5.525072742197517,
0,
3.1899022349999995
],
[
1.8416909140658377,
5.209088536742424,
3.189902235000001
],
[
0,
0,
6.37980447
]
] | [
37,
37,
31,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.625665 | 0 | 0.073603 | 225 | 225 | [
"F",
"Ga",
"Hg",
"Rb"
] |
mp-1001016 | mp-1001016 | Sc2ZnSe4 | # generated using pymatgen
data_Sc2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82759711
_cell_length_b 7.82759711
_cell_length_c 7.82759711
_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_Sc2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06989399
_cell_length_b 11.06989399
_cell_length_c 11.06989399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3894489739248272,
2.3967023539480317,
9.784496387499999
],
[
3.389448973924827,
2.396702353948031,
5.870697832499999
],
[
4.519265298566435,
5.592305492545407,
7.827597109999998
],
[
6.778897947849654,
2.3967023539480317,
7.827597109999998
],
[
... | [
[
6.778897947849655,
0,
3.913798554999999
],
[
2.259632649283217,
6.391206277194749,
3.9137985549999987
],
[
0,
0,
7.827597109999999
]
] | [
21,
21,
21,
21,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.673913 | 0.1396 | 0.018996 | 227 | 227 | [
"Sc",
"Se",
"Zn"
] |
mp-1222503 | mp-1222503 | LiEu(WO4)2 | # generated using pymatgen
data_LiEu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32080800
_cell_length_b 5.32080800
_cell_length_c 6.79161385
_cell_angle_alpha 66.93848956
_cell_angle_beta 66.93848956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiEu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32080800
_cell_length_b 5.32080800
_cell_length_c 11.30849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7290464294926817,
3.009065045435064,
1.967317077028444
],
[
0.2791899667057177,
1.805439027261038,
0.6557726204295712
],
[
1.7249282313934822,
0.6018130090870127,
4.051578761169326
],
[
2.2833081648049167,
4.212691063609089,
-1.4284890637113108
],
... | [
[
4.895594727474728,
0,
-2.0842624684011484
],
[
-0.8873583312763287,
4.814504072696102,
-2.084260899880615
],
[
0,
0,
6.791613065739778
]
] | [
3,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.404682 | 0 | 0.066592 | 82 | 82 | [
"Eu",
"Li",
"O",
"W"
] |
mp-753088 | mp-753088 | Ce5Gd2O13 | # generated using pymatgen
data_Ce5Gd2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417329
_cell_length_b 3.84417329
_cell_length_c 22.41177955
_cell_angle_alpha 94.91986378
_cell_angle_beta 94.91986378
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce5Gd2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417329
_cell_length_b 3.84417329
_cell_length_c 66.90484107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4540998524030546,
1.4238743127137388,
16.313865448822597
],
[
4.908595131751138,
2.847978053039818,
10.211357605848926
],
[
0.8154162072517933,
0.4731063369485111,
12.938951358355764
],
[
3.2710633824832214,
1.897878409884451,
6.823061745801669
],
... | [
[
3.830009907351479,
0,
0.3296852940895937
],
[
1.9008153829215872,
3.325037860003874,
0.3296852940895937
],
[
0,
0,
22.41177955
]
] | [
58,
58,
58,
58,
58,
64,
64,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.885702 | 1.2624 | 0.034498 | 160 | 160 | [
"Ce",
"Gd",
"O"
] |
mp-865988 | mp-865988 | LuCdHg2 | # generated using pymatgen
data_LuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05916234
_cell_length_b 5.05916234
_cell_length_c 5.05916234
_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_LuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15473600
_cell_length_b 7.15473600
_cell_length_c 7.15473600
_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
],
[
2.920908738873016,
2.065394376484156,
5.059162339999999
],
[
4.381363108309524,
3.0980915647262344,
7.58874351
],
[
1.4604543694365077,
1.0326971882420768,
2.5295811699999997
]
] | [
[
4.381363108309524,
0,
2.52958117
],
[
1.4604543694365082,
4.1307887529683125,
2.52958117
],
[
0,
0,
5.059162339999999
]
] | [
71,
48,
80,
80
] | [
1,
1,
1
] | -0.308 | 0 | 0 | 225 | 225 | [
"Cd",
"Hg",
"Lu"
] |
mp-850190 | mp-850190 | Li4Ti(TeO4)3 | # generated using pymatgen
data_Li4Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81761100
_cell_length_b 5.06557500
_cell_length_c 5.21258170
_cell_angle_alpha 86.27492922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06557500
_cell_length_b 8.81761100
_cell_length_c 5.21258170
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.72507078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.33865599976755045,
5.201569003002492,
6.136466476063
],
[
2.5327875,
2.0844495454489744e-17,
7.654770914153
],
[
-0.16932799988377523,
2.600784501501246,
2.6763212907200002
],
[
2.3634595001162246,
2.6007845015012454,
1.5080936445520008
],
[
-... | [
[
5.065575,
0,
3.1017701047954267e-16
],
[
-0.33865599976755045,
5.201569003002492,
3.1917857470995345e-16
],
[
0,
0,
8.817611
]
] | [
3,
3,
3,
3,
22,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.085946 | 1.6475 | 0.029828 | 3 | 3 | [
"Li",
"O",
"Te",
"Ti"
] |
mp-867372 | mp-867372 | ThCdAg2 | # generated using pymatgen
data_ThCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07481769
_cell_length_b 5.07481769
_cell_length_c 5.07481769
_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_ThCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17687600
_cell_length_b 7.17687600
_cell_length_c 7.17687600
_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
],
[
2.9299473594097747,
2.0717856463582702,
5.07481769
],
[
4.394921039114662,
3.1076784695374053,
7.6122265350000005
],
[
1.4649736797048891,
1.0358928231791347,
2.5374088450000003
]
] | [
[
4.394921039114662,
0,
2.5374088450000003
],
[
1.4649736797048873,
4.1435712927165405,
2.5374088450000003
],
[
0,
0,
5.07481769
]
] | [
90,
48,
47,
47
] | [
1,
1,
1
] | -0.158782 | 0 | 0 | 225 | 225 | [
"Th",
"Cd",
"Ag"
] |
mp-1225556 | mp-1225556 | Er2Fe3Cu | # generated using pymatgen
data_Er2Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16736980
_cell_length_b 5.16736980
_cell_length_c 5.16736978
_cell_angle_alpha 58.51599571
_cell_angle_beta 58.51599571
_cell_angle_gamma 58.51599678
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05103196
_cell_length_b 5.05103196
_cell_length_c 12.79752414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7260410607718106,
0.5077680894240897,
3.8713545462589156
],
[
5.192466359539184,
3.6314319743559573,
6.233328459346849
],
[
0.755923396111042,
2.0696000318900234,
1.2343283064014408
],
[
2.203330314044455,
3.938165660402706e-17,
1.2343283064014408
],... | [
[
4.40666062808891,
0,
2.4686566128028815
],
[
1.511846792222084,
4.139200063780047,
2.4686566128028815
],
[
0,
0,
5.16736978
]
] | [
68,
68,
26,
26,
26,
29
] | [
1,
1,
1
] | -0.093396 | 0 | 0.068077 | 166 | 166 | [
"Cu",
"Er",
"Fe"
] |
mp-510086 | mp-510086 | Ca2InN | # generated using pymatgen
data_Ca2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33736409
_cell_length_b 10.33736409
_cell_length_c 5.00300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.42814033
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51403200
_cell_length_b 20.37390401
_cell_length_c 5.00300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7581365246358176,
3.7522552499999997,
4.395577721446129
],
[
2.704765141349432,
1.25075175,
5.344515110808506
],
[
1.3118371865185283,
3.7522552499999997,
7.605862696030034
],
[
2.1510644794667204,
1.25075175,
2.1342301362246006
],
[
0.13459606... | [
[
3.462901665985247,
0,
-0.5972712577453657
],
[
1.9154356000712422e-15,
5.003007,
3.063458254330901e-16
],
[
0,
0,
10.33736409
]
] | [
20,
20,
20,
20,
49,
49,
7,
7
] | [
1,
1,
1
] | -0.772352 | 0 | 0 | 63 | 63 | [
"Ca",
"In",
"N"
] |
mp-12374 | mp-12374 | CeSnRh | # generated using pymatgen
data_CeSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49601216
_cell_length_b 7.49601216
_cell_length_c 4.08192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000138
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49601216
_cell_length_b 7.49601216
_cell_length_c 4.08192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4854060572061034e-15,
6.491736867364296,
-0.6459611955188262
],
[
4.081929000000001,
2.6864495008738976,
-1.5510222993574825
],
[
4.0819290000000015,
3.805287366490399,
2.1969838075903363
],
[
2.0409645000000016,
4.850833522874358,
4.695382197664404
... | [
[
4.081929,
0,
2.499460642098378e-16
],
[
2.4854060572061034e-15,
6.491736867364296,
-3.7480059236429866
],
[
0,
0,
7.49601216
]
] | [
58,
58,
58,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.884961 | 0 | 0 | 189 | 189 | [
"Ce",
"Rh",
"Sn"
] |
mp-861850 | mp-861850 | Li3CuNi3O8 | # generated using pymatgen
data_Li3CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72036300
_cell_length_b 5.76699130
_cell_length_c 5.83804977
_cell_angle_alpha 91.96484896
_cell_angle_beta 118.70171548
_cell_angle_gamma 118.40318876
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72036300
_cell_length_b 5.76699130
_cell_length_c 5.83804977
_cell_angle_alpha 91.96484896
_cell_angle_beta 118.70171548
_cell_angle_gamma 118.40318876
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8908906771383833,
2.3848028047159415,
1.446558829856504
],
[
2.508756104659425,
0,
1.545423407031839
],
[
0,
0,
2.919024885
],
[
0,
0,
0
],
[
2.508756104659425,
0,
-1.373601477968161
],
[
0.8908906771383833,
2.38480280471594... | [
[
5.01751220931885,
0,
-2.747202955936322
],
[
-3.2357308550420836,
4.769605609431883,
-0.1977291543506698
],
[
0,
0,
5.83804977
]
] | [
3,
3,
3,
29,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.320778 | 0 | 0.03622 | 2 | 2 | [
"Cu",
"Li",
"Ni",
"O"
] |
mp-717 | mp-717 | B2O3 | # generated using pymatgen
data_B2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57793345
_cell_length_b 4.57793345
_cell_length_c 4.16952700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.67071269
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_B2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66960400
_cell_length_b 7.87557599
_cell_length_c 4.16952700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2... | [
[
1.8031911721629998,
3.3079359958922194,
0.44695005492270806
],
[
3.8879546721630005,
0.7087039929030073,
1.9346050412775693
],
[
3.8879546721630005,
2.0374245677564233,
-0.30636440066659404
],
[
1.8031911721629998,
1.9792154210388035,
2.687919496866871
... | [
[
4.169527,
0,
2.5530989472542332e-16
],
[
-2.4594826528026675e-16,
4.016639988795227,
-2.196378353799723
],
[
0,
0,
4.57793345
]
] | [
5,
5,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772405 | 8.3669 | 0.025651 | 36 | 36 | [
"B",
"O"
] |
mp-15214 | mp-15214 | K2NbAgS4 | # generated using pymatgen
data_K2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38617315
_cell_length_b 11.93209941
_cell_length_c 7.38939590
_cell_angle_alpha 84.21042910
_cell_angle_beta 62.47733720
_cell_angle_gamma 33.31223370
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96465200
_cell_length_b 13.52167200
_cell_length_c 23.10677200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.816945260906181,
3.3804179999391417,
3.4217338654673877
],
[
4.7337340446635885,
0,
5.525943172635964
],
[
4.73373404559797,
3.3804179999391417,
11.491992884872337
],
[
1.0416056076541058,
0,
7.896969908849876
],
[
5.775339653252075,
3.3804... | [
[
5.775339652317693,
0,
1.490813662933493
],
[
2.887669828027611,
6.760835999878283,
0.745406837387137
],
[
0,
0,
11.93209941855235
]
] | [
19,
19,
19,
19,
41,
41,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.247628 | 2.1502 | 0 | 70 | 70 | [
"Ag",
"K",
"Nb",
"S"
] |
mp-1520907 | mp-1520907 | KEuDyWO6 | # generated using pymatgen
data_KEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91887415
_cell_length_b 5.91887415
_cell_length_c 5.91887415
_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_KEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37055210
_cell_length_b 8.37055210
_cell_length_c 8.37055210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7086317919010083,
1.2081851266041237,
2.9594370749999994
],
[
5.125895375703027,
3.624555379812374,
8.878311225
],
[
0,
0,
0
],
[
3.4172635838020184,
2.4163702532082487,
5.918874149999999
],
[
2.619822640927436,
3.5441220498130717,
4.53... | [
[
5.125895375703025,
0,
2.959437075
],
[
1.7086317919010097,
4.832740506416499,
2.959437075
],
[
0,
0,
5.918874149999999
]
] | [
19,
63,
66,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.921338 | 0.3304 | 0.003877 | 216 | 216 | [
"Dy",
"Eu",
"K",
"O",
"W"
] |
mp-862942 | mp-862942 | NaPmAu2 | # generated using pymatgen
data_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08779593
_cell_length_b 5.08779593
_cell_length_c 5.08779593
_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_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19523001
_cell_length_b 7.19523001
_cell_length_c 7.19523001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.937440349767382,
2.0770839906515,
5.08779593
],
[
0,
0,
0
],
[
1.4687201748836909,
1.0385419953257498,
2.543897965
],
[
4.406160524651073,
3.1156259859772493,
7.631693895
]
] | [
[
4.406160524651073,
0,
2.543897965
],
[
1.468720174883691,
4.154167981302999,
2.543897965
],
[
0,
0,
5.0877959299999995
]
] | [
11,
61,
79,
79
] | [
1,
1,
1
] | -0.595275 | 0 | 0 | 225 | 225 | [
"Na",
"Pm",
"Au"
] |
mp-2662 | mp-2662 | MnP | # generated using pymatgen
data_MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15394100
_cell_length_b 5.19101000
_cell_length_c 5.84953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP... | # generated using pymatgen
data_MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15394100
_cell_length_b 5.19101000
_cell_length_c 5.84953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP... | [
[
0.7884852499999999,
2.618345444,
4.070882353356001
],
[
2.36545575,
2.572664556,
1.778649646644
],
[
0.78848525,
0.022840444,
4.703415646644
],
[
2.3654557499999997,
5.1681695560000005,
1.1461163533560004
],
[
0.7884852499999998,
3.5648119152... | [
[
3.153941,
0,
1.931231875174801e-16
],
[
-3.178576890420951e-16,
5.19101,
3.178576890420951e-16
],
[
0,
0,
5.849532
]
] | [
25,
25,
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.616329 | 0 | 0 | 62 | 62 | [
"Mn",
"P"
] |
mp-19432 | mp-19432 | KNaV2O6 | # generated using pymatgen
data_KNaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47269925
_cell_length_b 7.47269925
_cell_length_c 5.93297937
_cell_angle_alpha 79.28910732
_cell_angle_beta 79.28910732
_cell_angle_gamma 87.03322198
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83802600
_cell_length_b 10.29087600
_cell_length_c 5.93297937
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.84990445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.637637276470245,
1.4538566751946955,
6.896420232897779
],
[
2.532271324163248,
5.887481939279849,
2.065707338011734
],
[
5.169106457578991,
4.364925017330901,
4.086627169491673
],
[
2.0008021430545013,
2.976413597143644,
4.875500401417839
],
[
... | [
[
5.8296119249416885,
0,
1.102664504472351
],
[
1.3402966756918036,
7.3413386144745445,
0.3867638164371622
],
[
0,
0,
7.47269925
]
] | [
19,
19,
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.408907 | 3.2464 | 0 | 15 | 15 | [
"K",
"Na",
"O",
"V"
] |
mp-559653 | mp-559653 | SrCa(CO3)2 | # generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31334800
_cell_length_b 6.47241100
_cell_length_c 7.44243100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31334800
_cell_length_b 6.47241100
_cell_length_c 7.44243100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.4308673343791106e-17,
0.7236155498,
1.887750295857
],
[
-3.5201219735201484e-16,
5.7487954502,
5.608965795857
],
[
2.656674,
3.100977416977,
4.096485198313
],
[
2.656674,
3.3714335830230002,
0.3752696983130004
],
[
2.6566739999999998,
6.23... | [
[
5.313348,
0,
3.2534873104779955e-16
],
[
-3.96320870695806e-16,
6.472411,
3.96320870695806e-16
],
[
0,
0,
7.442431
]
] | [
38,
38,
20,
20,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68528 | 4.8057 | 0.009107 | 26 | 26 | [
"C",
"Ca",
"O",
"Sr"
] |
mp-4079 | mp-4079 | Sc3AlC | # generated using pymatgen
data_Sc3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216400
_cell_length_b 4.51216400
_cell_length_c 4.51216400
_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_Sc3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216400
_cell_length_b 4.51216400
_cell_length_c 4.51216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3814517999569796e-16,
2.256082,
2.256082
],
[
2.256082,
2.256082,
2.7629035999139593e-16
],
[
2.256082,
0,
2.256082
],
[
0,
0,
0
],
[
2.256082,
2.256082,
2.2560820000000006
]
] | [
[
4.512164,
0,
2.7629035999139593e-16
],
[
-2.7629035999139593e-16,
4.512164,
2.7629035999139593e-16
],
[
0,
0,
4.512164
]
] | [
21,
21,
21,
13,
6
] | [
1,
1,
1
] | -0.594601 | 0 | 0 | 221 | 221 | [
"Sc",
"Al",
"C"
] |
mp-1185243 | mp-1185243 | LiYb2Al | # generated using pymatgen
data_LiYb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35016224
_cell_length_b 5.35016224
_cell_length_c 5.35016224
_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_LiYb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56627200
_cell_length_b 7.56627200
_cell_length_c 7.56627200
_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
],
[
4.633376414208258,
3.2762918822764684,
8.02524336
],
[
1.5444588047360863,
1.0920972940921565,
2.67508112
],
[
3.088917609472172,
2.184194588184312,
5.3501622399999995
]
] | [
[
4.633376414208257,
0,
2.6750811199999998
],
[
1.544458804736087,
4.368389176368624,
2.6750811199999998
],
[
0,
0,
5.35016224
]
] | [
3,
70,
70,
13
] | [
1,
1,
1
] | -0.09541 | 0 | 0.033423 | 225 | 225 | [
"Al",
"Li",
"Yb"
] |
mp-19407 | mp-19407 | MnWO4 | # generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88539091
_cell_length_b 5.11810721
_cell_length_c 5.85340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.63352532
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88539091
_cell_length_b 5.85340800
_cell_length_c 5.11810721
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.63352532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.4062205819867297,
1.2790068107537738,
3.942750267456
],
[
2.333270835960189,
3.8370204322613213,
1.9106811461760003
],
[
-0.03647487301327042,
1.2790068107537738,
1.00696177824
],
[
-0.10942461903981125,
3.8370204322613213,
4.846440368352
],
[
... | [
[
4.88539091,
0,
2.9914391702575374e-16
],
[
-0.14589949205308167,
5.116027243015095,
3.133936806209745e-16
],
[
0,
0,
5.853408
]
] | [
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.216563 | 1.5844 | 0 | 13 | 13 | [
"Mn",
"W",
"O"
] |
mp-861937 | mp-861937 | Ba2AsAu | # generated using pymatgen
data_Ba2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70419081
_cell_length_b 5.70419081
_cell_length_c 5.70419081
_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_Ba2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06694401
_cell_length_b 8.06694401
_cell_length_c 8.06694401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6466580498312449,
1.164363073331089,
2.852095404999999
],
[
4.939974149493734,
3.493089219993267,
8.556286215
],
[
3.2933160996624897,
2.328726146662178,
5.704190809999999
],
[
0,
0,
0
]
] | [
[
4.939974149493734,
0,
2.8520954050000005
],
[
1.6466580498312449,
4.657452293324356,
2.8520954050000005
],
[
0,
0,
5.70419081
]
] | [
56,
56,
33,
79
] | [
1,
1,
1
] | -0.9489 | 0.61 | 0 | 225 | 225 | [
"Ba",
"As",
"Au"
] |
mp-1105457 | mp-1105457 | TlCuCl3 | # generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16750675
_cell_length_b 9.20521292
_cell_length_c 14.18037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.24650216
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16750675
_cell_length_b 14.18037100
_cell_length_c 9.20521292
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.24650216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.5313852646676996,
8.576324916227945,
9.467893387796
],
[
2.242709181738887,
5.0112812718365785,
2.3777078877960003
],
[
3.061436792715158,
0.4820792091484039,
4.712477612204
],
[
0.28734234630857136,
4.04712285353977,
11.802663112204
],
[
2.57... | [
[
4.16750675,
0,
2.5518619009062445e-16
],
[
-1.637455221952542,
9.058404125376349,
5.63656726897393e-16
],
[
0,
0,
14.180371
]
] | [
81,
81,
81,
81,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.080786 | 0.4137 | 0 | 14 | 14 | [
"Cl",
"Cu",
"Tl"
] |
mp-3734 | mp-3734 | NdSi2Ni | # generated using pymatgen
data_NdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47092999
_cell_length_b 8.47092999
_cell_length_c 4.06844000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.67013695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14591000
_cell_length_b 16.42674800
_cell_length_c 4.06844000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0513300000000005,
3.5914669998132664,
5.759027573352011
],
[
1.01711,
0.42838789660108456,
1.697340276161249
],
[
3.05133,
1.0049396049742094,
3.9817288960912776
],
[
1.0171100000000004,
3.0149152914401416,
3.4746389534219815
],
[
1.01711000000... | [
[
4.06844,
0,
2.491201011761529e-16
],
[
6.464419707337447e-16,
4.019854896414351,
-1.014562140486741
],
[
0,
0,
8.47092999
]
] | [
60,
60,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.823917 | 0 | 0 | 63 | 63 | [
"Nd",
"Ni",
"Si"
] |
mp-31348 | mp-31348 | Sc2In | # generated using pymatgen
data_Sc2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05846148
_cell_length_b 5.05846148
_cell_length_c 6.29980300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05846148
_cell_length_b 5.05846148
_cell_length_c 6.29980300
_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,
3.1499015
],
[
2.529230998047833,
1.4602519989203442,
1.574950750000001
],
[
-6.312899090919538e-16,
2.9205039978406893,
4.7248522500000005
],
[
2.529230998047833,
1.4602519989203442,
4.7248522500000005
],
[
-6.... | [
[
5.058461996095665,
0,
1.4329456600577016e-15
],
[
-2.5292309980478325,
4.380755996761033,
3.0974143300460915e-16
],
[
0,
0,
6.299803
]
] | [
21,
21,
21,
21,
49,
49
] | [
1,
1,
1
] | -0.374341 | 0 | 0 | 194 | 194 | [
"Sc",
"In"
] |
mp-776083 | mp-776083 | HfSnO3 | # generated using pymatgen
data_HfSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45647790
_cell_length_b 7.45647790
_cell_length_c 7.45647792
_cell_angle_alpha 42.87209825
_cell_angle_beta 42.87209825
_cell_angle_gamma 42.87209609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45012613
_cell_length_b 5.45012613
_cell_length_c 20.28003794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4041617256925463,
1.531049565733092,
1.333123976242944
],
[
4.814502628071915,
3.066034235199783,
10.106987627620716
],
[
0.7866972599376048,
0.5009947897094656,
5.452775041902585
],
[
6.431967093826858,
4.096089011223409,
5.987336561961072
],
[
... | [
[
5.073119550635015,
0,
1.9918168419318287
],
[
2.145544803129446,
4.597083800932874,
1.9918168419318287
],
[
0,
0,
7.45647792
]
] | [
72,
72,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.995081 | 2.3785 | 0.068687 | 148 | 148 | [
"Hf",
"Sn",
"O"
] |
mp-1190092 | mp-1190092 | Ta3VS6 | # generated using pymatgen
data_Ta3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77776229
_cell_length_b 5.77776229
_cell_length_c 12.25022400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77776229
_cell_length_b 5.77776229
_cell_length_c 12.25022400
_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,
6.125112
],
[
0,
0,
0
],
[
2.8888810017774107,
1.6678963342857833,
0.02865327393600096
],
[
-4.11196631641719e-17,
3.3357926685715675,
12.221570726064
],
[
-4.11196631641719e-17,
3.3357926685715675,
6.153765273936
],
[
2.888... | [
[
5.7777620035548205,
0,
1.636706768624618e-15
],
[
-2.8888810017774107,
5.003689002857351,
3.5378590473413906e-16
],
[
0,
0,
12.250224
]
] | [
73,
73,
73,
73,
73,
73,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.441339 | 0 | 0 | 182 | 182 | [
"S",
"Ta",
"V"
] |
mp-1186945 | mp-1186945 | Sc2CuNi | # generated using pymatgen
data_Sc2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52952805
_cell_length_b 4.52952805
_cell_length_c 4.52952805
_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_Sc2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40572000
_cell_length_b 6.40572000
_cell_length_c 6.40572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9226863584541904,
2.773758124530923,
6.794292074999999
],
[
1.3075621194847302,
0.9245860415103079,
2.264764024999999
],
[
2.6151242389694596,
1.8491720830206158,
4.529528049999999
],
[
0,
0,
0
]
] | [
[
3.9226863584541904,
0,
2.2647640250000003
],
[
1.3075621194847302,
3.6983441660412297,
2.2647640250000003
],
[
0,
0,
4.529528049999999
]
] | [
21,
21,
29,
28
] | [
1,
1,
1
] | -0.390366 | 0 | 0.003606 | 225 | 225 | [
"Cu",
"Ni",
"Sc"
] |
mp-1229109 | mp-1229109 | Cs2OsBrClF4 | # generated using pymatgen
data_Cs2OsBrClF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74748685
_cell_length_b 6.74748685
_cell_length_c 6.74748685
_cell_angle_alpha 114.71744643
_cell_angle_beta 114.71744643
_cell_angle_gamma 99.42245576
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs2OsBrClF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27888600
_cell_length_b 7.27888600
_cell_length_c 8.72639400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.3586160031241416,
4.184750040680673,
-0.5598631865770065
],
[
2.165854010967166,
1.3899381887145887,
3.3662045931713713
],
[
-3.6135109505898595,
5.588131274403218,
5.64133150271973
],
[
5.09221546249077,
1.603786012379626,
-1.2023646654479823
],
[... | [
[
6.129288149863442,
0,
-2.821419070397454
],
[
-3.6144760156860483,
5.589623703932169,
-1.1046487094967545
],
[
0,
0,
6.74748685
]
] | [
55,
55,
76,
35,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.178167 | 0 | 0 | 107 | 107 | [
"Br",
"Cl",
"Cs",
"F",
"Os"
] |
mp-1277926 | mp-1277926 | La2MgFeO6 | # generated using pymatgen
data_La2MgFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110774
_cell_length_b 7.81460909
_cell_length_c 5.71406361
_cell_angle_alpha 91.30342926
_cell_angle_beta 92.21002842
_cell_angle_gamma 90.24795503
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MgFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46508597
_cell_length_b 5.53110774
_cell_length_c 5.66583412
_cell_angle_alpha 59.69707645
_cell_angle_beta 61.74336035
_cell_angle_gamma 61.13244934
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.75652466966796,
0.03726956871833927,
1.93004486754938
],
[
5.414306837402561,
2.892110540906395,
5.7566914509120455
],
[
2.552744816726041,
5.67128212989177,
5.730178322227439
],
[
-0.10360285207976652,
2.815818951701218,
1.9041337130290454
],
[
... | [
[
5.531055945693146,
0,
-0.023936522312307286
],
[
-0.22091433616949843,
5.7083119495082295,
-0.1299787763543479
],
[
0,
0,
7.81460909
]
] | [
57,
57,
57,
57,
12,
12,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.004565 | 0.6817 | 0.001108 | 2 | 2 | [
"Fe",
"La",
"Mg",
"O"
] |
mp-1226309 | mp-1226309 | CrCuS4 | # generated using pymatgen
data_CrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75666500
_cell_length_b 5.74293200
_cell_length_c 5.79282579
_cell_angle_alpha 89.85408062
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74293200
_cell_length_b 5.75666500
_cell_length_c 5.79282579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14591938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.871456687760553,
5.756665,
2.903725860964097
],
[
-1.7624703415033995e-16,
2.8783325,
2.896412895
],
[
0,
0,
0
],
[
2.8714566877605536,
2.8783325,
5.800138755964097
],
[
5.156441318699516,
2.309303434745,
5.164518507407054
],
[
... | [
[
5.742913375521107,
0,
0.01462593192819326
],
[
-3.524940683006799e-16,
5.756665,
3.524940683006799e-16
],
[
0,
0,
5.79282579
]
] | [
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.645655 | 0 | 0.005592 | 14 | 14 | [
"Cr",
"Cu",
"S"
] |
mp-1215905 | mp-1215905 | YCuGe | # generated using pymatgen
data_YCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22762642
_cell_length_b 4.22762642
_cell_length_c 3.73077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22762642
_cell_length_b 4.22762642
_cell_length_c 3.73077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.730770000000001,
2.4408210895369105,
2.807364109900511e-7
],
[
1.8653850000000005,
1.2204105447684557,
2.113813350368205
],
[
1.865385,
0,
1.1422188847137427e-16
]
] | [
[
3.73077,
0,
2.2844377694274854e-16
],
[
1.4017276834622681e-15,
3.6612316343053655,
-2.113812788895383
],
[
0,
0,
4.22762642
]
] | [
39,
29,
32
] | [
1,
1,
1
] | -0.651988 | 0 | 0 | 187 | 187 | [
"Cu",
"Ge",
"Y"
] |
mp-1187633 | mp-1187633 | YbMg | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80958100
_cell_length_b 5.67848100
_cell_length_c 5.70969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80958100
_cell_length_b 5.67848100
_cell_length_c 5.70969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
-2.607800092750898e-16,
4.25886075,
4.22568743246
],
[
-8.692666975836326e-17,
1.41962025,
1.4840065675399998
],
[
1.9047904999999998,
4.25886075,
1.3530090580980003
],
[
1.9047905,
1.41962025,
4.3566849419019995
]
] | [
[
3.809581,
0,
2.3326955888712865e-16
],
[
-3.4770667903345305e-16,
5.678481,
3.4770667903345305e-16
],
[
0,
0,
5.709694
]
] | [
70,
70,
12,
12
] | [
1,
1,
1
] | -0.053889 | 0 | 0.009481 | 51 | 51 | [
"Mg",
"Yb"
] |
mp-21340 | mp-21340 | HfGePt | # generated using pymatgen
data_HfGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99441300
_cell_length_b 6.65993300
_cell_length_c 7.72627200
_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_HfGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99441300
_cell_length_b 6.65993300
_cell_length_c 7.72627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9958097500000003,
3.1325727458129995,
2.445318730368
],
[
0.99860325,
0.19739375418699998,
6.308454730368
],
[
2.99580975,
6.462539245813,
1.4178172696320006
],
[
0.9986032499999998,
3.5273602541869997,
5.280953269632
],
[
0.9986032499999999,
... | [
[
3.994413,
0,
2.4458725474612883e-16
],
[
-4.0780328154929145e-16,
6.659933,
4.0780328154929145e-16
],
[
0,
0,
7.726272
]
] | [
72,
72,
72,
72,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.902559 | 0 | 0 | 62 | 62 | [
"Hf",
"Ge",
"Pt"
] |
mp-18780 | mp-18780 | K2WO4 | # generated using pymatgen
data_K2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04594933
_cell_length_b 7.04594933
_cell_length_c 7.69784408
_cell_angle_alpha 66.75273779
_cell_angle_beta 66.75273779
_cell_angle_gamma 53.02471305
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.60996800
_cell_length_b 6.29049400
_cell_length_c 7.69784408
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.17314917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.816333203257001e-17,
5.577960439497681,
3.163504006744328
],
[
3.1452470012066343,
0.08054313994985544,
1.753304204427744
],
[
3.1452470012066347,
3.8911039374285754,
0.025474662972621485
],
[
-6.945649545333216e-16,
1.7673996420189602,
4.891333548199... | [
[
6.2904940024132685,
0,
3.851816672555516e-16
],
[
-3.1452470012066343,
5.658503579447538,
-2.78103586882793
],
[
0,
0,
7.69784408
]
] | [
19,
19,
19,
19,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.262349 | 4.5137 | 0 | 12 | 12 | [
"K",
"O",
"W"
] |
mp-1542973 | mp-1542973 | ZnCoF6 | # generated using pymatgen
data_ZnCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43062893
_cell_length_b 5.43062893
_cell_length_c 5.43062926
_cell_angle_alpha 58.30649934
_cell_angle_beta 58.30649934
_cell_angle_gamma 58.30650211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29103197
_cell_length_b 5.29103197
_cell_length_c 13.46998621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.106131257539828,
2.1690194332879624,
5.292826477152426
],
[
0,
0,
0
],
[
5.001226368101103,
2.916008035918004,
5.225144494043677
],
[
2.4523624282530405,
3.690881552382394,
4.105189821337477
],
[
2.72793312565808,
3.3069520985738254,
6.... | [
[
4.620763097569372,
0,
2.577511847152426
],
[
1.5914994175102835,
4.338038866575924,
2.577511847152426
],
[
0,
0,
5.43062926
]
] | [
30,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.107128 | 0.7153 | 0 | 148 | 148 | [
"Co",
"F",
"Zn"
] |
mp-1185254 | mp-1185254 | LiYb2In | # generated using pymatgen
data_LiYb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42607864
_cell_length_b 5.42607864
_cell_length_c 5.42607864
_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_LiYb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67363400
_cell_length_b 7.67363400
_cell_length_c 7.67363400
_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
],
[
4.699121945172117,
3.322780993053725,
8.13911796
],
[
1.5663739817240392,
1.1075936643512423,
2.7130393199999996
],
[
3.1327479634480784,
2.2151873287024837,
5.42607864
]
] | [
[
4.699121945172117,
0,
2.7130393200000005
],
[
1.5663739817240383,
4.430374657404966,
2.7130393200000005
],
[
0,
0,
5.42607864
]
] | [
3,
70,
70,
49
] | [
1,
1,
1
] | -0.274859 | 0 | 0.009484 | 225 | 225 | [
"In",
"Li",
"Yb"
] |
mp-867865 | mp-867865 | ReRh3 | # generated using pymatgen
data_ReRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51193858
_cell_length_b 5.51193858
_cell_length_c 4.36631600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51193858
_cell_length_b 5.51193858
_cell_length_c 4.36631600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0915790000000012,
3.1823190003735786,
3.8546110781926753e-7
],
[
3.2747370000000005,
1.5911595001867893,
2.755969482730554
],
[
3.2747370000000013,
3.966956346584188,
-1.3590368756302726
],
[
3.2747370000000005,
1.6130395344738577,
-0.00000256058849770... | [
[
4.366316,
0,
2.6735974567329374e-16
],
[
1.827559037224617e-15,
4.773478500560367,
-2.755968711808338
],
[
0,
0,
5.51193858
]
] | [
75,
75,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.0734 | 0 | 0 | 194 | 194 | [
"Re",
"Rh"
] |
mp-753425 | mp-753425 | LiCuCO3 | # generated using pymatgen
data_LiCuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09949306
_cell_length_b 4.09949306
_cell_length_c 8.79820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.40572531
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30270800
_cell_length_b 6.25337200
_cell_length_c 8.79820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9071303478282746,
1.0110947010037536,
5.612235473988
],
[
0.5224049234848233,
3.033284103011261,
3.185971526012
],
[
2.04974653,
3.339237011977748e-18,
8.798207
],
[
-0.33497889434345124,
2.0221894020075073,
1.255107763513947e-16
],
[
0.5224049... | [
[
4.09949306,
0,
2.510215527027894e-16
],
[
-0.6699577886869025,
4.044378804015015,
2.510215527027894e-16
],
[
0,
0,
8.798207
]
] | [
3,
3,
29,
29,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.680999 | 1.7254 | 0.046881 | 67 | 67 | [
"C",
"Cu",
"Li",
"O"
] |
mp-9130 | mp-9130 | CrSbS3 | # generated using pymatgen
data_CrSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66086000
_cell_length_b 8.87906700
_cell_length_c 12.84671300
_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_CrSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66086000
_cell_length_b 8.87906700
_cell_length_c 12.84671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.745645,
3.0487608404549995,
5.862469010420001
],
[
0.9152149999999997,
5.830306159544999,
6.98424398958
],
[
2.7456449999999997,
7.488294340455,
0.5608874895800006
],
[
0.9152149999999999,
1.3907726595449998,
12.285825510419999
],
[
2.745644999... | [
[
3.66086,
0,
2.2416302405632896e-16
],
[
-5.436860490482445e-16,
8.879067,
5.436860490482445e-16
],
[
0,
0,
12.846713
]
] | [
24,
24,
24,
24,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.786257 | 0 | 0 | 62 | 62 | [
"Cr",
"S",
"Sb"
] |
mp-1189171 | mp-1189171 | Zn2NCl | # generated using pymatgen
data_Zn2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99718700
_cell_length_b 6.18923900
_cell_length_c 7.44251100
_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_Zn2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99718700
_cell_length_b 6.18923900
_cell_length_c 7.44251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.104541698172,
2.339352854069,
2.4155413701600006
],
[
2.105948198172,
3.8498861459310003,
5.026969629840001
],
[
2.1059481981720003,
0.7552666459309999,
6.1367968701599995
],
[
5.104541698172,
5.433972354069,
1.3057141298400006
],
[
4.205995164... | [
[
5.997187,
0,
3.672217931719059e-16
],
[
-3.7898158652539825e-16,
6.189239,
3.7898158652539825e-16
],
[
0,
0,
7.442511
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.712218 | 1.9705 | 0 | 33 | 33 | [
"Cl",
"N",
"Zn"
] |
mp-1104966 | mp-1104966 | CsGdTe4 | # generated using pymatgen
data_CsGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92026600
_cell_length_b 6.92026600
_cell_length_c 9.57387900
_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_CsGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92026600
_cell_length_b 6.92026600
_cell_length_c 9.57387900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.460133,
3.460133,
4.2374408030741285e-16
],
[
0,
0,
0
],
[
3.460133,
3.460133,
4.7869395
],
[
0,
0,
4.7869395
],
[
2.4622652441299993,
5.92239824413,
2.9325270070950005
],
[
5.92239824413,
4.45800075587,
2.93252700709500... | [
[
6.920266,
0,
4.2374408030741285e-16
],
[
-4.2374408030741285e-16,
6.920266,
4.2374408030741285e-16
],
[
0,
0,
9.573879
]
] | [
55,
55,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.240216 | 0.0366 | 0 | 125 | 125 | [
"Cs",
"Gd",
"Te"
] |
mp-7548 | mp-7548 | BaSe3 | # generated using pymatgen
data_BaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42079200
_cell_length_b 7.42079200
_cell_length_c 4.29856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42079200
_cell_length_b 7.42079200
_cell_length_c 4.29856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-2.2719622924845706e-16,
3.7103959999999994,
3.710396
],
[
0,
0,
0
],
[
2.093344299680999,
5.997120475591999,
5.1340675244080005
],
[
2.205218700319,
2.286724475592,
5.997120475591999
],
[
0.7680199526469995,
7.420792,
3.710396
],
[
... | [
[
4.298563,
0,
2.6321107094416217e-16
],
[
-4.543924584969142e-16,
7.420792,
4.543924584969142e-16
],
[
0,
0,
7.420792
]
] | [
56,
56,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.391278 | 0.9444 | 0 | 113 | 113 | [
"Ba",
"Se"
] |
mp-2691 | mp-2691 | CdSe | # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39313705
_cell_length_b 4.39313705
_cell_length_c 4.39313705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21283400
_cell_length_b 6.21283400
_cell_length_c 6.21283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
0,
0,
0
],
[
1.2681894292022091,
0.8967453452179789,
2.1965685249999995
]
] | [
[
3.804568287606628,
0,
2.1965685249999995
],
[
1.2681894292022087,
3.5869813808719173,
2.1965685249999995
],
[
0,
0,
4.39313705
]
] | [
48,
34
] | [
1,
1,
1
] | -0.855607 | 0.5095 | 0 | 216 | 216 | [
"Cd",
"Se"
] |
mp-1214622 | mp-1214622 | Ba2SmTaO6 | # generated using pymatgen
data_Ba2SmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11448952
_cell_length_b 6.11448952
_cell_length_c 6.11448952
_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_Ba2SmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64719401
_cell_length_b 8.64719401
_cell_length_c 8.64719401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7651010851645712,
1.248114946799605,
3.0572447600000006
],
[
5.295303255493717,
3.744344840398809,
9.17173428
],
[
3.5302021703291446,
2.4962298935992067,
6.114489520000001
],
[
0,
0,
0
],
[
2.5869356806193684,
3.8302101562788344,
7.748... | [
[
5.295303255493718,
0,
3.057244760000001
],
[
1.7651010851645728,
4.9924597871984115,
3.0572447600000006
],
[
0,
0,
6.114489519999999
]
] | [
56,
56,
62,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.519241 | 3.3704 | 0 | 225 | 225 | [
"Ba",
"O",
"Sm",
"Ta"
] |
mp-23305 | mp-23305 | EuI2 | # generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23768500
_cell_length_b 7.81652500
_cell_length_c 8.02929335
_cell_angle_alpha 80.77407614
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81652500
_cell_length_b 8.23768500
_cell_length_c 8.02929335
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.22592386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
5.888362391422745,
1.5048321471766695,
0.44775113049000065
],
[
1.284503108323784,
2.457880354736888,
4.566593630490001
],
[
0.6408436080703107,
6.420592856650445,
7.789933869510001
],
[
5.244702891169272,
5.467544649090226,
3.67109136951
],
[
-0... | [
[
7.816525,
0,
4.786241160852633e-16
],
[
-1.2873190005069464,
7.925425003827114,
4.916524200246315e-16
],
[
0,
0,
8.237685
]
] | [
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.860377 | 1.4334 | 0.013159 | 14 | 14 | [
"Eu",
"I"
] |
mp-754409 | mp-754409 | HoBO3 | # generated using pymatgen
data_HoBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27271891
_cell_length_b 6.27271891
_cell_length_c 6.27271915
_cell_angle_alpha 46.82821797
_cell_angle_beta 46.82821797
_cell_angle_gamma 46.82822566
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98522966
_cell_length_b 4.98522966
_cell_length_c 16.72021204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.216588104128997,
2.0901151821640243,
5.117359666480004
],
[
0,
0,
0
],
[
4.824882156193496,
3.135172773246037,
7.676039499720005
],
[
1.6082940520644986,
1.0450575910820121,
2.558679833240002
],
[
4.307550064382824,
1.9715304071887667,
... | [
[
4.574729505294036,
0,
1.981000091480005
],
[
1.8584467029639584,
4.180230364328049,
1.9810000914800052
],
[
0,
0,
6.27271915
]
] | [
67,
67,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.533606 | 5.1553 | 0.026502 | 167 | 167 | [
"B",
"Ho",
"O"
] |
mp-27300 | mp-27300 | RbAuBr3 | # generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48486740
_cell_length_b 7.48486740
_cell_length_c 8.50062933
_cell_angle_alpha 66.22607574
_cell_angle_beta 66.22607574
_cell_angle_gamma 59.96601307
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96639001
_cell_length_b 7.48102200
_cell_length_c 8.50062933
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.73698141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7325638911256808e-15,
3.146686402279754,
4.894755854209089
],
[
3.7405110013236,
2.5915467720613035,
0.5885074917824065
],
[
0,
0,
0
],
[
3.7405110013236005,
0,
4.250314665
],
[
1.9767403678474817,
5.3144531779496225,
-1.286481825698189... | [
[
7.481022002647199,
0,
4.580804824946407e-16
],
[
-3.740511001323599,
5.738233174341058,
-3.017365984008505
],
[
0,
0,
8.50062933
]
] | [
37,
37,
79,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.185207 | 0.774 | 0 | 12 | 12 | [
"Au",
"Br",
"Rb"
] |
mp-1226760 | mp-1226760 | Ce4ZrO10 | # generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.81323069
_cell_length_b 13.81323069
_cell_length_c 13.81323069
_cell_angle_alpha 164.12384202
_cell_angle_beta 164.12384202
_cell_angle_gamma 22.52530123
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81529200
_cell_length_b 3.81529200
_cell_length_c 27.09443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4920092696889076,
1.5213063106419384,
10.700091219370362
],
[
2.967607930632128,
3.0258797744085384,
7.469261454108128
],
[
0.7376548252241317,
0.7521393891359218,
5.290164128774242
],
[
2.2132534861673525,
2.2567128529025227,
2.0593343635120105
],
... | [
[
3.7787334846841194,
0,
-0.526902553478484
],
[
-0.07347072882786064,
3.778019163544461,
-0.5269025536391424
],
[
0,
0,
13.81323069
]
] | [
58,
58,
58,
58,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.869644 | 2.101 | 0.03585 | 139 | 139 | [
"Ce",
"O",
"Zr"
] |
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