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-1183328 | mp-1183328 | BaMg3 | # generated using pymatgen
data_BaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54284325
_cell_length_b 5.54284325
_cell_length_c 5.54284325
_cell_angle_alpha 120.19865032
_cell_angle_beta 120.19865032
_cell_angle_gamma 89.65627056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83089111
_cell_length_b 7.83089111
_cell_length_c 7.83089111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
0,
0
],
[
1.6032423258016975,
2.2605564439660673,
-2.7547953831186605
],
[
3.1969270839911568,
1.1302827430959215,
0.016626274903032194
],
[
0.009560774096889713,
3.390834665949101,
0.016631784955379918
]
] | [
[
4.790605429211313,
0,
-2.754795383580242
],
[
-1.584120777607918,
4.5211128879321345,
-2.754795382657079
],
[
0,
0,
5.54284325
]
] | [
56,
12,
12,
12
] | [
1,
1,
1
] | -0.004352 | 0 | 0.069116 | 225 | 225 | [
"Ba",
"Mg"
] |
mp-23020 | mp-23020 | BiSeI | # generated using pymatgen
data_BiSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27399100
_cell_length_b 9.03710600
_cell_length_c 11.27748800
_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_BiSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27399100
_cell_length_b 9.03710600
_cell_length_c 11.27748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2054932499999995,
5.519376341076,
4.194075232224001
],
[
1.0684977499999997,
3.517729658924,
7.083412767776001
],
[
3.20549325,
1.000823341076,
1.4446687677760002
],
[
1.0684977499999995,
8.036282658924,
9.832819232224
],
[
1.0684977499999995,
... | [
[
4.273991,
0,
2.6170646988672974e-16
],
[
-5.53363146822767e-16,
9.037106,
5.53363146822767e-16
],
[
0,
0,
11.277488
]
] | [
83,
83,
83,
83,
34,
34,
34,
34,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.699669 | 1.6111 | 0.012848 | 62 | 62 | [
"Bi",
"I",
"Se"
] |
mp-989530 | mp-989530 | SrTcN3 | # generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55100055
_cell_length_b 6.55100055
_cell_length_c 6.70894538
_cell_angle_alpha 75.63629731
_cell_angle_beta 75.63629731
_cell_angle_gamma 33.47106734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54705399
_cell_length_b 3.77278000
_cell_length_c 6.70894538
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.01360890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0535616603808179e-16,
4.652631201604741,
3.24807937306367
],
[
1.886389999175459,
1.4067447121334617,
1.835718471135213
],
[
1.8863899991754591,
4.153581001349262,
-0.17072841241295028
],
[
3.640971678138575e-16,
1.90579491238894,
5.254526256611833
... | [
[
3.772779998350918,
0,
2.310161474433804e-16
],
[
-1.886389999175459,
6.059375913738202,
-1.6251475358011185
],
[
0,
0,
6.70894538
]
] | [
38,
38,
43,
43,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.562206 | 0.6667 | 0.009343 | 12 | 12 | [
"Sr",
"Tc",
"N"
] |
mp-1079908 | mp-1079908 | Ti2SiC | # generated using pymatgen
data_Ti2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05096458
_cell_length_b 3.05096458
_cell_length_c 12.89461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001258
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05096458
_cell_length_b 3.05096458
_cell_length_c 12.89461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5254819999346694,
0.8807376665985985,
7.629191002026
],
[
1.8315112390146166e-16,
1.7614753331971977,
5.265426997974
],
[
1.8315112390146166e-16,
1.7614753331971977,
1.1818820020260001
],
[
1.5254819999346694,
0.8807376665985985,
11.712735997974
],
... | [
[
3.050963999869338,
0,
8.6426776082917e-16
],
[
-1.5254819999346692,
2.642212999795796,
1.8681770036044745e-16
],
[
0,
0,
12.894618
]
] | [
22,
22,
22,
22,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.774359 | 0 | 0.018446 | 194 | 194 | [
"C",
"Si",
"Ti"
] |
mp-754910 | mp-754910 | Li2CrNiO4 | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16367385
_cell_length_b 5.16366781
_cell_length_c 5.16368442
_cell_angle_alpha 133.76175663
_cell_angle_beta 133.76172629
_cell_angle_gamma 67.46073997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05497608
_cell_length_b 4.05497608
_cell_length_c 8.58883600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.42253341652371146,
2.750143907361634,
0.9896786768221747
],
[
1.524789144335714,
1.8334256047158792,
-1.5921702845499213
],
[
2.6270601200696553,
0.9167256363628404,
0.9896429696789135
],
[
3.0495813382558152,
3.6668548762903015,
1.9793188928854093
]... | [
[
3.7293097487128826,
0,
-1.5921996229993067
],
[
-0.6797253608726788,
3.666858543148845,
-1.5921473147944116
],
[
0,
0,
5.16366781
]
] | [
3,
3,
24,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.924023 | 0 | 0.072734 | 119 | 119 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1227728 | mp-1227728 | BaSr3Yb2(ReO6)2 | # generated using pymatgen
data_BaSr3Yb2(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20739077
_cell_length_b 10.20739077
_cell_length_c 10.20739118
_cell_angle_alpha 33.53006574
_cell_angle_beta 33.53006574
_cell_angle_gamma 33.53006176
_symmetry_Int_Tables_number 1
_chemical_formula_s... | # generated using pymatgen
data_BaSr3Yb2(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88859240
_cell_length_b 5.88859240
_cell_length_c 28.87370596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
3.075799955642717,
1.8833492543884438,
10.204726562543822
],
[
7.176399071492547,
4.394195342806416,
6.800261841766405
],
[
1.0267019333355256,
0.6286619248690978,
6.799274859729947
],
[
5.124487897534301,
3.137785486744089,
3.40414833901046
],
[
... | [
[
5.638302247134227,
0,
1.6985502423962002
],
[
2.5633060649810413,
5.021943273999646,
1.6985502423962002
],
[
0,
0,
10.20739118
]
] | [
56,
38,
38,
38,
70,
70,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.958502 | 0 | 0.016386 | 160 | 160 | [
"Ba",
"O",
"Re",
"Sr",
"Yb"
] |
mp-1226819 | mp-1226819 | CeNiSn | # generated using pymatgen
data_CeNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24135500
_cell_length_b 6.09463994
_cell_length_c 5.71588786
_cell_angle_alpha 90.69575878
_cell_angle_beta 111.77819473
_cell_angle_gamma 69.63754927
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61585665
_cell_length_b 4.24135500
_cell_length_c 7.25761386
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.72609815
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1115176557631066,
4.129175637453475,
3.8058581692482445
],
[
2.604839754012287,
1.1306392991403313,
5.170998245880109
],
[
4.44357605486417,
3.212947434388454,
6.311498079203029
],
[
1.2727813549112217,
2.046867502205353,
2.665358335925325
],
[
... | [
[
3.9763136922884077,
0,
1.4758122023295295
],
[
1.7400437174869854,
5.2598149365938065,
1.4064042727988253
],
[
0,
0,
6.0946399399999995
]
] | [
58,
58,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.528476 | 0 | 0.063 | 12 | 12 | [
"Ce",
"Ni",
"Sn"
] |
mp-1100770 | mp-1100770 | ThInRh2 | # generated using pymatgen
data_ThInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85502203
_cell_length_b 4.85502203
_cell_length_c 4.85502203
_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_ThInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86603800
_cell_length_b 6.86603800
_cell_length_c 6.86603800
_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
],
[
2.8030482759420625,
1.982054443911893,
4.855022029999998
],
[
4.204572413913094,
2.9730816658678405,
7.282533044999998
],
[
1.4015241379710313,
0.9910272219559465,
2.4275110149999994
]
] | [
[
4.204572413913095,
0,
2.4275110149999994
],
[
1.4015241379710308,
3.964108887823788,
2.4275110149999994
],
[
0,
0,
4.85502203
]
] | [
90,
49,
45,
45
] | [
1,
1,
1
] | -0.687267 | 0 | 0 | 225 | 225 | [
"In",
"Rh",
"Th"
] |
mp-1188617 | mp-1188617 | Sm7Pt3 | # generated using pymatgen
data_Sm7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44387200
_cell_length_b 10.06331292
_cell_length_c 10.06331292
_cell_angle_alpha 119.88321172
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06331292
_cell_length_b 10.06331292
_cell_length_c 6.44387200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.935744312864,
2.9084409165688343,
5.037581375422767
],
[
6.157680312864,
5.816881833137669,
0.011849830845534924
],
[
1.601579278496,
1.1118504273496004,
8.142056162212837
],
[
1.5994785762239994,
6.503960281504224,
5.045328628307987
],
[
1.599... | [
[
6.443872,
0,
3.9457336094576263e-16
],
[
-5.342719288477826e-16,
8.725322749706503,
-5.013881713731698
],
[
0,
0,
10.06331292
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.769008 | 0 | 0 | 186 | 186 | [
"Pt",
"Sm"
] |
mp-1104293 | mp-1104293 | K2AgF4 | # generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44253200
_cell_length_b 3.83410500
_cell_length_c 6.50822997
_cell_angle_alpha 87.19639093
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83410500
_cell_length_b 10.44253200
_cell_length_c 6.50822997
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.80360907
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.866960062932617,
2.702824447287726,
8.5336371504
],
[
1.8079774369863535,
0.5473955518076441,
3.3123711504000006
],
[
1.6488099369053233,
3.797615550903014,
1.9088948495999989
],
[
1.7077925628515869,
5.953044446383096,
7.130160849600001
],
[
0... | [
[
3.834105,
0,
2.3477122079224314e-16
],
[
-0.31833500016206023,
6.50043999819074,
3.9851415004376875e-16
],
[
0,
0,
10.442532
]
] | [
19,
19,
19,
19,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.35535 | 0.6151 | 0 | 14 | 14 | [
"Ag",
"F",
"K"
] |
mp-978088 | mp-978088 | PrLu3 | # generated using pymatgen
data_PrLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16205785
_cell_length_b 7.16205785
_cell_length_c 5.62593800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16205785
_cell_length_b 7.16205785
_cell_length_c 5.62593800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4064845000000015,
4.135016084733186,
-9.887241290810677e-8
],
[
4.219453500000001,
2.0675080423665935,
3.581028875563794
],
[
4.219453500000002,
5.185824979757963,
-1.820054494100639
],
[
4.219453500000001,
2.033398294683629,
-4.8620607947204274e-8
]... | [
[
5.625938,
0,
3.4448934819507306e-16
],
[
2.3746789727353412e-15,
6.202524127099778,
-3.5810290733086187
],
[
0,
0,
7.16205785
]
] | [
59,
59,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.014898 | 0 | 0.014898 | 194 | 194 | [
"Pr",
"Lu"
] |
mp-1228847 | mp-1228847 | AlVCrC | # generated using pymatgen
data_AlVCrC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88110738
_cell_length_b 2.88110738
_cell_length_c 12.87035100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998570
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlVCrC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88110738
_cell_length_b 2.88110738
_cell_length_c 12.87035100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4405540013676368,
0.83170400078087,
3.3042438232830005
],
[
-7.727562294773773e-16,
1.6634080015617407,
9.566107176717
],
[
-7.727562294773773e-16,
1.6634080015617407,
1.1270437667190005
],
[
1.4405540013676368,
0.83170400078087,
11.743307233281
],
... | [
[
2.8811080027352736,
0,
8.161514728910787e-16
],
[
-1.4405540013676374,
2.4951120023426108,
1.7641694654584086e-16
],
[
0,
0,
12.870351
]
] | [
13,
13,
23,
23,
24,
24,
6,
6
] | [
1,
1,
1
] | -0.343253 | 0 | 0.001338 | 164 | 164 | [
"Al",
"C",
"Cr",
"V"
] |
mp-1210924 | mp-1210924 | LiTb2RuO6 | # generated using pymatgen
data_LiTb2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76151800
_cell_length_b 5.32699300
_cell_length_c 9.24108815
_cell_angle_alpha 55.57163548
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTb2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32699300
_cell_length_b 5.76151800
_cell_length_c 9.24108815
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.42836452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6632566100318,
2.880759,
-0.03574681292334417
],
[
-2.7448179369195826e-49,
4.482627870877761e-33,
3.811523789671247
],
[
2.7679279213192696,
5.302970305415999,
1.8557729485471524
],
[
2.55858529874433,
0.4585476945840006,
5.695781004948652
],
[
... | [
[
5.3265132200636,
0,
-0.07149362584668874
],
[
-3.52791228846493e-16,
5.761518,
3.52791228846493e-16
],
[
0,
0,
7.623047579342494
]
] | [
3,
3,
65,
65,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.865664 | 0.0814 | 0 | 14 | 14 | [
"Li",
"O",
"Ru",
"Tb"
] |
mp-19328 | mp-19328 | NaWO3 | # generated using pymatgen
data_NaWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96958800
_cell_length_b 3.96958800
_cell_length_c 3.96958800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaWO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96958800
_cell_length_b 3.96958800
_cell_length_c 3.96958800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.9847939999999997,
1.984794,
1.9847940000000002
],
[
0,
0,
0
],
[
1.984794,
0,
1.2153358095334358e-16
],
[
-1.2153358095334358e-16,
1.984794,
1.2153358095334358e-16
],
[
0,
0,
1.984794
]
] | [
[
3.969588,
0,
2.4306716190668715e-16
],
[
-2.4306716190668715e-16,
3.969588,
2.4306716190668715e-16
],
[
0,
0,
3.969588
]
] | [
11,
74,
8,
8,
8
] | [
1,
1,
1
] | -2.111177 | 0 | 0.05517 | 221 | 221 | [
"Na",
"W",
"O"
] |
mp-540957 | mp-540957 | Cs2TeI6 | # generated using pymatgen
data_Cs2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53176657
_cell_length_b 8.53176657
_cell_length_c 8.53176657
_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_Cs2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.06573999
_cell_length_b 12.06573999
_cell_length_c 12.06573999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4629088629262776,
1.7415395584196163,
4.265883285000002
],
[
7.388726588778825,
5.224618675258854,
12.797649855
],
[
0,
0,
0
],
[
2.430437872477455,
1.7185791008814137,
8.531766570000002
],
[
6.173507652540098,
1.7185791008814129,
10.69... | [
[
7.388726588778826,
0,
4.265883284999999
],
[
2.462908862926274,
6.966158233678474,
4.265883284999999
],
[
0,
0,
8.53176657
]
] | [
55,
55,
52,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.07319 | 1.5571 | 0 | 225 | 225 | [
"Cs",
"Te",
"I"
] |
mp-1223339 | mp-1223339 | La2Ga5Cu3 | # generated using pymatgen
data_La2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32579100
_cell_length_b 4.32579100
_cell_length_c 10.22763100
_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_La2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32579100
_cell_length_b 4.32579100
_cell_length_c 10.22763100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1628955,
0,
7.639252829413
],
[
-1.324391525482607e-16,
2.1628955,
2.588378170587
],
[
-1.324391525482607e-16,
2.1628955,
8.877634846155
],
[
2.1628955,
0,
3.886827064192
],
[
2.1628955,
0,
1.3499961538450003
],
[
-1.32439152548... | [
[
4.325791,
0,
2.648783050965214e-16
],
[
-2.648783050965214e-16,
4.325791,
2.648783050965214e-16
],
[
0,
0,
10.227631
]
] | [
57,
57,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.486224 | 0 | 0 | 115 | 115 | [
"Cu",
"Ga",
"La"
] |
mp-38 | mp-38 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74298826
_cell_length_b 3.74298826
_cell_length_c 12.02275800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74298826
_cell_length_b 3.74298826
_cell_length_c 12.02275800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
0,
0,
6.011379
],
[
1.871493997613919,
1.0805076652200165,
9.0170685
],
[
3.0557082807681263e-16,
2.1610153304400335,
3.0056895000000003
]
] | [
[
3.7429879952278373,
0,
1.060302204019637e-15
],
[
-1.8714939976139182,
3.2415229956600498,
2.2919192959275606e-16
],
[
0,
0,
12.022758
]
] | [
59,
59,
59,
59
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Pr"
] |
mp-1226130 | mp-1226130 | Cr5NiS8 | # generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44224500
_cell_length_b 5.99103300
_cell_length_c 10.90594942
_cell_angle_alpha 88.88867809
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99103300
_cell_length_b 3.44224500
_cell_length_c 10.90594942
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.11132191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7211224999999999,
2.9065300470736104,
8.202965358896725
],
[
3.4422449999999998,
5.9020221792665595,
2.816842486582487
],
[
3.442245,
0.08788390202470488,
7.972910787186642
],
[
1.7211224999999999,
3.0833760342176535,
2.586787914872404
],
[
0,
... | [
[
3.442245,
0,
2.1077671605654907e-16
],
[
-3.6677596548233066e-16,
5.989906081291265,
-0.11619614623087218
],
[
0,
0,
10.90594942
]
] | [
24,
24,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.918501 | 0 | 0.020006 | 10 | 10 | [
"Cr",
"Ni",
"S"
] |
mp-19738 | mp-19738 | ErMnSi | # generated using pymatgen
data_ErMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05984400
_cell_length_b 6.89999200
_cell_length_c 7.57484600
_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_ErMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05984400
_cell_length_b 6.89999200
_cell_length_c 7.57484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.014961,
0.08360720306399999,
6.166295811454
],
[
3.0448829999999996,
6.816384796936,
1.4085501885460006
],
[
1.0149609999999998,
3.5336032030640006,
5.195973188546
],
[
3.044883,
3.366388796936,
2.3788728114540008
],
[
3.0448829999999996,
5... | [
[
4.059844,
0,
2.4859374798187936e-16
],
[
-4.2250265584711723e-16,
6.899992,
4.2250265584711723e-16
],
[
0,
0,
7.574846
]
] | [
68,
68,
68,
68,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.507974 | 0 | 0.036654 | 62 | 62 | [
"Er",
"Mn",
"Si"
] |
mp-861942 | mp-861942 | Ag2GePbS4 | # generated using pymatgen
data_Ag2GePbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29483693
_cell_length_b 6.29483693
_cell_length_c 10.28345700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.29791046
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ag2GePbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92139000
_cell_length_b 10.51638000
_cell_length_c 10.28345700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.7760417104936699,
3.4105312710714024,
1.0255485996960008
],
[
0.7760417104936699,
3.4105312710714024,
4.116179900304
],
[
2.8255054856342516,
2.0616699634113624,
6.167277099696001
],
[
2.8255054856342516,
2.0616699634113624,
9.257898116847
],
[
... | [
[
6.294836929999999,
0,
3.854475948739525e-16
],
[
-2.489683588896301,
5.781561000497379,
3.8544759487395257e-16
],
[
0,
0,
10.283457
]
] | [
47,
47,
47,
47,
32,
32,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.553428 | 1.7318 | 0 | 40 | 40 | [
"Ag",
"Ge",
"Pb",
"S"
] |
mp-1079324 | mp-1079324 | Cr3AsC | # generated using pymatgen
data_Cr3AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33759638
_cell_length_b 5.33759638
_cell_length_c 7.46558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.59899210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97837400
_cell_length_b 10.25129400
_cell_length_c 7.46558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.921408245177339e-16,
3.8648506039915502,
4.1203448446960005
],
[
1.4891870007777268,
1.2607963983393506,
3.3452381553040014
],
[
5.921408245177339e-16,
3.8648506039915502,
7.078029655304
],
[
1.4891870007777268,
1.2607963983393506,
0.3875533446960011
... | [
[
2.978374001555453,
0,
8.437046878777942e-16
],
[
-1.4891870007777257,
5.125647002330901,
3.2683351609537497e-16
],
[
0,
0,
7.465583
]
] | [
24,
24,
24,
24,
24,
24,
33,
33,
6,
6
] | [
1,
1,
1
] | -0.074531 | 0 | 0.061906 | 63 | 63 | [
"As",
"C",
"Cr"
] |
mp-1112130 | mp-1112130 | Cs2RbDyCl6 | # generated using pymatgen
data_Cs2RbDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17910272
_cell_length_b 8.17910272
_cell_length_c 8.17910272
_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_Cs2RbDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.56699799
_cell_length_b 11.56699799
_cell_length_c 11.56699799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3611035785607988,
1.669552351484164,
4.089551360000001
],
[
7.083310735682398,
5.008657054452496,
12.26865408
],
[
4.722207157121598,
3.339104702968331,
8.17910272
],
[
0,
0,
0
],
[
3.4393015277105885,
5.153407243326174,
5.9570449885440... | [
[
7.083310735682399,
0,
4.089551360000001
],
[
2.361103578560798,
6.678209405936662,
4.08955136
],
[
0,
0,
8.179102719999998
]
] | [
55,
55,
37,
66,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.504608 | 5.0728 | 0.00621 | 225 | 225 | [
"Cl",
"Cs",
"Dy",
"Rb"
] |
mp-753098 | mp-753098 | LiCuF2 | # generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11192846
_cell_length_b 6.11192846
_cell_length_c 6.11192922
_cell_angle_alpha 27.96720611
_cell_angle_beta 27.96720611
_cell_angle_gamma 27.96720418
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95382419
_cell_length_b 2.95382419
_cell_length_c 17.60755009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1052788834912537,
1.2657547627138177,
3.7697398722665607
],
[
0,
0,
0
],
[
0.4420243543778236,
0.2657578699793932,
4.336902485518688
],
[
3.7685334126046834,
2.265751655448242,
3.2025772590144315
]
] | [
[
2.86628738070082,
0,
0.7137752622665605
],
[
1.3442703862816872,
2.531509525427635,
0.7137752622665605
],
[
0,
0,
6.11192922
]
] | [
3,
29,
9,
9
] | [
1,
1,
1
] | -2.256575 | 1.8469 | 0.006249 | 166 | 166 | [
"Li",
"Cu",
"F"
] |
mp-777413 | mp-777413 | CeScO3 | # generated using pymatgen
data_CeScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63649200
_cell_length_b 5.83766100
_cell_length_c 8.06700300
_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_CeScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63649200
_cell_length_b 5.83766100
_cell_length_c 8.06700300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.553184648239999,
0.338847032745,
2.0167507500000004
],
[
2.7349386482399995,
2.579983467255,
6.05025225
],
[
2.90155335176,
3.257677532745,
2.0167507500000004
],
[
0.08330735175999966,
5.498813967255,
6.05025225
],
[
2.818246,
0,
1.7256... | [
[
5.636492,
0,
3.4513559431098313e-16
],
[
-3.5745364290786683e-16,
5.837661,
3.5745364290786683e-16
],
[
0,
0,
8.067003
]
] | [
58,
58,
58,
58,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.855781 | 0 | 0.013483 | 62 | 62 | [
"Ce",
"Sc",
"O"
] |
mp-754106 | mp-754106 | Mn2PO5 | # generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32119205
_cell_length_b 7.32119205
_cell_length_c 7.32119205
_cell_angle_alpha 135.25666396
_cell_angle_beta 135.25666396
_cell_angle_gamma 65.13166227
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57308400
_cell_length_b 5.57308400
_cell_length_c 12.34021400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8234753126215733,
0.6348914898063417,
4.430299496807983
],
[
1.386943208675533,
3.174457449031707,
-0.2908910687282107
],
[
3.963754326819644,
3.174457449031707,
-1.351485609472168
],
[
1.386943208675533,
3.174457449031707,
3.3697049562717893
],
[
... | [
[
5.153622236288222,
0,
-2.1211890814879144
],
[
-0.8730642078920807,
5.079131918450731,
-2.121189081072388
],
[
0,
0,
7.32119205
]
] | [
25,
25,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.385143 | 0 | 0.02868 | 141 | 141 | [
"Mn",
"O",
"P"
] |
mp-571135 | mp-571135 | La3BCCl3 | # generated using pymatgen
data_La3BCCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77272800
_cell_length_b 8.35332800
_cell_length_c 11.37175295
_cell_angle_alpha 79.16298489
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3BCCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35332800
_cell_length_b 3.77272800
_cell_length_c 11.37175295
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.83701511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8295459999999997,
1.7085814733602365,
9.774068046164663
],
[
2.8295459999999992,
4.980707838201638,
8.294417343979669
],
[
0.9431819999999995,
6.495773197930148,
0.027126689931872793
],
[
2.8295459999999992,
5.856260160012405,
3.39898148003992
],
[... | [
[
3.772728,
0,
2.310129634626798e-16
],
[
-5.023718343632702e-16,
8.204354671290384,
-1.570558213903466
],
[
0,
0,
11.37175295
]
] | [
57,
57,
57,
57,
57,
57,
5,
5,
6,
6,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.680245 | 0 | 0.0103 | 11 | 11 | [
"B",
"C",
"Cl",
"La"
] |
mp-1214627 | mp-1214627 | Ba2SrY2Cu2PtO10 | # generated using pymatgen
data_Ba2SrY2Cu2PtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90879991
_cell_length_b 6.90879991
_cell_length_c 7.47004064
_cell_angle_alpha 76.02185448
_cell_angle_beta 76.02185448
_cell_angle_gamma 49.50461432
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2SrY2Cu2PtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54812600
_cell_length_b 5.78537800
_cell_length_c 7.47004064
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.42573843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
2.89268900043699,
1.8119583658004295,
-0.2925666410474289
],
[
6.668990959243328e-16,
4.236087876115063,
6.093774395819323
],
[
2.8926890004369903,
0,
3.7350203200000007
],
[
9.388310697177875e-16,
2.2897540189117547,
2.1665119266377904
],
[
2.89... | [
[
5.785378000873978,
0,
3.542522325313915e-16
],
[
-2.892689000436988,
6.048046241915492,
-1.6688328852281074
],
[
0,
0,
7.47004064
]
] | [
56,
56,
38,
39,
39,
29,
29,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.539131 | 0.5335 | 0.005743 | 12 | 12 | [
"Ba",
"Cu",
"O",
"Pt",
"Sr",
"Y"
] |
mp-1222788 | mp-1222788 | LaLuAl4 | # generated using pymatgen
data_LaLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63712314
_cell_length_b 5.63712314
_cell_length_c 5.63712314
_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_LaLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97209600
_cell_length_b 7.97209600
_cell_length_c 7.97209600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.881891843501101,
3.4520188275589248,
8.45568471
],
[
0,
0,
0
],
[
3.2545913077395054,
4.029030678623053,
5.63712314
],
[
2.440153427974623,
1.7254524880752822,
4.22647535263855
],
[
2.440153427974623,
1.7254524880752826,
7.0477709273614... | [
[
4.881891843501103,
0,
2.8185615699999995
],
[
1.627297281167033,
4.602691770078566,
2.81856157
],
[
0,
0,
5.637123139999999
]
] | [
57,
71,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.452209 | 0 | 0.039461 | 216 | 216 | [
"Al",
"La",
"Lu"
] |
mp-1185854 | mp-1185854 | MgAu2 | # generated using pymatgen
data_MgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35480645
_cell_length_b 5.35480645
_cell_length_c 7.39800291
_cell_angle_alpha 69.66548026
_cell_angle_beta 69.66548026
_cell_angle_gamma 33.41608741
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25747600
_cell_length_b 3.07896000
_cell_length_c 7.39800291
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.27336340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5394799994329593,
4.602509429727564,
3.6218130011969785
],
[
7.05139068323358e-16,
0.1767563661964513,
1.915391182390552
],
[
7.971275314672195e-16,
3.3451515085410963,
5.6829874351314205
],
[
1.539479999432959,
1.4341142873829187,
-0.1457832515438894
... | [
[
3.0789599988659173,
0,
1.885319253656942e-16
],
[
-1.539479999432958,
4.779265795924018,
-1.8607987264124703
],
[
0,
0,
7.39800291
]
] | [
12,
12,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.451458 | 0 | 0.021489 | 12 | 12 | [
"Au",
"Mg"
] |
mp-776165 | mp-776165 | AgAuO3 | # generated using pymatgen
data_AgAuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28592645
_cell_length_b 7.28592645
_cell_length_c 7.28592645
_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_AgAuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30385600
_cell_length_b 10.30385600
_cell_length_c 10.30385600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.206531597203315,
5.205317280901399,
10.928889675
],
[
7.3614302951058015,
5.205317280901398,
9.1074080625
],
[
7.361430295105802,
5.205317280901398,
12.7503712875
],
[
6.309797395804973,
2.230850263243456,
10.928889674999999
],
[
4.206531597203... | [
[
6.3097973958049725,
0,
3.6429632249999995
],
[
2.1032657986016576,
5.948934035315885,
3.642963225000001
],
[
0,
0,
7.28592645
]
] | [
47,
47,
47,
47,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.35892 | 0.2565 | 0.059424 | 227 | 227 | [
"Ag",
"Au",
"O"
] |
mp-1087532 | mp-1087532 | CsLuS2 | # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03038269
_cell_length_b 4.03038269
_cell_length_c 16.05792400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03038269
_cell_length_b 4.03038269
_cell_length_c 16.05792400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.015190998065072,
1.163471332272004,
12.043443
],
[
2.2092024520377273e-16,
2.3269426645440086,
4.014481000000001
],
[
0,
0,
8.028962
],
[
0,
0,
0
],
[
2.015190998065072,
1.163471332272004,
1.4320777781680005
],
[
2.2092024520377... | [
[
4.030381996130144,
0,
1.141714298572772e-15
],
[
-2.0151909980650715,
3.4904139968160126,
2.4678976303236994e-16
],
[
0,
0,
16.057924
]
] | [
55,
55,
71,
71,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.053912 | 2.3035 | 0 | 194 | 194 | [
"Cs",
"Lu",
"S"
] |
mp-556590 | mp-556590 | BaFeCuF7 | # generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44608948
_cell_length_b 7.44608948
_cell_length_c 5.73360059
_cell_angle_alpha 69.43182152
_cell_angle_beta 69.43182152
_cell_angle_gamma 86.39493327
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85638200
_cell_length_b 10.19391800
_cell_length_c 5.73360059
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.81110590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1901671973215984,
4.784816365780455,
3.2648104943314555
],
[
4.924337547690396,
2.261800776461964,
6.80337621120246
],
[
1.4286241174882177,
2.091457199388696,
0.9832690124023281
],
[
3.5369131909593037,
0.5621484093926913,
3.524827044189119
],
[
... | [
[
5.368111078250485,
0,
2.0143383968967967
],
[
2.6183937899530982,
6.954786145971018,
0.4682009917880387
],
[
0,
0,
7.44608948
]
] | [
56,
56,
26,
26,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.862161 | 0.1184 | 0.023835 | 9 | 9 | [
"Ba",
"Cu",
"F",
"Fe"
] |
mp-1205355 | mp-1205355 | MoBr3 | # generated using pymatgen
data_MoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52590036
_cell_length_b 7.52590036
_cell_length_c 6.04706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52590036
_cell_length_b 7.52590036
_cell_length_c 6.04706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0235335,
0,
1.851380311444897e-16
],
[
0,
0,
0
],
[
4.535300250000001,
5.677882643915849e-17,
2.1173443331827597
],
[
4.5353002500000015,
1.8336739228917478,
-1.0586720657798887
],
[
1.51176675,
1.4028902023961856e-16,
5.40855602681724
... | [
[
6.047067,
0,
3.702760622889794e-16
],
[
2.495315856992737e-15,
6.5176206912314525,
-3.762949821675082
],
[
0,
0,
7.52590036
]
] | [
42,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.967378 | 0 | 0.010911 | 193 | 193 | [
"Br",
"Mo"
] |
mp-1221436 | mp-1221436 | MoCl6 | # generated using pymatgen
data_MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44610056
_cell_length_b 6.44610056
_cell_length_c 5.85508900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000573
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44610056
_cell_length_b 6.44610056
_cell_length_c 5.85508900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9275445,
0,
1.7926040006432195e-16
],
[
4.256029063566002,
3.9472868970795814,
-2.2789668894257415
],
[
4.256029063566002,
5.582486517980298,
1.334884846656831
],
[
4.256029063566001,
1.6351996209007167,
0.9440831593484923
],
[
1.59905993643400... | [
[
5.855089,
0,
3.585208001286439e-16
],
[
2.1372933144921068e-15,
5.582486517980298,
-3.2230497217102094
],
[
0,
0,
6.44610056
]
] | [
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.25393 | 1.1308 | 0.00026 | 162 | 162 | [
"Cl",
"Mo"
] |
mp-1226999 | mp-1226999 | Ce2Ga3Cu | # generated using pymatgen
data_Ce2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46063146
_cell_length_b 4.46063146
_cell_length_c 7.35475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999192
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46063146
_cell_length_b 4.46063146
_cell_length_c 7.35475200
_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,
1.9620198362880004
],
[
0,
0,
5.437647634176001
],
[
2.2303160023865756,
1.2876733346725315,
3.7791657676800017
],
[
2.2303160023865756,
1.2876733346725315,
7.129703943552001
],
[
-9.106167689429025e-17,
2.575346669345064,
0.2846803... | [
[
4.460632004773149,
0,
1.2635942065567883e-15
],
[
-2.2303160023865742,
3.8630200040175957,
2.7313490198324924e-16
],
[
0,
0,
7.354752
]
] | [
58,
58,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.487919 | 0 | 0 | 156 | 156 | [
"Ce",
"Cu",
"Ga"
] |
mp-1103658 | mp-1103658 | LaS2 | # generated using pymatgen
data_LaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14171700
_cell_length_b 8.20223500
_cell_length_c 8.22150683
_cell_angle_alpha 89.94470088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20223500
_cell_length_b 4.14171700
_cell_length_c 8.22150683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05529912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
2.95018643627,
3.036506993894237,
2.2817515109759587
],
[
0.8793279362699998,
1.064608595973859,
5.943713519008129
],
[
1.1915305637299998,
5.165724185841954,
5.947671718992217
],
[
3.2623890637299993,
7.137622583762333,
2.2857097109600466
],
[
2... | [
[
4.141717,
0,
2.536070233512089e-16
],
[
-5.022418080065273e-16,
8.202231179736192,
0.007916399968176467
],
[
0,
0,
8.22150683
]
] | [
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.197663 | 0.7088 | 0.000634 | 14 | 14 | [
"La",
"S"
] |
mp-1974 | mp-1974 | CeB4 | # generated using pymatgen
data_CeB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17377400
_cell_length_b 7.17377400
_cell_length_c 4.07463100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17377400
_cell_length_b 7.17377400
_cell_length_c 4.07463100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
4.074631,
1.3405918424760002,
4.927478842476
],
[
4.074631,
4.927478842476,
5.833182157524001
],
[
4.074631,
2.246295157524,
1.3405918424760004
],
[
4.074631,
5.833182157524,
2.246295157524001
],
[
2.0373155,
2.323305621414,
3.30987889076... | [
[
4.074631,
0,
2.4949919059282893e-16
],
[
-4.3926696834532524e-16,
7.173774,
4.3926696834532524e-16
],
[
0,
0,
7.173774
]
] | [
58,
58,
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.627746 | 0 | 0 | 127 | 127 | [
"B",
"Ce"
] |
mp-1189034 | mp-1189034 | Cs(TeO3)2 | # generated using pymatgen
data_Cs(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45973047
_cell_length_b 7.45973047
_cell_length_c 7.45973047
_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_Cs(TeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54965200
_cell_length_b 10.54965200
_cell_length_c 10.54965200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.306877394936554,
3.045422211698691,
7.459730469999999
],
[
2.1534386974682773,
1.522711105849346,
3.729865235000001
],
[
7.5370354411389675,
5.329488870472708,
9.3246630875
],
[
7.5370354411389675,
5.329488870472708,
13.054528322499998
],
[
6.4... | [
[
6.460316092404831,
0,
3.7298652349999992
],
[
2.1534386974682755,
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[
0,
0,
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] | [
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52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.64553 | 0 | 0.001278 | 227 | 227 | [
"Cs",
"O",
"Te"
] |
mp-3991 | mp-3991 | UMoC2 | # generated using pymatgen
data_UMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22289900
_cell_length_b 5.63487500
_cell_length_c 11.08585100
_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_UMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22289900
_cell_length_b 5.63487500
_cell_length_c 11.08585100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.80572475,
0.44970810400000005,
9.51110586545
],
[
2.4171742499999995,
5.185166896,
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],
[
0.8057247499999998,
3.267145604,
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],
[
2.41717425,
2.367729396,
3.9681803654500003
],
[
2.41717425,
0.44514385525,
... | [
[
3.222899,
0,
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],
[
-3.450365816172721e-16,
5.634875,
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],
[
0,
0,
11.085851
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] | [
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92,
92,
92,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.30101 | 0 | 0 | 62 | 62 | [
"C",
"Mo",
"U"
] |
mp-675856 | mp-675856 | Yb(GdS2)2 | # generated using pymatgen
data_Yb(GdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26570184
_cell_length_b 7.26570184
_cell_length_c 7.26570184
_cell_angle_alpha 109.58722892
_cell_angle_beta 109.58722892
_cell_angle_gamma 109.23945237
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(GdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37769400
_cell_length_b 8.37769400
_cell_length_c 8.41369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.7186500284152737,
2.9683049113667614,
2.4357653591778066
],
[
2.563300817639851,
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3.6328509200721326
],
[
-1.7347371603164523,
4.430824360856102,
-1.1742859925768931
],
[
1.302925949636665,
2.2262286835250715,
0.022799568282419552
... | [
[
6.845251663694976,
0,
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],
[
-3.437300056830548,
5.936609822733523,
-2.394171121644387
],
[
0,
0,
7.26570184
]
] | [
70,
70,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.410716 | 1.4243 | 0.004194 | 122 | 122 | [
"Gd",
"S",
"Yb"
] |
mp-1939 | mp-1939 | ErNi2 | # generated using pymatgen
data_ErNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03024592
_cell_length_b 5.03024592
_cell_length_c 5.03024592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11384200
_cell_length_b 7.11384200
_cell_length_c 7.11384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
4.356320754003026,
3.0803839461792317,
7.545368879999999
],
[
0,
0,
0
],
[
2.9042138360020173,
3.5937812705424377,
5.030245919999999
],
[
2.1781603770015128,
1.540191973089616,
3.7726844399999986
],
[
2.1781603770015128,
1.540191973089616,
... | [
[
4.356320754003025,
0,
2.5151229599999994
],
[
1.4521069180010093,
4.107178594905643,
2.5151229599999994
],
[
0,
0,
5.03024592
]
] | [
68,
68,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.48025 | 0 | 0 | 227 | 227 | [
"Er",
"Ni"
] |
mp-1077322 | mp-1077322 | BaAg2 | # generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44840606
_cell_length_b 6.44840606
_cell_length_c 6.44840606
_cell_angle_alpha 133.76883656
_cell_angle_beta 100.32372483
_cell_angle_gamma 97.41411499
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06312400
_cell_length_b 8.26196800
_cell_length_c 8.51072400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
5.127295198174662,
1.7148351717557149,
7.333495667590236
],
[
1.7886023139415572,
4.213250656357227,
2.2582446104035943
],
[
5.1023265457303,
5.271609603507715,
7.3919897688833816
],
[
1.813570966385919,
0.6564762246052275,
2.1997505091104483
],
[
... | [
[
4.656629906370752,
0,
1.9877179258443047
],
[
2.259267605745466,
5.928085828112941,
1.155616292200995
],
[
0,
0,
6.44840605994853
]
] | [
56,
56,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.287029 | 0 | 0.008086 | 74 | 74 | [
"Ag",
"Ba"
] |
mp-11101 | mp-11101 | LuInRh | # generated using pymatgen
data_LuInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21464800
_cell_length_b 6.92495400
_cell_length_c 8.53950400
_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_LuInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21464800
_cell_length_b 6.92495400
_cell_length_c 8.53950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.053662,
0.26169401165999995,
1.499400270336
],
[
3.160986,
6.66325998834,
7.040103729664001
],
[
1.0536619999999999,
3.7241710116599998,
2.7703517296640006
],
[
3.1609860000000003,
3.20078298834,
5.769152270336001
],
[
3.1609860000000003,
2... | [
[
4.214648,
0,
2.5807275913663973e-16
],
[
-4.24031137517133e-16,
6.924954,
4.24031137517133e-16
],
[
0,
0,
8.539504
]
] | [
71,
71,
71,
71,
49,
49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.749801 | 0 | 0 | 62 | 62 | [
"In",
"Lu",
"Rh"
] |
mp-1106057 | mp-1106057 | Dy(Co2B)6 | # generated using pymatgen
data_Dy(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95156683
_cell_length_b 5.95156683
_cell_length_c 5.95156696
_cell_angle_alpha 103.98873115
_cell_angle_beta 103.98873115
_cell_angle_gamma 103.98872138
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37907636
_cell_length_b 9.37907636
_cell_length_c 7.40871833
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.8315421225615027,
4.748205671831058,
1.5371049537838994
],
[
4.089058953948723,
2.7368725563928438,
-1.1784481403716927
],
[
2.643502085844833,
0.7255394409546304,
4.252658047939492
],
[
-0.1550463424606875,
2.736872556392844,... | [
[
5.7750629286754025,
0,
-1.4386785262161006
],
[
-1.8410503171873671,
5.473745112785688,
-1.4386785262161006
],
[
0,
0,
5.95156696
]
] | [
66,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.348855 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Dy"
] |
mp-363 | mp-363 | NbGe2 | # generated using pymatgen
data_NbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01331959
_cell_length_b 5.01331959
_cell_length_c 6.84171200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01331959
_cell_length_b 5.01331959
_cell_length_c 6.84171200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.759990002235618,
2.1708310015064427,
5.701424386096002
],
[
2.506660001490412,
2.0822006492359845e-16,
1.1402876139040001
],
[
1.2533300007452062,
2.1708310015064427,
3.420856000000001
],
[
-1.2724558165565776,
3.629091068430399,
3.4208560000000006
]... | [
[
5.013320002980824,
0,
1.4201579741622271e-15
],
[
-2.5066600014904115,
4.341662003012885,
3.0697728944981104e-16
],
[
0,
0,
6.841712
]
] | [
41,
41,
41,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.343359 | 0 | 0 | 180 | 180 | [
"Nb",
"Ge"
] |
mp-1112680 | mp-1112680 | Cs2LiCeI6 | # generated using pymatgen
data_Cs2LiCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67136077
_cell_length_b 8.67136077
_cell_length_c 8.67136077
_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_Cs2LiCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26315601
_cell_length_b 12.26315601
_cell_length_c 12.26315601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5032062373999304,
1.7700341051739539,
4.335680385000002
],
[
7.509618712199791,
5.31010231552186,
13.007041155
],
[
5.006412474799861,
3.5400682103479078,
8.67136077
],
[
0,
0,
0
],
[
3.780302008421577,
5.274050260867677,
6.547675146540... | [
[
7.50961871219979,
0,
4.335680385000001
],
[
2.50320623739993,
7.080136420695812,
4.335680385
],
[
0,
0,
8.671360769999998
]
] | [
55,
55,
3,
58,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.663996 | 0.4243 | 0 | 225 | 225 | [
"Ce",
"Cs",
"I",
"Li"
] |
mp-1274653 | mp-1274653 | La2MgCoO6 | # generated using pymatgen
data_La2MgCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61251012
_cell_length_b 5.61252433
_cell_length_c 9.51435043
_cell_angle_alpha 107.15491046
_cell_angle_beta 89.99979355
_cell_angle_gamma 59.99993512
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2MgCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61251722
_cell_length_b 5.61251722
_cell_length_c 13.41826690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.92372426400767,
1.7953305505258872,
9.55709697646592
],
[
6.818070635843081,
4.186682950813041,
6.455462481309006
],
[
0.9706868438213195,
0.5960648945349201,
6.369685970573928
],
[
4.8650356415710645,
2.987422077574703,
3.2680531308585903
],
[
... | [
[
5.362845573303808,
0,
1.6553901992393525
],
[
2.425914332274926,
4.78275262810059,
1.6554415718962752
],
[
0,
0,
9.514318336188879
]
] | [
57,
57,
57,
57,
12,
12,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.839884 | 0.5022 | 0.048943 | 148 | 148 | [
"Co",
"La",
"Mg",
"O"
] |
mp-973441 | mp-973441 | La(ErS2)3 | # generated using pymatgen
data_La(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99774200
_cell_length_b 11.07134500
_cell_length_c 11.32970602
_cell_angle_alpha 71.22655680
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07134500
_cell_length_b 3.99774200
_cell_length_c 11.32970602
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.77344320
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9994355000000001,
4.723035337913498,
7.5168614978428065
],
[
2.9983064999999995,
5.759297830252003,
0.24978804483292597
],
[
2.9983065,
1.8633080969735956,
-0.6306504305009499
],
[
0.9994355000000005,
0.5974196142532572,
7.344939488596137
],
[
... | [
[
3.997742,
0,
2.447910972058469e-16
],
[
-6.418577880995008e-16,
10.482333168165502,
-3.563056477324267
],
[
0,
0,
11.32970602
]
] | [
57,
57,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.421537 | 1.0603 | 0 | 11 | 11 | [
"Er",
"La",
"S"
] |
mp-1112170 | mp-1112170 | KInCl3 | # generated using pymatgen
data_KInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80980914
_cell_length_b 7.80980914
_cell_length_c 7.80980914
_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_KInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04473801
_cell_length_b 11.04473801
_cell_length_c 11.04473801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2544977046492964,
1.5941706151270258,
3.9049045699999994
],
[
6.763493113947898,
4.7825118453810775,
11.714713709999998
],
[
4.508995409298597,
3.188341230254051,
7.80980914
],
[
0,
0,
0
],
[
3.2984789387504296,
4.900270040379281,
5.713... | [
[
6.7634931139478995,
0,
3.904904569999999
],
[
2.254497704649298,
6.376682460508103,
3.9049045700000002
],
[
0,
0,
7.809809139999999
]
] | [
19,
19,
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.728497 | 1.6214 | 0.053827 | 225 | 225 | [
"Cl",
"In",
"K"
] |
mp-1227332 | mp-1227332 | Bi2BrClO2 | # generated using pymatgen
data_Bi2BrClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94743300
_cell_length_b 3.94743300
_cell_length_c 7.84878200
_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_Bi2BrClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94743300
_cell_length_b 3.94743300
_cell_length_c 7.84878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9737164999999999,
1.9737165,
6.612700869166
],
[
0,
0,
1.310652408616
],
[
0,
0,
5.0404093125800005
],
[
1.9737164999999999,
1.9737165,
2.665783864826
],
[
-1.2085527970746586e-16,
1.9737165,
0.03400877240600012
],
[
1.9737165,
... | [
[
3.947433,
0,
2.4171055941493173e-16
],
[
-2.4171055941493173e-16,
3.947433,
2.4171055941493173e-16
],
[
0,
0,
7.848782
]
] | [
83,
83,
35,
17,
8,
8
] | [
1,
1,
1
] | -1.616042 | 2.3954 | 0.009567 | 99 | 99 | [
"Bi",
"Br",
"Cl",
"O"
] |
mp-998755 | mp-998755 | RbSrCl3 | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48719533
_cell_length_b 8.48719533
_cell_length_c 8.48719593
_cell_angle_alpha 54.24467122
_cell_angle_beta 54.24467122
_cell_angle_gamma 54.24467668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73848778
_cell_length_b 7.73848778
_cell_length_c 21.64809035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
8.103223595805245,
5.50253887873484,
9.641708929580005
],
[
1.3245339393925428,
0.8994321101399917,
5.901315604724016
],
[
6.188540317981925,
4.202362590604249,
4.892538632603003
],
[
3.2392172172158613,
2.1996083982705805,
10.650485901701018
],
[
... | [
[
6.887525702693471,
0,
3.527914302152011
],
[
2.5402318325043165,
6.4019709888748295,
3.5279143021520114
],
[
0,
0,
8.48719593
]
] | [
37,
37,
38,
38,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.640869 | 5.3613 | 0.000593 | 148 | 148 | [
"Cl",
"Rb",
"Sr"
] |
mp-1388 | mp-1388 | DyRh2 | # generated using pymatgen
data_DyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34457610
_cell_length_b 5.34457610
_cell_length_c 5.34457610
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55837201
_cell_length_b 7.55837201
_cell_length_c 7.55837201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
1.5428462250197195,
1.0909570280395093,
2.6722880499999992
],
[
3.0856924500394394,
2.1819140560790196,
5.3445760999999985
],
[
4.6285386750591595,
1.6364355420592653,
8.016864149999998
],
[
5.399961787569019,
3.818349598138285,
9.353008174999998
],
... | [
[
4.62853867505916,
0,
2.6722880499999992
],
[
1.5428462250197192,
4.363828112158041,
2.6722880499999992
],
[
0,
0,
5.344576099999999
]
] | [
66,
66,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.745118 | 0 | 0 | 227 | 227 | [
"Dy",
"Rh"
] |
mp-7910 | mp-7910 | Al2HgTe4 | # generated using pymatgen
data_Al2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45547066
_cell_length_b 7.45547066
_cell_length_c 7.45547066
_cell_angle_alpha 130.13794112
_cell_angle_beta 130.13794112
_cell_angle_gamma 73.18633940
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Al2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28536400
_cell_length_b 6.28536400
_cell_length_c 11.97182400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5012331289023562,
4.173763636419614,
1.0782848524156843
],
[
2.234044678544306,
2.7825090909464087,
4.80602018271688
],
[
0,
0,
0
],
[
3.8381225040541045,
4.903176134538487,
-2.5614827073592594
],
[
1.865371219822724,
2.2005417495567854,
... | [
[
5.699667777828206,
0,
-2.6494504766807245
],
[
-1.231578420739594,
5.565018181892818,
-2.6494504778855115
],
[
0,
0,
7.455470659999999
]
] | [
13,
13,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.622917 | 1.3954 | 0 | 82 | 82 | [
"Al",
"Hg",
"Te"
] |
mp-1215521 | mp-1215521 | YbAlCu | # generated using pymatgen
data_YbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37526617
_cell_length_b 5.37526617
_cell_length_c 5.37526617
_cell_angle_alpha 119.24560090
_cell_angle_beta 118.11677526
_cell_angle_gamma 92.30251292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43644200
_cell_length_b 5.52754000
_cell_length_c 7.44750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5029849029803524,
3.816507926819918,
-0.18046237225607345
],
[
3.1510344336907985,
0.5745022010960076,
2.8065715092135055
],
[
4.740925223835311,
1.8795086974111458e-18,
0.15443068090438583
],
[
0.8240247653552231,
2.1955050639579627,
1.31305456847871... | [
[
4.740925223835311,
0,
-2.533202404095614
],
[
-3.092875693124865,
4.3910101279159255,
-0.2159546289469536
],
[
0,
0,
5.37526617
]
] | [
70,
70,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.322618 | 0 | 0.017849 | 74 | 74 | [
"Al",
"Cu",
"Yb"
] |
mp-982870 | mp-982870 | HfAlIr2 | # generated using pymatgen
data_HfAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48578784
_cell_length_b 4.48578784
_cell_length_c 4.48578784
_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_HfAlIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34386200
_cell_length_b 6.34386200
_cell_length_c 6.34386200
_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
],
[
2.5898708169515503,
1.8313152170635856,
4.4857878399999995
],
[
3.884806225427325,
2.746972825595378,
6.72868176
],
[
1.294935408475775,
0.9156576085317921,
2.2428939199999998
]
] | [
[
3.8848062254273255,
0,
2.2428939199999998
],
[
1.2949354084757745,
3.6626304341271703,
2.2428939199999998
],
[
0,
0,
4.48578784
]
] | [
72,
13,
77,
77
] | [
1,
1,
1
] | -0.925643 | 0 | 0.027841 | 225 | 225 | [
"Hf",
"Al",
"Ir"
] |
mp-1190264 | mp-1190264 | Ce5CuSn3 | # generated using pymatgen
data_Ce5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44920600
_cell_length_b 9.47945402
_cell_length_c 9.47739576
_cell_angle_alpha 120.00718914
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce5CuSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47739542
_cell_length_b 9.47739542
_cell_length_c 6.44920600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6131592443979998,
6.035912308798615,
3.485845470849333
],
[
1.6117662159019988,
2.1732118007805665,
8.223294820791718
],
[
1.6117662159019992,
8.208754711184397,
-2.227526643131472
],
[
4.837762244398,
2.1729409086243923,
1.2549115754564708
],
[
... | [
[
6.449206,
0,
3.9489997424709525e-16
],
[
-5.026472908693769e-16,
8.208853217423007,
-4.736638713694197
],
[
0,
0,
9.47739576
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
29,
29,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.47847 | 0 | 0.012021 | 193 | 193 | [
"Ce",
"Cu",
"Sn"
] |
mp-775331 | mp-775331 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25427617
_cell_length_b 7.76457906
_cell_length_c 5.26102891
_cell_angle_alpha 86.72019242
_cell_angle_beta 113.81046586
_cell_angle_gamma 74.06577110
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03679771
_cell_length_b 4.25427617
_cell_length_c 8.73839376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.0073414621080286,
3.739861948519312,
5.251407194677031
],
[
3.11248825889802,
1.3762656063491918,
8.400789066208917
],
[
3.8793002800034495,
0.9823604428969382,
5.7177195926009645
],
[
4.774140433297708,
3.34593316200183,
2.568329231759788
],
[
... | [
[
4.092115957286314,
0,
1.1633798703573048
],
[
1.7915599589248883,
4.724613045617333,
1.4651858839803766
],
[
0,
0,
7.762112701069062
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.467005 | 1.4973 | 0.026777 | 74 | 74 | [
"Li",
"V",
"O"
] |
mp-1221050 | mp-1221050 | NaFe2Mo2H3O10 | # generated using pymatgen
data_NaFe2Mo2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84386240
_cell_length_b 5.84522593
_cell_length_c 7.73354176
_cell_angle_alpha 68.23061848
_cell_angle_beta 68.22215495
_cell_angle_gamma 68.84027923
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaFe2Mo2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64250269
_cell_length_b 6.60733908
_cell_length_c 7.73354176
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.72256950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.4182767681589374,
2.6231703345110304,
6.039216484296636
],
[
6.082732473310878,
2.6281408135911084,
10.94694912893532
],
[
4.113388901275159,
5.196153511053175,
10.946749100682585
],
[
0.5598342600345834,
0.42919143094620693,
5.854019114195933
],
[... | [
[
5.426782181734289,
0,
2.1681242819877715
],
[
1.406010162658667,
5.243121392487074,
2.167828327817799
],
[
0,
0,
7.73354176
]
] | [
11,
26,
26,
42,
42,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.779003 | 2.8705 | 0 | 8 | 8 | [
"Fe",
"H",
"Mo",
"Na",
"O"
] |
mp-28747 | mp-28747 | Y3RuI3 | # generated using pymatgen
data_Y3RuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25448100
_cell_length_b 8.89334400
_cell_length_c 12.34491505
_cell_angle_alpha 86.21485049
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3RuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89334400
_cell_length_b 4.25448100
_cell_length_c 12.34491505
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.78514951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0636202499999996,
7.699859237682853,
1.0538293474100235
],
[
3.19086075,
1.1740849311451225,
10.703989125475113
],
[
1.0636202499999996,
7.990569648653657,
7.91937987675884
],
[
3.19086075,
0.883374520174319,
3.8384385961262972
],
[
3.190860749... | [
[
4.254481,
0,
2.6051182693416154e-16
],
[
-5.43372366108375e-16,
8.873944168827975,
-0.5870965771148624
],
[
0,
0,
12.34491505
]
] | [
39,
39,
39,
39,
39,
39,
44,
44,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.164592 | 0 | 0 | 11 | 11 | [
"I",
"Ru",
"Y"
] |
mp-510126 | mp-510126 | Ce3Ni2Sn7 | # generated using pymatgen
data_Ce3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.84644986
_cell_length_b 13.84644986
_cell_length_c 4.59159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.79986646
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61834200
_cell_length_b 27.30508400
_cell_length_c 4.59159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.295798000000001,
2.27683300584246,
-0.3851002068947653
],
[
3.228345238227913e-16,
0.8432251037137541,
4.985410844027522
],
[
1.4205677919476496e-15,
3.7104409079711655,
8.090838602182943
],
[
2.2957980000000004,
1.696076657376212,
10.027736274388376
... | [
[
4.591596,
0,
2.811541672188895e-16
],
[
1.743402315770441e-15,
4.553666011684921,
-0.7702004137895313
],
[
0,
0,
13.846449859999998
]
] | [
58,
58,
58,
28,
28,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.550279 | 0 | 0 | 65 | 65 | [
"Ce",
"Ni",
"Sn"
] |
mp-1224706 | mp-1224706 | Gd2GeMoO8 | # generated using pymatgen
data_Gd2GeMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73859832
_cell_length_b 6.73859832
_cell_length_c 6.73859832
_cell_angle_alpha 134.64093333
_cell_angle_beta 134.64093333
_cell_angle_gamma 66.08862287
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd2GeMoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19649000
_cell_length_b 5.19649000
_cell_length_c 11.29724801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3866815580638745,
1.1802500700235192,
1.365654850033371
],
[
1.9786871275303375,
2.360500140047039,
-2.003644309841892
],
[
0.5706926969968003,
3.5407502100705583,
1.3656548502828452
],
[
0,
0,
0
],
[
1.2605218835889371,
3.9113062430554226,... | [
[
4.794675988597412,
0,
-2.003644310091367
],
[
-0.837301733536737,
4.721000280094079,
-2.003644309592418
],
[
0,
0,
6.73859832
]
] | [
64,
64,
32,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.904839 | 2.5183 | 0 | 82 | 82 | [
"Gd",
"Ge",
"Mo",
"O"
] |
mp-1229119 | mp-1229119 | Al(Ni4Pt)3 | # generated using pymatgen
data_Al(Ni4Pt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62181900
_cell_length_b 3.62181900
_cell_length_c 14.50943000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Al(Ni4Pt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62181900
_cell_length_b 3.62181900
_cell_length_c 14.50943000
_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
],
[
1.8109095,
1.8109095,
2.2177245227205337e-16
],
[
1.8109095,
1.8109095,
3.60938031623
],
[
1.8109095,
1.8109095,
7.254715
],
[
1.8109095,
1.8109095,
10.90004968377
],
[
1.8109095,
0,
1.7692653847700002
],
... | [
[
3.621819,
0,
2.2177245227205337e-16
],
[
-2.2177245227205337e-16,
3.621819,
2.2177245227205337e-16
],
[
0,
0,
14.50943
]
] | [
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
78,
78,
78
] | [
1,
1,
1
] | -0.150794 | 0 | 0.026604 | 123 | 123 | [
"Al",
"Ni",
"Pt"
] |
mp-1183936 | mp-1183936 | Eu2Mg | # generated using pymatgen
data_Eu2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52424049
_cell_length_b 9.52424049
_cell_length_c 5.99750800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 156.54035600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87249800
_cell_length_b 18.65069401
_cell_length_c 5.99750800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3476810158214492,
1.499377,
1.674498536903436
],
[
2.964030235428659,
1.499377,
4.75109830247438
],
[
3.4439481085931933,
4.498131,
7.062474937603977
],
[
0.827598888985984,
4.498131,
3.985875172033033
],
[
1.6624852891490929,
1.499377,
... | [
[
3.7916291244146416,
0,
-0.7872670154925897
],
[
9.644728456416823e-16,
5.997508,
3.672414487530322e-16
],
[
0,
0,
9.524240490000002
]
] | [
63,
63,
63,
63,
12,
12
] | [
1,
1,
1
] | -0.014469 | 0 | 0.037091 | 63 | 63 | [
"Eu",
"Mg"
] |
mp-1247249 | mp-1247249 | Dy3Mg2CrS8 | # generated using pymatgen
data_Dy3Mg2CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79011992
_cell_length_b 7.68739852
_cell_length_c 7.79124910
_cell_angle_alpha 59.53639485
_cell_angle_beta 59.99946658
_cell_angle_gamma 59.54991878
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy3Mg2CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79068451
_cell_length_b 7.79068451
_cell_length_c 18.69915525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.456414075749767,
3.1734541860488994,
7.582230857511238
],
[
7.814207218068859,
3.1736128400370305,
13.294143813141693
],
[
3.358008544837721,
0.00008250007382952282,
9.555840258252246
],
[
1.1125052416279502,
0.7928447479710333,
5.73701634502962
],
... | [
[
6.715677913782813,
0,
3.7373057746862233
],
[
2.196823855722607,
6.346159525273816,
3.739463288174979
],
[
0,
0,
7.68739852
]
] | [
66,
66,
66,
12,
12,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.876838 | 1.0738 | 0.053703 | 166 | 166 | [
"Cr",
"Dy",
"Mg",
"S"
] |
mp-668 | mp-668 | PrGa2 | # generated using pymatgen
data_PrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30133802
_cell_length_b 4.30133802
_cell_length_c 4.35082400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30133802
_cell_length_b 4.30133802
_cell_length_c 4.35082400
_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
],
[
-1.257262441455862e-16,
2.483378667351076,
2.1754120000000006
],
[
2.150669000572868,
1.241689333675538,
2.175412000000001
]
] | [
[
4.301338001145736,
0,
1.218469887871129e-15
],
[
-2.150669000572869,
3.7250680010266146,
2.633809919121907e-16
],
[
0,
0,
4.350824
]
] | [
59,
31,
31
] | [
1,
1,
1
] | -0.693562 | 0 | 0 | 191 | 191 | [
"Pr",
"Ga"
] |
mp-1177243 | mp-1177243 | Li4TiFe3O8 | # generated using pymatgen
data_Li4TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09079100
_cell_length_b 5.66119120
_cell_length_c 6.54054105
_cell_angle_alpha 90.55332340
_cell_angle_beta 90.09979509
_cell_angle_gamma 90.06975257
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09079100
_cell_length_b 5.66119120
_cell_length_c 6.54054105
_cell_angle_alpha 90.55332340
_cell_angle_beta 90.09979509
_cell_angle_gamma 90.06975257
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.042031395673204,
0.45575524159403563,
4.051810183329164
],
[
2.553332631674504,
2.375176063999998,
0.8211717378343304
],
[
5.0462229236040645,
3.2742268558895993,
5.709382739258405
],
[
2.5569503311545168,
5.161810647917282,
2.4062284487177785
],
[... | [
[
5.090783278027587,
0,
0.008866895493210653
],
[
0.00698723446908359,
5.660922897987,
-0.05467105777619596
],
[
0,
0,
6.54054105
]
] | [
3,
3,
3,
3,
22,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.233947 | 1.4904 | 0.041946 | 1 | 1 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-977391 | mp-977391 | LiNd2Os | # generated using pymatgen
data_LiNd2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05828412
_cell_length_b 5.05828412
_cell_length_c 5.05828412
_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_LiNd2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15349400
_cell_length_b 7.15349400
_cell_length_c 7.15349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9204016983196097,
2.0650358446705073,
5.05828412
],
[
4.380602547479415,
3.0975537670057594,
7.58742618
],
[
1.4602008491598057,
1.0325179223352545,
2.529142060000001
],
[
0,
0,
0
]
] | [
[
4.380602547479414,
0,
2.5291420599999994
],
[
1.460200849159806,
4.130071689341011,
2.5291420599999994
],
[
0,
0,
5.05828412
]
] | [
3,
60,
60,
76
] | [
1,
1,
1
] | -0.0799 | 0 | 0 | 225 | 225 | [
"Li",
"Nd",
"Os"
] |
mp-9359 | mp-9359 | ZnSi(AgO2)2 | # generated using pymatgen
data_ZnSi(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57881800
_cell_length_b 5.53954500
_cell_length_c 8.87749451
_cell_angle_alpha 52.37256991
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnSi(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53954500
_cell_length_b 5.57881800
_cell_length_c 8.87749451
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.62743009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7379781418157743,
1.0808848298639995,
3.4908091716972254
],
[
5.507349881674588,
4.497933170136,
-0.07229153602563347
],
[
5.503683233491015,
1.7162898847920003,
1.696881005235674
],
[
2.734311493632201,
3.8625281152079998,
5.259981712958534
],
[
... | [
[
5.538743479717627,
0,
-0.094230955160593
],
[
-3.4160408033628196e-16,
5.578818,
3.4160408033628196e-16
],
[
0,
0,
7.031970460285127
]
] | [
30,
30,
14,
14,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.766808 | 0.6183 | 0.037362 | 7 | 7 | [
"Ag",
"O",
"Si",
"Zn"
] |
mp-1185774 | mp-1185774 | Mg2Sc | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45343521
_cell_length_b 8.45343521
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76735609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25967000
_cell_length_b 16.58966000
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.35502836339140736,
1.2946784999999998,
1.8068699708400278
],
[
2.4853808588870936,
1.2946784999999998,
4.1955824547457405
],
[
2.843482991690736,
3.8840355000000004,
6.018095969090852
],
[
0.7131304961950501,
3.8840355000000004,
3.6293834851851385
],... | [
[
3.1985113550821427,
0,
-0.6284692700691212
],
[
8.328007279597492e-16,
5.178714,
3.171047761899793e-16
],
[
0,
0,
8.45343521
]
] | [
12,
12,
12,
12,
21,
21
] | [
1,
1,
1
] | -0.034071 | 0 | 0.005373 | 63 | 63 | [
"Mg",
"Sc"
] |
mp-12802 | mp-12802 | AlCu3 | # generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
-1.842532274914728e-16,
3.009083559762,
1.842532274914728e-16
],
[
2.1199425,
1.5052234402379998,
2.590743
],
[
-1.8452743769972157e-16,
3.013561752306,
2.590743
],
[
2.1199425,
1.500745247694,
2.2170318304627481e-16
],
[
-4.580637301342544e-17,
... | [
[
4.239885,
0,
2.596180797001438e-16
],
[
-2.764215808959245e-16,
4.514307,
2.764215808959245e-16
],
[
0,
0,
5.181486
]
] | [
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.189439 | 0 | 0 | 59 | 59 | [
"Al",
"Cu"
] |
mp-753314 | mp-753314 | Eu2SeO2 | # generated using pymatgen
data_Eu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91315416
_cell_length_b 6.91315416
_cell_length_c 6.91315416
_cell_angle_alpha 146.81120340
_cell_angle_beta 146.81120340
_cell_angle_gamma 47.64340795
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94872000
_cell_length_b 3.94872000
_cell_length_c 12.64840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.180424380571388,
1.290353834095266,
3.961069322231646
],
[
2.267761534187933,
2.478951501354724,
0.6966180465522411
],
[
0,
0,
0
],
[
2.7541753733390535,
0.9423263338624973,
2.32884368429861
],
[
0.6940105414202683,
2.826979001587492,
2... | [
[
3.784257789298446,
0,
-1.127733395794722
],
[
-0.33607187453912424,
3.7693053354499892,
-1.1277333954213917
],
[
0,
0,
6.9131541599999995
]
] | [
63,
63,
34,
8,
8
] | [
1,
1,
1
] | -2.74924 | 0 | 0.043952 | 139 | 139 | [
"Eu",
"O",
"Se"
] |
mp-1183738 | mp-1183738 | CeSb3 | # generated using pymatgen
data_CeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76554600
_cell_length_b 4.76554600
_cell_length_c 4.76554600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76554600
_cell_length_b 4.76554600
_cell_length_c 4.76554600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.459027663772368e-16,
2.382773,
2.382773
],
[
2.382773,
0,
2.382773
],
[
2.382773,
2.382773,
2.918055327544736e-16
]
] | [
[
4.765546,
0,
2.918055327544736e-16
],
[
-2.918055327544736e-16,
4.765546,
2.918055327544736e-16
],
[
0,
0,
4.765546
]
] | [
58,
51,
51,
51
] | [
1,
1,
1
] | -0.698028 | 0 | 0 | 221 | 221 | [
"Ce",
"Sb"
] |
mp-1272139 | mp-1272139 | SnBr2 | # generated using pymatgen
data_SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40131500
_cell_length_b 4.40131560
_cell_length_c 6.85984700
_cell_angle_alpha 90.00001302
_cell_angle_beta 89.99998698
_cell_angle_gamma 120.00000303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40131530
_cell_length_b 4.40131530
_cell_length_c 6.85984700
_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,
3.4299235
],
[
-4.000000179379521e-7,
2.5411006120361104,
5.08552080083741
],
[
2.2006573492133312,
1.270550306018055,
1.7743271993256369
]
] | [
[
4.4013150984266804,
0,
-1.365508552829355e-13
],
[
-2.200658149213367,
3.811650918054165,
0.0000010001631827334984
],
[
0,
0,
6.859847
]
] | [
50,
35,
35
] | [
1,
1,
1
] | -1.135951 | 0 | 0 | 164 | 164 | [
"Br",
"Sn"
] |
mp-850915 | mp-850915 | LiFe2O2F3 | # generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37942334
_cell_length_b 5.37942334
_cell_length_c 10.21524674
_cell_angle_alpha 89.23003180
_cell_angle_beta 89.23003180
_cell_angle_gamma 41.91958171
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04695201
_cell_length_b 3.84857600
_cell_length_c 10.21524674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.82452931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.0811654207553653e-16,
1.3176318238050089,
0.567381926779853
],
[
1.9242880013508574,
3.705324023607748,
9.575575714900499
],
[
1.1868507654849355e-15,
1.3809210674824104,
4.601565053168205
],
[
7.636296996975194e-16,
1.8575192101083222,
7.627643377209... | [
[
3.8485760027017153,
0,
2.3565731414919853e-16
],
[
-1.9242880013508579,
5.0229558474127565,
-0.07228909831964941
],
[
0,
0,
10.21524674
]
] | [
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.321011 | 1.6418 | 0.073923 | 12 | 12 | [
"F",
"Fe",
"Li",
"O"
] |
mp-1187426 | mp-1187426 | ThMgHg2 | # generated using pymatgen
data_ThMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21264694
_cell_length_b 5.21264694
_cell_length_c 5.21264694
_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_ThMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37179600
_cell_length_b 7.37179600
_cell_length_c 7.37179600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.009523113999479,
2.1280542020466857,
5.212646939999999
],
[
4.514284670999218,
3.1920813030700295,
7.81897041
],
[
1.504761556999741,
1.0640271010233429,
2.6063234700000004
]
] | [
[
4.514284670999218,
0,
2.6063234700000004
],
[
1.5047615569997386,
4.256108404093373,
2.6063234700000004
],
[
0,
0,
5.212646939999999
]
] | [
90,
12,
80,
80
] | [
1,
1,
1
] | -0.303289 | 0.1188 | 0 | 225 | 225 | [
"Hg",
"Mg",
"Th"
] |
mp-1139 | mp-1139 | Co3Mo | # generated using pymatgen
data_Co3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11215243
_cell_length_b 5.11215243
_cell_length_c 4.08870700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11215243
_cell_length_b 5.11215243
_cell_length_c 4.08870700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.066530250000001,
0.7166616801537504,
3.87085798813602
],
[
1.0221767500000014,
3.7105919424176808,
1.3147820657580942
],
[
1.0221767500000005,
1.4333233603075008,
1.4009078938725402e-7
],
[
3.066530250000002,
2.9939302622639303,
2.556076507622074
],
... | [
[
4.088707,
0,
2.5036109701006885e-16
],
[
1.6950044641587928e-15,
4.427253622571431,
-2.5560757822871363
],
[
0,
0,
5.11215243
]
] | [
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.052671 | 0 | 0 | 194 | 194 | [
"Co",
"Mo"
] |
mp-20857 | mp-20857 | CoB | # generated using pymatgen
data_CoB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06477000
_cell_length_b 3.92169600
_cell_length_c 5.16898300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoB... | # generated using pymatgen
data_CoB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06477000
_cell_length_b 3.92169600
_cell_length_c 5.16898300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoB... | [
[
0.7661924999999999,
1.461623942592,
3.5005800191240004
],
[
2.2985775000000004,
2.460072057408,
1.6684029808760004
],
[
2.2985775000000004,
3.422471942592,
4.252894480876
],
[
0.7661925,
0.49922405740799997,
0.916088519124
],
[
0.7661924999999998... | [
[
3.06477,
0,
1.876630385311417e-16
],
[
-2.4013462268144893e-16,
3.921696,
2.4013462268144893e-16
],
[
0,
0,
5.168983
]
] | [
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.402078 | 0 | 0 | 62 | 62 | [
"Co",
"B"
] |
mp-754109 | mp-754109 | PrAsO4 | # generated using pymatgen
data_PrAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97415423
_cell_length_b 6.97415423
_cell_length_c 6.97415423
_cell_angle_alpha 136.23094134
_cell_angle_beta 136.23094134
_cell_angle_gamma 63.62349770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19905400
_cell_length_b 5.19905400
_cell_length_c 11.85305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.423691804617111,
1.1902953671731964,
1.549196076471649
],
[
0,
0,
0
],
[
0.622286978491686,
3.57088610151959,
1.5491960763451573
],
[
2.022989391554398,
2.380590734346393,
5.036273191408403
],
[
1.1534791404948632,
2.0226832009818185,
0... | [
[
4.8243942176798225,
0,
-1.9378810384651042
],
[
-0.7784154345710261,
4.7611814686927865,
-1.9378810387180883
],
[
0,
0,
6.97415423
]
] | [
59,
59,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.775528 | 3.801 | 0.01621 | 88 | 88 | [
"As",
"O",
"Pr"
] |
mp-1218418 | mp-1218418 | Sr3Se2(ClO3)2 | # generated using pymatgen
data_Sr3Se2(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26212267
_cell_length_b 7.26212267
_cell_length_c 6.78660897
_cell_angle_alpha 84.24815390
_cell_angle_beta 84.24815390
_cell_angle_gamma 45.68654389
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Se2(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38511201
_cell_length_b 5.63848200
_cell_length_c 6.78660897
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.24322343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.6355252299490757,
1.4309027437344706,
1.3837833373019877
],
[
1.2630653376825025,
5.315456255485097,
3.0139573060281446
],
[
4.819934823733553,
6.746358999219567,
-2.831248273577931
],
[
2.8797952940333245,
4.959342949352294,
-0.4000371588152451
],
... | [
[
5.196257111582478,
0,
-2.1889246939245095
],
[
-0.28651537618944367,
6.746358999219567,
-0.6801547651385186
],
[
0,
0,
7.26212267
]
] | [
38,
38,
38,
34,
34,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.471486 | 4.3173 | 0 | 5 | 5 | [
"Cl",
"O",
"Se",
"Sr"
] |
mp-1205533 | mp-1205533 | TlSnI3 | # generated using pymatgen
data_TlSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94777489
_cell_length_b 7.94777489
_cell_length_c 11.92035300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.99221264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64844200
_cell_length_b 15.20067399
_cell_length_c 11.92035300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.324220998883508,
3.8609863945650327,
8.94026475
],
[
7.237173979845673e-16,
3.7393506012834714,
2.980088250000002
],
[
0,
0,
0
],
[
0,
0,
5.9601765
],
[
1.7794823588203972e-15,
5.478566117391469,
11.252467541763002
],
[
2.324220... | [
[
4.648441997767013,
0,
1.3167964475904747e-15
],
[
-2.3242209988835034,
7.6003369958485045,
4.866608539691103e-16
],
[
0,
0,
11.920353
]
] | [
81,
81,
50,
50,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.807225 | 1.8624 | 0 | 63 | 63 | [
"I",
"Sn",
"Tl"
] |
mp-755139 | mp-755139 | Li5BiS4 | # generated using pymatgen
data_Li5BiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90907751
_cell_length_b 7.90907751
_cell_length_c 7.90907751
_cell_angle_alpha 151.09898227
_cell_angle_beta 125.59815819
_cell_angle_gamma 62.77069508
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li5BiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94732000
_cell_length_b 7.23067200
_cell_length_c 13.50370599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.112562361286938,
0.15860711223977048,
4.169338655570124
],
[
2.610122689504354,
3.918842499392254,
2.219594565842327
],
[
0.360573179618396,
2.455529023787958,
1.399225794003412
],
[
-0.14186649216418779,
6.215764410940443,
-0.5505182957243859
],
[... | [
[
3.8224408190606263,
0,
-0.9850286046291741
],
[
-0.8517449499378755,
6.374371523180212,
-3.305228545525087
],
[
0,
0,
7.90907751
]
] | [
3,
3,
3,
3,
3,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.251903 | 1.8367 | 0.045049 | 71 | 71 | [
"Bi",
"Li",
"S"
] |
mp-1205505 | mp-1205505 | ErSiRu2C | # generated using pymatgen
data_ErSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88679312
_cell_length_b 5.88679312
_cell_length_c 7.14239500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.57505762
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77719200
_cell_length_b 11.15124000
_cell_length_c 7.14239500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.2262018603885223e-16,
5.061960432081432,
5.35679625
],
[
1.8885959998912394,
0.5136595681404403,
1.7855987500000006
],
[
1.8885959998912396,
2.590778740543095,
5.35679625
],
[
2.2229410806603404e-16,
2.984841259678777,
1.7855987500000003
],
[
7... | [
[
3.777191999782479,
0,
1.0699914099326198e-15
],
[
-1.8885959998912394,
5.575620000221872,
3.6046211758253305e-16
],
[
0,
0,
7.142395
]
] | [
68,
68,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.597774 | 0 | 0 | 63 | 63 | [
"C",
"Er",
"Ru",
"Si"
] |
mp-1189871 | mp-1189871 | Zr5Sn3N | # generated using pymatgen
data_Zr5Sn3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48803171
_cell_length_b 8.48803171
_cell_length_c 5.81355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sn3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48803171
_cell_length_b 8.48803171
_cell_length_c 5.81355800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.8135580000000004,
2.4502837531178603,
4.244015756639308
],
[
5.813558000000001,
4.900567506235721,
-1.9672138556077988e-7
],
[
2.9067790000000016,
4.900567506235721,
-1.9672138556077988e-7
],
[
2.9067790000000007,
2.4502837531178603,
4.244015756639308
... | [
[
5.813558,
0,
3.559777598178744e-16
],
[
2.8143239042028865e-15,
7.35085125935358,
-4.244016150082078
],
[
0,
0,
8.48803171
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
7,
7
] | [
1,
1,
1
] | -0.889406 | 0 | 0 | 193 | 193 | [
"N",
"Sn",
"Zr"
] |
mp-1105392 | mp-1105392 | Ce3Bi4Pt3 | # generated using pymatgen
data_Ce3Bi4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71346610
_cell_length_b 8.71346610
_cell_length_c 8.71346610
_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_Ce3Bi4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06144400
_cell_length_b 10.06144400
_cell_length_c 10.06144400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.647905054132221,
0.8893144098103126,
0.7261221741146651
],
[
0.5134459140120193,
2.667943229430939,
-0.7261221750804859
],
[
0.5134459140120193,
4.4465720490515634,
3.6306108749195154
],
[
-2.5672295700601016,
6.225200868672189,
-0.7261221745975752
]... | [
[
8.215134624192322,
0,
-2.9044887012877605
],
[
-4.107567312096162,
7.114515278482502,
-2.9044886993561208
],
[
0,
0,
8.713466100000002
]
] | [
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.859825 | 0.2124 | 0 | 220 | 220 | [
"Bi",
"Ce",
"Pt"
] |
mp-1223377 | mp-1223377 | La2CoSn4 | # generated using pymatgen
data_La2CoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61045487
_cell_length_b 4.65081784
_cell_length_c 8.87446791
_cell_angle_alpha 74.82876948
_cell_angle_beta 90.00799554
_cell_angle_gamma 90.06781375
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2CoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65081784
_cell_length_b 17.13035133
_cell_length_c 4.61045487
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1527926200886678,
0.45700601647998446,
7.191165191367234
],
[
3.4622685878456214,
4.027925488608402,
2.915845567902333
],
[
1.154882130066575,
1.3617039461496145,
3.8571396158958122
],
[
1.1549387025268745,
2.014476703256849,
1.4542544626863567
],
... | [
[
4.610454825108499,
0,
0.0006433820523062041
],
[
0.005334732081942132,
4.488724477271681,
1.217140373431904
],
[
0,
0,
8.87446791
]
] | [
57,
57,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.598327 | 0 | 0.01195 | 38 | 38 | [
"Co",
"La",
"Sn"
] |
mp-1227546 | mp-1227546 | Ca2LaRuO6 | # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65444986
_cell_length_b 5.91143600
_cell_length_c 8.14967729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21030420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2LaRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65444986
_cell_length_b 5.91143600
_cell_length_c 9.90210868
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.61185293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.5681480640775725,
0.34283373082,
1.996273009239371
],
[
2.740942179056911,
2.61288426918,
6.081488962081175
],
[
2.828738230610343,
0.027198517036,
4.058400502430875
],
[
0.001532345589681019,
2.928519482964,
8.14361645527268
],
[
0.08382100007... | [
[
5.654411770041323,
0,
-0.02075461568360814
],
[
-3.6197105878822164e-16,
5.911436,
3.6197105878822164e-16
],
[
0,
0,
8.14967729
]
] | [
20,
20,
20,
20,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.860087 | 0.4835 | 0.000383 | 7 | 7 | [
"Ca",
"La",
"O",
"Ru"
] |
mp-21481 | mp-21481 | Pr3Pb | # generated using pymatgen
data_Pr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04549300
_cell_length_b 5.04549300
_cell_length_c 5.04549300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04549300
_cell_length_b 5.04549300
_cell_length_c 5.04549300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.5227465,
0,
2.5227465
],
[
-1.544736713142594e-16,
2.5227465,
2.5227465
],
[
2.5227465,
2.5227465,
3.089473426285188e-16
],
[
0,
0,
0
]
] | [
[
5.045493,
0,
3.089473426285188e-16
],
[
-3.089473426285188e-16,
5.045493,
3.089473426285188e-16
],
[
0,
0,
5.045493
]
] | [
59,
59,
59,
82
] | [
1,
1,
1
] | -0.331818 | 0 | 0.017072 | 221 | 221 | [
"Pr",
"Pb"
] |
mp-2495 | mp-2495 | PrS | # generated using pymatgen
data_PrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10663294
_cell_length_b 4.10663294
_cell_length_c 4.10663294
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrS... | # generated using pymatgen
data_PrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80765600
_cell_length_b 5.80765600
_cell_length_c 5.80765600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrS... | [
[
0,
0,
0
],
[
2.370965633371984,
1.6765258773175873,
4.106632940000001
]
] | [
[
3.5564484500579763,
0,
2.0533164700000004
],
[
1.1854828166859923,
3.3530517546351755,
2.0533164700000004
],
[
0,
0,
4.10663294
]
] | [
59,
16
] | [
1,
1,
1
] | -2.267152 | 0 | 0 | 225 | 225 | [
"Pr",
"S"
] |
mp-1009086 | mp-1009086 | BeSnP2 | # generated using pymatgen
data_BeSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66257567
_cell_length_b 6.66257567
_cell_length_c 6.66257567
_cell_angle_alpha 131.78804643
_cell_angle_beta 131.78804643
_cell_angle_gamma 70.56399119
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44233400
_cell_length_b 5.44233400
_cell_length_c 10.87757600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4959942838411061,
3.6503525146203653,
1.1084988708597
],
[
1.9865684010474771,
2.433568343080243,
4.439786706057765
],
[
3.477142518253848,
1.2167841715401215,
1.1084988712558292
],
[
0,
0,
0
],
[
2.71103656453471,
0.6083920857700601,
3... | [
[
4.967716635460219,
0,
-2.222788963546106
],
[
-0.9945798333652648,
4.867136686160487,
-2.222788964338364
],
[
0,
0,
6.66257567
]
] | [
4,
4,
50,
50,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.218712 | 0.9426 | 0.021911 | 122 | 122 | [
"Be",
"P",
"Sn"
] |
mp-567566 | mp-567566 | Ho7FeI12 | # generated using pymatgen
data_Ho7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74573406
_cell_length_b 9.74573406
_cell_length_c 9.74573441
_cell_angle_alpha 107.03202506
_cell_angle_beta 107.03202506
_cell_angle_gamma 107.03202563
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.67159011
_cell_length_b 15.67159011
_cell_length_c 10.86359970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.636603364515983,
1.8144882427710338,
2.014461035412375
],
[
5.045913352246047,
5.007004407527641,
1.1495045620335076
],
[
3.489691594643607,
4.419663259981206,
4.487908979569257
],
[
0.41237745609510834,
3.474211262004447,
2.88705840515257
],
[
... | [
[
9.318297737644123,
0,
-2.854585721406962
],
[
-3.8600069293029673,
8.481215669532089,
-2.854585721406962
],
[
0,
0,
9.74573441
]
] | [
67,
67,
67,
67,
67,
67,
67,
26,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.400939 | 0 | 0 | 148 | 148 | [
"Fe",
"Ho",
"I"
] |
mp-1213703 | mp-1213703 | Cs3Ca2Cl7 | # generated using pymatgen
data_Cs3Ca2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.71298496
_cell_length_b 14.71298496
_cell_length_c 14.71298496
_cell_angle_alpha 158.64509981
_cell_angle_beta 158.64509981
_cell_angle_gamma 30.38054183
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs3Ca2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45204000
_cell_length_b 5.45204000
_cell_length_c 28.39785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.633765257823389,
1.6929139768324704,
8.665150044207572
],
[
3.533418278895734,
3.6613418982279233,
4.027528347504172
],
[
2.583591768359562,
2.6771279375301966,
13.70283167585587
],
[
0.5012116358782183,
0.5193574656249831,
2.658321939452687
],
[
... | [
[
5.357642251771403,
0,
-1.0101532840926415
],
[
-0.19045871505227957,
5.354255875060394,
-1.010153284195614
],
[
0,
0,
14.71298496
]
] | [
55,
55,
55,
20,
20,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.582432 | 5.1855 | 0 | 139 | 139 | [
"Ca",
"Cl",
"Cs"
] |
mp-30580 | mp-30580 | SrGaCu2 | # generated using pymatgen
data_SrGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87659500
_cell_length_b 5.87659500
_cell_length_c 5.87659477
_cell_angle_alpha 42.78113329
_cell_angle_beta 42.78113329
_cell_angle_gamma 42.78112861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28666418
_cell_length_b 4.28666418
_cell_length_c 15.99008568
_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
],
[
2.8404334021051865,
1.8080904103737812,
4.501744361275276
],
[
1.0764731315966274,
0.6852337199042762,
3.128427573276547
],
[
4.604393672613744,
2.9309471008432855,
5.875061149274005
]
] | [
[
3.9913813277501484,
0,
1.5634469762752758
],
[
1.6894854764602238,
3.6161808207475614,
1.5634469762752758
],
[
0,
0,
5.87659477
]
] | [
38,
31,
29,
29
] | [
1,
1,
1
] | -0.257988 | 0 | 0 | 166 | 166 | [
"Sr",
"Ga",
"Cu"
] |
mp-1189771 | mp-1189771 | Tb7MnBr12 | # generated using pymatgen
data_Tb7MnBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25000635
_cell_length_b 9.25000635
_cell_length_c 9.25000722
_cell_angle_alpha 106.81585775
_cell_angle_beta 106.81585775
_cell_angle_gamma 106.81586035
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb7MnBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.85366023
_cell_length_b 14.85366023
_cell_length_c 10.40047751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.7899383142519687,
3.2576520168697094,
-0.5414569184178989
],
[
0.01396826068203964,
3.8743875253552917,
1.9178520562254766
],
[
2.85798372207329,
1.5898554350027596,
2.82728141199378
],
[
2.4602578504965718,
4.8300461116130755,... | [
[
8.854471134818759,
0,
-2.6759967110782696
],
[
-3.6042749700702186,
8.087698128482785,
-2.6759967110782696
],
[
0,
0,
9.25000722
]
] | [
65,
65,
65,
65,
65,
65,
65,
25,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.845238 | 0 | 0 | 148 | 148 | [
"Br",
"Mn",
"Tb"
] |
mp-21438 | mp-21438 | LaInAu | # generated using pymatgen
data_LaInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90234343
_cell_length_b 7.90234343
_cell_length_c 4.31956800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90234343
_cell_length_b 7.90234343
_cell_length_c 4.31956800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.159784000000001,
2.8341937552333483,
1.6363222148943448
],
[
2.1597840000000015,
4.009436731450611,
5.587493832668136
],
[
2.159784000000003,
6.843630486683961,
0.6785262501095216
],
[
2.6201309468340417e-15,
6.843630486683961,
-1.9914701339582996
],... | [
[
4.319568,
0,
2.6449725624496673e-16
],
[
2.6201309468340417e-15,
6.843630486683961,
-3.9511722811639998
],
[
0,
0,
7.90234343
]
] | [
57,
57,
57,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | -0.75455 | 0 | 0 | 189 | 189 | [
"Au",
"In",
"La"
] |
mp-1217163 | mp-1217163 | Ti5S8 | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41379000
_cell_length_b 5.94335000
_cell_length_c 11.88936686
_cell_angle_alpha 81.52748201
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94335000
_cell_length_b 3.41379000
_cell_length_c 11.88936686
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.47251799
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.5545848272101544e-16,
5.805077561440563,
11.015353012270731
],
[
1.7068949999999998,
2.981416334329159,
11.436324166023011
],
[
-1.8116319854296066e-16,
2.9586195573955454,
5.455123954676216
],
[
1.706895,
0.04648708406163381,
5.9732960002822395
],
... | [
[
3.41379,
0,
2.0903434982306214e-16
],
[
-3.59953583066348e-16,
5.8784881210968205,
-0.8756635384801487
],
[
0,
0,
11.88936686
]
] | [
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.667272 | 0 | 0.029364 | 6 | 6 | [
"S",
"Ti"
] |
mp-13972 | mp-13972 | Sm2SeO2 | # generated using pymatgen
data_Sm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95649150
_cell_length_b 3.95649150
_cell_length_c 6.98478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95649150
_cell_length_b 3.95649150
_cell_length_c 6.98478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.197141974506055e-16,
2.284281335550867,
2.0224936798020003
],
[
1.9782460020668922,
1.142140667775433,
4.962292320198
],
[
0,
0,
0
],
[
5.197141974506055e-16,
2.284281335550867,
4.369842771678001
],
[
1.9782460020668922,
1.142140667775433,
... | [
[
3.9564920041337825,
0,
1.1207829673826578e-15
],
[
-1.9782460020668897,
3.4264220033263,
2.422652325664355e-16
],
[
0,
0,
6.984786
]
] | [
62,
62,
34,
8,
8
] | [
1,
1,
1
] | -3.421143 | 2.2962 | 0 | 164 | 164 | [
"O",
"Se",
"Sm"
] |
mp-24092 | mp-24092 | GdH2 | # generated using pymatgen
data_GdH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75709592
_cell_length_b 3.75709592
_cell_length_c 3.75709592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31333601
_cell_length_b 5.31333601
_cell_length_c 5.31333601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
0,
0,
0
],
[
3.253740511174867,
2.3007419796731323,
5.635643880000001
],
[
1.0845801703916227,
0.7669139932243786,
1.8785479600000012
]
] | [
[
3.253740511174867,
0,
1.8785479600000006
],
[
1.0845801703916216,
3.067655972897509,
1.8785479600000003
],
[
0,
0,
3.7570959199999994
]
] | [
64,
1,
1
] | [
1,
1,
1
] | -0.779776 | 0 | 0 | 225 | 225 | [
"Gd",
"H"
] |
mp-7007 | mp-7007 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70281477
_cell_length_b 12.46126158
_cell_length_c 3.48479367
_cell_angle_alpha 85.99538084
_cell_angle_beta 78.12228961
_cell_angle_gamma 15.88232955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48290800
_cell_length_b 6.03692800
_cell_length_c 24.67795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7243649458197405,
2.5642153509332024,
0.24336717762132426
],
[
3.6839487829285082,
1.5582669466427845,
11.28136517598626
],
[
3.213510988318658,
1.5582669466427839,
2.1533651108125818
]
] | [
[
3.4487298829978283,
0,
0.48673435190659115
],
[
1.7243649465851714,
3.0184639979908447,
0.24336717791681417
],
[
0,
0,
12.461261580958345
]
] | [
41,
34,
34
] | [
1,
1,
1
] | -1.154166 | 0 | 0.001839 | 42 | 42 | [
"Nb",
"Se"
] |
mp-31024 | mp-31024 | Sc5CCl8 | # generated using pymatgen
data_Sc5CCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27303069
_cell_length_b 9.27303069
_cell_length_c 12.21018997
_cell_angle_alpha 51.06012307
_cell_angle_beta 51.06012307
_cell_angle_gamma 22.03662611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc5CCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.20418600
_cell_length_b 3.54457400
_cell_length_c 12.21018997
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.81478207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.0871404137132652,
3.1926694633823773,
3.8240534771005588
],
[
3.9117587959375006,
5.8253301676756815,
7.998507692130866
],
[
2.3335575687822425,
3.2807663017781827,
6.79736093036343
],
[
2.6653416408685233,
5.737233329279874,
5.025200238867995
],
[... | [
[
3.484039718764799,
0,
0.6522822059813755
],
[
1.5148594908859672,
9.017999631058057,
1.539474441097136
],
[
0,
0,
9.630804522152912
]
] | [
21,
21,
21,
21,
21,
6,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.179715 | 0 | 0 | 12 | 12 | [
"C",
"Cl",
"Sc"
] |
mp-1206030 | mp-1206030 | Tm2Ge6Pt | # generated using pymatgen
data_Tm2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05953000
_cell_length_b 4.07533500
_cell_length_c 11.14728757
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.49128702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05953000
_cell_length_b 21.92186801
_cell_length_c 4.07533500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1059187217901036,
2.0376675,
5.624984159734779
],
[
0.4666256675897641,
2.0376675,
2.519825273590441
],
[
1.9676275177732487,
2.0376675,
10.625374236904307
],
[
1.5116436297369005,
2.0376675,
8.16302678450556
],
[
3.960326684974482,
0,
... | [
[
3.9916652488431494,
0,
-0.7391835780629521
],
[
-2.4954229816015893e-16,
4.075335,
2.4954229816015893e-16
],
[
0,
0,
11.14728757
]
] | [
69,
69,
32,
32,
32,
32,
32,
32,
78
] | [
1,
1,
1
] | -0.500673 | 0 | 0.074993 | 38 | 38 | [
"Ge",
"Pt",
"Tm"
] |
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