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-1079626 | mp-1079626 | TbNiBC | # generated using pymatgen
data_TbNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60118700
_cell_length_b 3.60118700
_cell_length_c 7.53104200
_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_TbNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60118700
_cell_length_b 3.60118700
_cell_length_c 7.53104200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1025455331702648e-16,
1.8005935,
6.267852794298
],
[
1.8005935,
0,
1.263189205702
],
[
0,
0,
3.765521
],
[
1.8005935,
1.8005935,
3.765521
],
[
1.8005935,
0,
4.866340940182001
],
[
-1.1025455331702648e-16,
1.8005935,
2.6... | [
[
3.601187,
0,
2.2050910663405296e-16
],
[
-2.2050910663405296e-16,
3.601187,
2.2050910663405296e-16
],
[
0,
0,
7.531042
]
] | [
65,
65,
28,
28,
5,
5,
6,
6
] | [
1,
1,
1
] | -0.506122 | 0 | 0 | 129 | 129 | [
"B",
"C",
"Ni",
"Tb"
] |
mp-1189194 | mp-1189194 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62623700
_cell_length_b 5.67929500
_cell_length_c 7.88861300
_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_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62623700
_cell_length_b 5.67929500
_cell_length_c 7.88861300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8415872592199998,
2.8799193808449997,
1.9721532500000005
],
[
5.59776824078,
0.040271880845,
1.9721532500000005
],
[
2.78464974078,
2.7993756191549997,
5.9164597500000005
],
[
0.028468759219999654,
5.639023119155,
5.9164597500000005
],
[
2.8131... | [
[
5.626237,
0,
3.4450765666472033e-16
],
[
-3.4775652215817838e-16,
5.679295,
3.4775652215817838e-16
],
[
0,
0,
7.888613
]
] | [
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.819119 | 1.6607 | 0.026399 | 62 | 62 | [
"Na",
"Nb",
"O"
] |
mp-10755 | mp-10755 | TiFeSb | # generated using pymatgen
data_TiFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21808287
_cell_length_b 4.21808287
_cell_length_c 4.21808287
_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_TiFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96527000
_cell_length_b 5.96527000
_cell_length_c 5.96527000
_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
],
[
3.6529669206879736,
2.583037681068608,
6.327124305000001
],
[
2.4353112804586488,
1.722025120712406,
4.218082870000001
]
] | [
[
3.6529669206879736,
0,
2.1090414350000004
],
[
1.2176556402293246,
3.4440502414248098,
2.1090414350000004
],
[
0,
0,
4.21808287
]
] | [
22,
26,
51
] | [
1,
1,
1
] | -0.431605 | 0 | 0 | 216 | 216 | [
"Ti",
"Fe",
"Sb"
] |
mp-1176 | mp-1176 | TbTe | # generated using pymatgen
data_TbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37281622
_cell_length_b 4.37281622
_cell_length_c 4.37281622
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18409600
_cell_length_b 6.18409600
_cell_length_c 6.18409600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
2.524646621733762,
1.7851947463276507,
4.372816220000001
]
] | [
[
3.7869699326006425,
0,
2.1864081100000003
],
[
1.26232331086688,
3.5703894926553033,
2.1864081100000003
],
[
0,
0,
4.37281622
]
] | [
65,
52
] | [
1,
1,
1
] | -1.517878 | 0 | 0.002196 | 225 | 225 | [
"Tb",
"Te"
] |
mp-1220912 | mp-1220912 | NaPrS2 | # generated using pymatgen
data_NaPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11295200
_cell_length_b 7.11295200
_cell_length_c 7.11295169
_cell_angle_alpha 34.05912124
_cell_angle_beta 34.05912124
_cell_angle_gamma 34.05912023
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16627001
_cell_length_b 4.16627001
_cell_length_c 20.08166688
_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
],
[
2.8942644560936284,
1.7756155305868029,
4.77663045081233
],
[
1.418710551087975,
0.8703712207830394,
2.481107085570788
],
[
4.369818361099282,
2.680859840390567,
7.072153816053874
]
] | [
[
3.9835949441293987,
0,
1.22015460581233
],
[
1.8049339680578582,
3.5512310611736067,
1.22015460581233
],
[
0,
0,
7.11295169
]
] | [
11,
59,
16,
16
] | [
1,
1,
1
] | -2.026807 | 2.247 | 0 | 166 | 166 | [
"Na",
"Pr",
"S"
] |
mp-1226620 | mp-1226620 | CeCuSi | # generated using pymatgen
data_CeCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11292342
_cell_length_b 4.11292342
_cell_length_c 4.04682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11292342
_cell_length_b 4.11292342
_cell_length_c 4.04682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.091310297449645e-16,
2.3745976662238575,
-3.854342746407382e-7
],
[
2.0234120000000004,
1.187298833111929,
2.056461517282863
],
[
2.023412,
0,
1.2389825145781722e-16
]
] | [
[
4.046824,
0,
2.4779650291563443e-16
],
[
1.3636965446174465e-15,
3.5618964993357856,
-2.0564622881514123
],
[
0,
0,
4.11292342
]
] | [
58,
29,
14
] | [
1,
1,
1
] | -0.535023 | 0 | 0.00339 | 187 | 187 | [
"Ce",
"Cu",
"Si"
] |
mp-1294817 | mp-1294817 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16699505
_cell_length_b 7.97828458
_cell_length_c 5.11805869
_cell_angle_alpha 79.41469286
_cell_angle_beta 65.97673804
_cell_angle_gamma 74.85963651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16699505
_cell_length_b 4.32566305
_cell_length_c 8.29072404
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7266142034701957,
1.7518319587781501,
1.6238985177351304
],
[
2.6786157174508096,
4.0801401090547245,
6.082966569031887
],
[
2.497573097814691,
1.158470572640417,
6.753672907779235
],
[
3.449576515800426,
3.4867833796171124,
3.234617930814527
],
[
... | [
[
4.02243492835971,
0,
1.0880556023642918
],
[
1.904005120573971,
4.65670012115533,
0.9399884371947881
],
[
0,
0,
7.978123968249902
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.138971 | 0.4942 | 0.020899 | 74 | 74 | [
"Li",
"Mn",
"O"
] |
mp-754172 | mp-754172 | La3Ti2N3O4 | # generated using pymatgen
data_La3Ti2N3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75219623
_cell_length_b 10.75219623
_cell_length_c 10.75219623
_cell_angle_alpha 158.80460827
_cell_angle_beta 158.80460827
_cell_angle_gamma 30.15087535
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_La3Ti2N3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95491200
_cell_length_b 3.95491200
_cell_length_c 20.76430199
_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
],
[
0.6830178969037496,
0.7073623238320299,
3.6504857588793658
],
[
3.0683436353678215,
3.177706900606817,
5.647000328442165
],
[
1.5260613740511395,
1.5804539306401717,
8.156250866051034
],
[
2.2253001582204313,
2.3046152937986744,
... | [
[
3.887452058845643,
0,
-0.727355071436105
],
[
-0.13609052657407192,
3.8850692244388463,
-0.7273550712423633
],
[
0,
0,
10.75219623
]
] | [
57,
57,
57,
22,
22,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.810439 | 1.0263 | 0.057601 | 119 | 119 | [
"La",
"N",
"O",
"Ti"
] |
mp-1112028 | mp-1112028 | K2HgSbBr6 | # generated using pymatgen
data_K2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15177870
_cell_length_b 8.15177870
_cell_length_c 8.15177870
_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_K2HgSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52835600
_cell_length_b 11.52835600
_cell_length_c 11.52835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.353215813409628,
1.6639748592573658,
4.075889350000002
],
[
7.0596474402288845,
4.991924577772095,
12.22766805
],
[
4.706431626819258,
3.32794971851473,
8.151778700000003
],
[
0,
0,
0
],
[
3.4988930514629866,
5.035667148872253,
6.060260... | [
[
7.059647440228885,
0,
4.075889350000001
],
[
2.3532158134096264,
6.65589943702946,
4.0758893500000015
],
[
0,
0,
8.151778699999998
]
] | [
19,
19,
80,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.290146 | 0 | 0.063228 | 225 | 225 | [
"Br",
"Hg",
"K",
"Sb"
] |
mp-1013557 | mp-1013557 | Ba3SbN | # generated using pymatgen
data_Ba3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57358100
_cell_length_b 5.57358100
_cell_length_c 5.57358100
_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_Ba3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57358100
_cell_length_b 5.57358100
_cell_length_c 5.57358100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.706417032859626e-16,
2.7867905,
2.7867905
],
[
2.7867905,
0,
2.7867905
],
[
2.7867905,
2.7867905,
3.412834065719252e-16
],
[
0,
0,
0
],
[
2.7867905,
2.7867905,
2.7867905000000004
]
] | [
[
5.573581,
0,
3.412834065719252e-16
],
[
-3.412834065719252e-16,
5.573581,
3.412834065719252e-16
],
[
0,
0,
5.573581
]
] | [
56,
56,
56,
51,
7
] | [
1,
1,
1
] | -0.870744 | 0.1734 | 0.055228 | 221 | 221 | [
"Ba",
"N",
"Sb"
] |
mp-1025291 | mp-1025291 | Ti(NbSe2)2 | # generated using pymatgen
data_Ti(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20305294
_cell_length_b 7.20305294
_cell_length_c 6.39055139
_cell_angle_alpha 65.55182516
_cell_angle_beta 65.55182516
_cell_angle_gamma 28.17154463
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.97295000
_cell_length_b 3.50607400
_cell_length_c 6.39055139
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.25830274
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.0787218275646207,
3.912776023602101,
1.0813917595940472
],
[
0.6582891076778626,
1.8667959764423623,
2.623515872391463
],
[
0.04954438676072753,
2.5748224443078085,
0.19745197594591757
],
[
2.6874665484817553,
3.204749555736654... | [
[
3.4006550490227725,
0,
-0.8532878345808583
],
[
-0.6636441137802894,
5.779572000044463,
-2.644857473433634
],
[
0,
0,
7.20305294
]
] | [
22,
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.217596 | 0 | 0.032964 | 12 | 12 | [
"Ti",
"Nb",
"Se"
] |
mp-1219803 | mp-1219803 | PrAl3Ag | # generated using pymatgen
data_PrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31879200
_cell_length_b 4.31879200
_cell_length_c 6.35221163
_cell_angle_alpha 70.12653991
_cell_angle_beta 70.12653991
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31879200
_cell_length_b 4.31879200
_cell_length_c 11.13994801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.486255363082502,
3.9758591056072494,
3.292418635135661
],
[
2.9091192923237377,
1.0016750334035465,
1.6957874543706521
],
[
0.6129782010020811,
3.015059809936882,
1.6957874553560521
],
[
1.3925255493793696,
1.5880894566470931,
3.8523839072051675
],
... | [
[
4.061589335007832,
0,
-1.4681472722498345
],
[
-0.5306928476354812,
4.026769553066671,
-1.4681472702790346
],
[
0,
0,
6.352211629014601
]
] | [
59,
13,
13,
13,
47
] | [
1,
1,
1
] | -0.415081 | 0 | 0 | 107 | 107 | [
"Ag",
"Al",
"Pr"
] |
mp-1188861 | mp-1188861 | LiCSN | # generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_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_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9646957499999999,
2.344709846836,
11.124013274293999
],
[
0.96469575,
0.327988153164,
4.952467774294
],
[
2.89408725,
3.000686153164,
1.2190777257060004
],
[
2.8940872499999997,
5.017407846836,
7.390623225706
],
[
0.9646957499999999,
2.0823... | [
[
3.858783,
0,
2.36282312477711e-16
],
[
-3.2731110507875325e-16,
5.345396,
3.2731110507875325e-16
],
[
0,
0,
12.343091
]
] | [
3,
3,
3,
3,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.584694 | 3.8556 | 0.048847 | 62 | 62 | [
"C",
"Li",
"N",
"S"
] |
mp-1111567 | mp-1111567 | K2ScTlF6 | # generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60952649
_cell_length_b 6.60952649
_cell_length_c 6.60952649
_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_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34728200
_cell_length_b 9.34728200
_cell_length_c 9.34728200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9080059491087318,
1.3491639451590596,
3.3047632449999997
],
[
5.724017847326194,
4.047491835477176,
9.914289735
],
[
0,
0,
0
],
[
3.816011898217463,
2.6983278903181183,
6.60952649
],
[
2.7376069357812085,
4.223422813925918,
4.7416743039... | [
[
5.724017847326194,
0,
3.3047632449999993
],
[
1.9080059491087313,
5.396655780636234,
3.3047632450000006
],
[
0,
0,
6.6095264899999995
]
] | [
19,
19,
21,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.297337 | 4.7378 | 0.054022 | 225 | 225 | [
"F",
"K",
"Sc",
"Tl"
] |
mp-9210 | mp-9210 | La(PdO2)2 | # generated using pymatgen
data_La(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70778113
_cell_length_b 6.70778113
_cell_length_c 6.70778113
_cell_angle_alpha 126.88190948
_cell_angle_beta 126.88190948
_cell_angle_gamma 78.44342658
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99836400
_cell_length_b 5.99836400
_cell_length_c 10.39310201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.688875180859131,
1.2987973196911833,
0.6719030324884172
],
[
0,
0,
0
],
[
1.8444375904295656,
0.649398659845591,
3.689842081244209
],
[
3.8568069219408994,
3.2469932992279578,
-2.3460360162870844
],
[
1.1741164068374368,
3.2469932992279578,... | [
[
5.365381030206927,
0,
-2.6819875324918727
],
[
-1.3406423671842578,
5.195189278764733,
-2.681987532570714
],
[
0,
0,
6.707781130000001
]
] | [
57,
57,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.980157 | 0 | 0 | 88 | 88 | [
"La",
"O",
"Pd"
] |
mp-781614 | mp-781614 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75274000
_cell_length_b 5.59910383
_cell_length_c 7.77784625
_cell_angle_alpha 84.98136714
_cell_angle_beta 89.13495172
_cell_angle_gamma 87.14415107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75274000
_cell_length_b 5.59910383
_cell_length_c 7.77784625
_cell_angle_alpha 84.98136714
_cell_angle_beta 89.13495172
_cell_angle_gamma 87.14415107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6251823769719915,
4.57427131079137,
5.6713008060705
],
[
2.357583527885092,
2.6677896489482213,
7.9813141820147475
],
[
2.646709806861627,
1.0692406473022542,
2.6614041996195175
],
[
4.766577290282814,
1.9130331835059895,
5.479447369240147
],
[
... | [
[
4.752198321946177,
0,
0.07175386046725225
],
[
0.27160214473614047,
5.571021822143888,
0.48980795347972167
],
[
0,
0,
7.77784625
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.751842 | 0.5956 | 0.03539 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-976291 | mp-976291 | LiAlH4 | # generated using pymatgen
data_LiAlH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04741809
_cell_length_b 6.04741809
_cell_length_c 6.04741809
_cell_angle_alpha 135.54029871
_cell_angle_beta 135.54029871
_cell_angle_gamma 64.69184696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAlH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57575600
_cell_length_b 4.57575600
_cell_length_c 10.21812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5282839268051769,
3.1321117450605493,
1.2925948198448198
],
[
1.7640748047796109,
2.088074496707033,
-1.7311142252060092
],
[
2.9998656827540455,
1.0440372483535167,
1.2925948197431607
],
[
0,
0,
0
],
[
2.3450617753853,
0.6698960600335506,
... | [
[
4.235656560728479,
0,
-1.7311142253076686
],
[
-0.7075069511692573,
4.176148993414066,
-1.73111422510435
],
[
0,
0,
6.04741809
]
] | [
3,
3,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.25123 | 3.9597 | 0.020434 | 88 | 88 | [
"Li",
"Al",
"H"
] |
mp-568746 | mp-568746 | Bi2Pd | # generated using pymatgen
data_Bi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82332789
_cell_length_b 6.82332789
_cell_length_c 5.72834425
_cell_angle_alpha 78.02788363
_cell_angle_beta 78.02788363
_cell_angle_gamma 37.08872219
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93809001
_cell_length_b 4.34016600
_cell_length_c 5.72834425
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.63832809
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1999269761046323,
3.824375699332462,
2.7156950893910854
],
[
0.5162771909933156,
1.7651743003495932,
1.5390288670323973
],
[
1.6662832274221493,
1.1453323322348516,
4.967211475526526
],
[
2.0499209396757987,
4.444217667447204,
-0.7124875191030419
],
... | [
[
4.114814596135254,
0,
-1.38034117920563
],
[
-0.3986104290373058,
5.589549999682056,
-1.1882627543708875
],
[
0,
0,
6.82332789
]
] | [
83,
83,
83,
83,
46,
46
] | [
1,
1,
1
] | -0.239684 | 0 | 0 | 12 | 12 | [
"Bi",
"Pd"
] |
mp-4596 | mp-4596 | Sr2RuO4 | # generated using pymatgen
data_Sr2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01667232
_cell_length_b 7.01667232
_cell_length_c 7.01667232
_cell_angle_alpha 147.69935994
_cell_angle_beta 147.69935994
_cell_angle_gamma 46.32936979
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90349200
_cell_length_b 3.90349200
_cell_length_c 12.90194800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2111128955682933,
1.3173177153361846,
4.1822098929373945
],
[
2.223898536106008,
2.4189164771034797,
0.6628846334641048
],
[
0,
0,
0
],
[
2.8754515044659894,
3.127605378725436,
2.9128245688895418
],
[
0.5595599272083118,
0.608628813714229,
... | [
[
3.7494415941977692,
0,
-1.0857888966978266
],
[
-0.3144301625234681,
3.7362341924396647,
-1.085788896900675
],
[
0,
0,
7.01667232
]
] | [
38,
38,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.473797 | 0 | 0 | 139 | 139 | [
"O",
"Ru",
"Sr"
] |
mp-1187428 | mp-1187428 | Ti2FeRu | # generated using pymatgen
data_Ti2FeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28409270
_cell_length_b 4.28409270
_cell_length_c 4.28409270
_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_Ti2FeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05862200
_cell_length_b 6.05862200
_cell_length_c 6.05862200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7101331103674657,
2.623460281445573,
6.42613905
],
[
1.2367110367891552,
0.8744867604818575,
2.1420463499999998
],
[
2.47342207357831,
1.748973520963716,
4.2840927
],
[
0,
0,
0
]
] | [
[
3.7101331103674666,
0,
2.1420463499999998
],
[
1.236711036789155,
3.4979470419274312,
2.1420463499999998
],
[
0,
0,
4.2840927
]
] | [
22,
22,
26,
44
] | [
1,
1,
1
] | -0.575028 | 0 | 0.016949 | 225 | 225 | [
"Fe",
"Ru",
"Ti"
] |
mp-5957 | mp-5957 | EuTaO4 | # generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68774100
_cell_length_b 5.25857700
_cell_length_c 5.42987512
_cell_angle_alpha 83.25478565
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25857700
_cell_length_b 5.68774100
_cell_length_c 5.42987512
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.74521435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.47832224952143376,
4.044218246297417,
1.2623884272089994
],
[
-0.1594407498404779,
1.3480727487658055,
4.425352572791
],
[
2.469847750159522,
1.3480727487658057,
1.82479794503
],
[
2.1509662504785663,
4.044218246297417,
3.86294305497
],
[
3.15... | [
[
5.258577,
0,
3.2199497455599454e-16
],
[
-0.6377629993619116,
5.392290995063222,
3.3248395927389254e-16
],
[
0,
0,
5.687741
]
] | [
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.352761 | 0 | 0 | 13 | 13 | [
"Eu",
"O",
"Ta"
] |
mp-1218424 | mp-1218424 | Sr9CaSi6 | # generated using pymatgen
data_Sr9CaSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74929226
_cell_length_b 9.74929226
_cell_length_c 9.74929226
_cell_angle_alpha 131.41206755
_cell_angle_beta 131.41206755
_cell_angle_gamma 71.15920250
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr9CaSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02207600
_cell_length_b 8.02207600
_cell_length_c 15.85835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9302814685607146,
4.849812960105462,
3.012105573680739
],
[
1.2656689824607783,
0.3093034594325045,
6.2835044851972865
],
[
-0.4867802958026917,
3.8569767011568623,
5.105564698498198
],
[
4.682730746824184,
1.3021397183811037,
4.190045360379828
],
... | [
[
7.311693957491029,
0,
-3.300429489738237
],
[
-1.4897826510815881,
7.158310986889397,
-3.3004294890603987
],
[
0,
0,
9.74929226
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
20,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.377862 | 0 | 0.002689 | 87 | 87 | [
"Ca",
"Si",
"Sr"
] |
mp-1246726 | mp-1246726 | DyMg2Mn3S8 | # generated using pymatgen
data_DyMg2Mn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48356076
_cell_length_b 7.48981833
_cell_length_c 7.49152624
_cell_angle_alpha 59.18855718
_cell_angle_beta 59.18280161
_cell_angle_gamma 59.18840498
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyMg2Mn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39663803
_cell_length_b 7.39663803
_cell_length_c 18.45446933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.30577434377988,
3.0269381824322,
7.388088426000755
],
[
1.080856144334832,
0.7596780840393889,
5.580317344303038
],
[
7.530838097286609,
5.293780585911362,
9.196097520120423
],
[
3.216508095246679,
0.000006053549472694845,
9.306972735581585
],
[
... | [
[
6.4326773333272245,
0,
3.647150857278167
],
[
2.178972400752228,
6.0535494731928505,
3.6456468139903766
],
[
0,
0,
7.48356076
]
] | [
66,
12,
12,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.282067 | 0 | 0.072686 | 166 | 166 | [
"Dy",
"Mg",
"Mn",
"S"
] |
mp-1206284 | mp-1206284 | LaCBr | # generated using pymatgen
data_LaCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27266811
_cell_length_b 4.27266811
_cell_length_c 10.19668288
_cell_angle_alpha 86.35296712
_cell_angle_beta 86.35296712
_cell_angle_gamma 57.62630508
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48739000
_cell_length_b 4.11846600
_cell_length_c 10.19668288
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.16320019
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.392104399152884e-16,
1.0793194148302825,
1.4547934434458225
],
[
2.059232998842754,
2.654497135128143,
8.470106056001578
],
[
-1.976255466090677e-15,
3.1874098360375096,
0.09779091042818863
],
[
2.0592329988427545,
0.5464067139209164,
9.82710858901921... | [
[
4.118465997685511,
0,
2.521833100731386e-16
],
[
-2.059232998842757,
3.7338165499584255,
-0.2717833805525987
],
[
0,
0,
10.19668288
]
] | [
57,
57,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.298478 | 0 | 0.032695 | 12 | 12 | [
"Br",
"C",
"La"
] |
mp-22784 | mp-22784 | InNi3 | # generated using pymatgen
data_InNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72961400
_cell_length_b 3.72961400
_cell_length_c 3.72961400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_InNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72961400
_cell_length_b 3.72961400
_cell_length_c 3.72961400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
0
],
[
1.864807,
0,
1.8648070000000003
],
[
-1.1418649617887892e-16,
1.864807,
1.8648070000000003
],
[
1.8648069999999999,
1.864807,
2.2837299235775783e-16
]
] | [
[
3.729614,
0,
2.2837299235775783e-16
],
[
-2.2837299235775783e-16,
3.729614,
2.2837299235775783e-16
],
[
0,
0,
3.729614
]
] | [
49,
28,
28,
28
] | [
1,
1,
1
] | -0.041724 | 0 | 0.045653 | 221 | 221 | [
"In",
"Ni"
] |
mp-1097011 | mp-1097011 | IN2 | # generated using pymatgen
data_IN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15877875
_cell_length_b 7.15877875
_cell_length_c 7.15877875
_cell_angle_alpha 140.16855391
_cell_angle_beta 140.16855391
_cell_angle_gamma 57.59746282
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_IN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87709800
_cell_length_b 4.87709800
_cell_length_c 12.54672399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IN... | [
[
0.9958788656778914,
1.13643632637576,
2.7487279692245727
],
[
2.9876365970336747,
3.40930897912728,
1.087405157673721
],
[
2.1090076211171227,
4.179262773228079,
4.666789035078092
],
[
1.874507841594443,
0.3664825322749607,
-0.8306559081797985
],
[
... | [
[
4.585421616769367,
0,
-1.661322811138499
],
[
-0.6019061540578016,
4.54574530550304,
-1.661322811963208
],
[
0,
0,
7.158778749999999
]
] | [
53,
53,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.209955 | 0 | 0.009824 | 140 | 140 | [
"I",
"N"
] |
mp-16638 | mp-16638 | Nd2MgCu2 | # generated using pymatgen
data_Nd2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84244800
_cell_length_b 7.84244800
_cell_length_c 3.80604600
_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_Nd2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84244800
_cell_length_b 7.84244800
_cell_length_c 3.80604600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9030229999999997,
2.5761657435200003,
6.49738974352
],
[
1.9030229999999992,
6.497389743519999,
5.266282256480001
],
[
1.9030229999999997,
1.34505825648,
2.5761657435200003
],
[
1.9030229999999995,
5.26628225648,
1.3450582564800004
],
[
-2.4010... | [
[
3.806046,
0,
2.3305310256537936e-16
],
[
-4.802114420339781e-16,
7.842448,
4.802114420339781e-16
],
[
0,
0,
7.842448
]
] | [
60,
60,
60,
60,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.193888 | 0 | 0 | 127 | 127 | [
"Cu",
"Mg",
"Nd"
] |
mp-1217656 | mp-1217656 | TbU3(CoGe)8 | # generated using pymatgen
data_TbU3(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01699500
_cell_length_b 4.01699500
_cell_length_c 19.67836800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TbU3(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01699500
_cell_length_b 4.01699500
_cell_length_c 19.67836800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.0084975,
2.0084975,
4.9396245786240005
],
[
0,
0,
9.839184
],
[
2.0084975,
2.0084975,
14.738743421376
],
[
-1.2298500172352304e-16,
2.0084975,
2.5009434674880002
],
[
2.0084975,
0,
7.375078437407999
],
[... | [
[
4.016995,
0,
2.459700034470461e-16
],
[
-2.459700034470461e-16,
4.016995,
2.459700034470461e-16
],
[
0,
0,
19.678368
]
] | [
65,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.492423 | 0 | 0 | 123 | 123 | [
"Co",
"Ge",
"Tb",
"U"
] |
mp-1245855 | mp-1245855 | Sr2RuN2 | # generated using pymatgen
data_Sr2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92518300
_cell_length_b 3.94353100
_cell_length_c 6.93296643
_cell_angle_alpha 106.52324002
_cell_angle_beta 106.44418282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93435700
_cell_length_b 3.93435700
_cell_length_c 12.70061399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.110689040096561,
1.3473513744009924,
0.13975561867382888
],
[
0.32290586159118906,
2.41880891093911,
4.560508454261833
],
[
1.5512813048597849,
3.766160285340103,
1.7893533201361906
],
[
1.0551227459064194,
3.221953890268743,
0.10835146087374341
],
... | [
[
3.764627193655931,
0,
-1.1111452093562162
],
[
-0.3310322919681805,
3.766160285340103,
-1.1215574326632811
],
[
0,
0,
6.9329667149551595
]
] | [
38,
38,
44,
7,
7
] | [
1,
1,
1
] | -0.595645 | 0 | 0.047143 | 139 | 139 | [
"N",
"Ru",
"Sr"
] |
mp-1111201 | mp-1111201 | K2RbYBr6 | # generated using pymatgen
data_K2RbYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53662864
_cell_length_b 8.53662864
_cell_length_c 8.53662864
_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_K2RbYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.07261600
_cell_length_b 12.07261600
_cell_length_c 12.07261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.464312421637934,
1.7425320243024254,
4.268314320000003
],
[
7.392937264913801,
5.227596072907277,
12.804942960000002
],
[
4.928624843275868,
3.485064048604852,
8.536628640000002
],
[
0,
0,
0
],
[
3.6042047753907753,
5.358076870887042,
6... | [
[
7.392937264913803,
0,
4.268314320000001
],
[
2.464312421637932,
6.9701280972097015,
4.268314320000002
],
[
0,
0,
8.536628639999998
]
] | [
19,
19,
37,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.07106 | 3.7139 | 0.072548 | 225 | 225 | [
"Br",
"K",
"Rb",
"Y"
] |
mp-20800 | mp-20800 | ZrIn2 | # generated using pymatgen
data_ZrIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.14489161
_cell_length_b 14.14489161
_cell_length_c 14.14489161
_cell_angle_alpha 161.93087265
_cell_angle_beta 161.93087265
_cell_angle_gamma 25.66179444
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44235200
_cell_length_b 4.44235200
_cell_length_c 27.58338000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5935889118171724,
1.4358221346147528,
8.45588680773611
],
[
0.33088892408678827,
0.3393629036556805,
2.081024690259108
],
[
3.945432516222196,
4.046474020180608,
10.668699545006385
],
[
2.9318110636435963,
0.7570963273033916,
4.293837427217893
],
[... | [
[
4.387239255306277,
0,
-0.6975836876787432
],
[
-0.11091781499729167,
4.3858369238362895,
-0.6975836870557622
],
[
0,
0,
14.14489161
]
] | [
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.267258 | 0 | 0 | 141 | 141 | [
"Zr",
"In"
] |
mp-622565 | mp-622565 | Ho3Co | # generated using pymatgen
data_Ho3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19487900
_cell_length_b 6.90575100
_cell_length_c 9.35411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19487900
_cell_length_b 6.90575100
_cell_length_c 9.35411800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.189664811369,
1.2110615528700002,
0.6301401590700002
],
[
2.2274740573929996,
3.7396851505320003,
2.3385295000000004
],
[
0.869965442607,
0.286809650532,
2.3385295
],
[
5.102653688631,
4.663937052870001,
4.04691884093
],
[
2.0052141886309998,
... | [
[
6.194879,
0,
3.7932693692275784e-16
],
[
-4.228552928929317e-16,
6.905751,
4.228552928929317e-16
],
[
0,
0,
9.354118
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.170719 | 0 | 0 | 62 | 62 | [
"Co",
"Ho"
] |
mp-1069461 | mp-1069461 | HoSi3Ir | # generated using pymatgen
data_HoSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73710397
_cell_length_b 5.73710397
_cell_length_c 5.73710397
_cell_angle_alpha 137.25457190
_cell_angle_beta 137.25457190
_cell_angle_gamma 62.04659624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18158400
_cell_length_b 4.18158400
_cell_length_c 9.83291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2890279048448785,
3.8380278503126006,
2.6672853625065422
],
[
1.3676920785235338,
1.5959853305874647,
3.494837090912127
],
[
0.5758475463023104,
2.943966064247555,
1.4714520869785435
],
[
2.821042801119709,
1.0199284769508228,
1.4714520869215038
],
... | [
[
3.8940142736981347,
0,
-1.5239086508252537
],
[
-0.5963762359366608,
3.8480751745934643,
-1.5239086507111752
],
[
0,
0,
5.73710397
]
] | [
67,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.770431 | 0 | 0 | 107 | 107 | [
"Ho",
"Ir",
"Si"
] |
mp-24082 | mp-24082 | Ta2H | # generated using pymatgen
data_Ta2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93700149
_cell_length_b 2.93700149
_cell_length_c 4.80263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.34421500
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ta2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43836200
_cell_length_b 4.76251800
_cell_length_c 4.80263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
0.5441528585272687,
2.7877515558305435,
3.5308170775709997
],
[
-0.4621739432363657,
1.3938757779152717,
1.2718199224289999
],
[
0,
0,
0
]
] | [
[
2.93700149,
0,
1.7983947369097536e-16
],
[
-0.9243478864727314,
2.7877515558305435,
1.7983947369097536e-16
],
[
0,
0,
4.802637
]
] | [
73,
73,
1
] | [
1,
1,
1
] | -0.208138 | 0 | 0 | 21 | 21 | [
"Ta",
"H"
] |
mp-997098 | mp-997098 | CuPtO2 | # generated using pymatgen
data_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29913000
_cell_length_b 4.31172300
_cell_length_c 5.28664000
_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_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29913000
_cell_length_b 4.31172300
_cell_length_c 5.28664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3200844426900057e-16,
2.1558615,
1.3200844426900057e-16
],
[
0,
0,
2.64332
],
[
2.149565,
2.1558615,
2.6433200000000006
],
[
2.149565,
0,
1.3162289484045902e-16
],
[
1.0231886408699997,
3.2337922499999996,
1.3216600000000003
],
[
... | [
[
4.29913,
0,
2.6324578968091805e-16
],
[
-2.6401688853800114e-16,
4.311723,
2.6401688853800114e-16
],
[
0,
0,
5.28664
]
] | [
29,
29,
78,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.83245 | 0 | 0.00488 | 53 | 53 | [
"Cu",
"Pt",
"O"
] |
mp-91 | mp-91 | W | # generated using pymatgen
data_W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76038150
_cell_length_b 2.76038150
_cell_length_c 2.76038150
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural W
... | # generated using pymatgen
data_W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18741400
_cell_length_b 3.18741400
_cell_length_c 3.18741400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W
_ch... | [
[
0,
0,
0
]
] | [
[
2.6025126369206775,
0,
-0.9201271670746224
],
[
-1.301256318460339,
2.253842056743692,
-0.9201271664626888
],
[
0,
0,
2.7603815
]
] | [
74
] | [
1,
1,
1
] | 0 | 0 | 0 | 229 | 229 | [
"W"
] |
mp-1189374 | mp-1189374 | Ho6GaNi2 | # generated using pymatgen
data_Ho6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23660857
_cell_length_b 8.23660857
_cell_length_c 8.23660857
_cell_angle_alpha 112.84672222
_cell_angle_beta 109.35536657
_cell_angle_gamma 106.27850098
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11054400
_cell_length_b 9.52441000
_cell_length_c 9.88182600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6823827466644543,
5.117461592515354,
5.610876622814137
],
[
5.252860197712709,
1.5807602633089741,
-2.412871701443522
],
[
3.0349143546781794,
5.117461592515354,
0.717059847019365
],
[
0.5355630963700756,
1.5807602633089741,
2.480945074351251
],
[... | [
[
7.771084722621927,
0,
-2.7298283768549485
],
[
-4.2006072715736735,
6.698221855824328,
-2.308775271774435
],
[
0,
0,
8.23660857
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.367731 | 0 | 0.003081 | 71 | 71 | [
"Ga",
"Ho",
"Ni"
] |
mp-1103107 | mp-1103107 | Li | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51582021
_cell_length_b 8.51582021
_cell_length_c 5.40685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.78363463
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
... | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57535600
_cell_length_b 16.09323401
_cell_length_c 5.40685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
... | [
[
2.174590028069,
1.2856801056754965,
8.070407914883182
],
[
3.2322689719310005,
3.9824858856110037,
-1.379696372954568
],
[
4.878019528068999,
1.348402889967754,
-0.46714203891887485
],
[
0.5288394719310009,
3.919763101318747,
7.1578535808474895
],
[
... | [
[
5.406859,
0,
3.3107462838955296e-16
],
[
8.47185705284399e-16,
5.2681659912865,
-1.8251086680713853
],
[
0,
0,
8.51582021
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
1,
1,
1
] | 0.055379 | 0 | 0.055379 | 64 | 64 | [
"Li"
] |
mp-867328 | mp-867328 | KYSiS4 | # generated using pymatgen
data_KYSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63912100
_cell_length_b 6.42476900
_cell_length_c 8.69949069
_cell_angle_alpha 72.01493991
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KYSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42476900
_cell_length_b 6.63912100
_cell_length_c 8.69949069
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.98506009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.460830766128727,
6.493903506367001,
6.691804825856324
],
[
1.6500051338650086,
3.174343006367,
0.023916394999450308
],
[
1.4079243696867563,
3.311991902060001,
4.321921697492709
],
[
4.702911530306979,
6.6315524020600005,
2.3937995233630662
],
[
... | [
[
6.110835899993735,
0,
-1.9837694691442243
],
[
-4.0652891409009876e-16,
6.639121,
4.0652891409009876e-16
],
[
0,
0,
8.69949069
]
] | [
19,
19,
39,
39,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.709948 | 2.8295 | 0 | 4 | 4 | [
"K",
"S",
"Si",
"Y"
] |
mp-9333 | mp-9333 | La3TiSb5 | # generated using pymatgen
data_La3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58200857
_cell_length_b 9.58200857
_cell_length_c 6.32706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000390
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58200857
_cell_length_b 9.58200857
_cell_length_c 6.32706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.581766500000002,
5.128707954213962,
2.9610613834271957
],
[
4.745299500000002,
5.128707954213962,
-2.961060685227023
],
[
4.745299500000003,
8.298262514786865,
1.1311183484990455
],
[
1.5817665,
2.6794950608407737e-17,
3.6598865013457793
],
[
1... | [
[
6.327066,
0,
3.874210562447024e-16
],
[
3.1770468119591822e-15,
8.298262514786865,
-4.791003720155173
],
[
0,
0,
9.582008569999998
]
] | [
57,
57,
57,
57,
57,
57,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.115454 | 0 | 0 | 193 | 193 | [
"La",
"Sb",
"Ti"
] |
mp-12772 | mp-12772 | Hf2Al | # generated using pymatgen
data_Hf2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50506892
_cell_length_b 5.50506892
_cell_length_c 5.50506892
_cell_angle_alpha 102.99960048
_cell_angle_beta 102.99960048
_cell_angle_gamma 123.37466128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85400200
_cell_length_b 6.85400200
_cell_length_c 5.22192000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.752994276399913,
2.423255645682217,
5.8999799485224536
],
[
1.1493086918454023,
0.9580292730091732,
3.3717012876223817
],
[
4.142857874634503,
2.4232556456822176,
3.3200899371913675
],
[
5.746543459189014,
3.888482018355261,
5.848368598091438
],
[
... | [
[
4.597234767220115,
0,
2.4766673104025263
],
[
2.298617383814301,
4.846511291364434,
1.238333655311295
],
[
0,
0,
5.50506892
]
] | [
72,
72,
72,
72,
13,
13
] | [
1,
1,
1
] | -0.262791 | 0 | 0.043535 | 140 | 140 | [
"Hf",
"Al"
] |
mp-1105460 | mp-1105460 | Tb5(MoO6)2 | # generated using pymatgen
data_Tb5(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90604068
_cell_length_b 6.90604068
_cell_length_c 7.36431094
_cell_angle_alpha 74.43308573
_cell_angle_beta 74.43308573
_cell_angle_gamma 51.82182374
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb5(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42361601
_cell_length_b 6.03550800
_cell_length_c 7.36431094
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.35888451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.017754001061929,
2.3560694160069184,
1.933410416041359
],
[
7.593653240799042e-16,
3.572819770397599,
3.577570634752421
],
[
3.017754001061929,
2.2782349587678006,
5.375782753274698
],
[
8.753166610153377e-16,
3.6506542276367178,
0.1351982975190816
]... | [
[
6.035508002123857,
0,
3.695682778014609e-16
],
[
-3.0177540010619293,
5.928889186404518,
-1.8533298892062209
],
[
0,
0,
7.36431094
]
] | [
65,
65,
65,
65,
65,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.326996 | 0 | 0.002586 | 12 | 12 | [
"Mo",
"O",
"Tb"
] |
mp-1222469 | mp-1222469 | LiAl(SiO3)2 | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30045553
_cell_length_b 5.27044952
_cell_length_c 5.54064500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.81149118
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30045553
_cell_length_b 9.11129667
_cell_length_c 5.54064500
_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,
1.8468816666666668
],
[
1.3326580168505413,
2.2907923992585792,
1.846881666666667
],
[
2.635224759999999,
5.40229884203033e-16,
0.003784260534999486
],
[
-1.3025667431494588,
2.29079239925858,
3.68998091968
],
[
-0.8156487860571974,
3.5... | [
[
5.27044952,
0,
3.227219567367852e-16
],
[
-2.6051334862989157,
4.581584798517158,
3.2272196605777845e-16
],
[
0,
0,
5.540645
]
] | [
3,
13,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.227568 | 4.9935 | 0.000663 | 21 | 21 | [
"Al",
"Li",
"O",
"Si"
] |
mp-9988 | mp-9988 | Nb2CS | # generated using pymatgen
data_Nb2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34359817
_cell_length_b 3.34359817
_cell_length_c 11.58094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34359817
_cell_length_b 3.34359817
_cell_length_c 11.58094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6717990018642188,
0.9652136677552078,
6.886676051296001
],
[
2.5431360996970155e-17,
1.9304273355104156,
1.0962055512959987
],
[
2.5431360996970155e-17,
1.9304273355104156,
4.694264948704
],
[
1.6717990018642188,
0.9652136677552078,
10.484735448703999
... | [
[
3.343598003728437,
0,
9.471642274110798e-16
],
[
-1.671799001864219,
2.895641003265624,
2.0473633982627239e-16
],
[
0,
0,
11.580941
]
] | [
41,
41,
41,
41,
6,
6,
16,
16
] | [
1,
1,
1
] | -0.885376 | 0 | 0.024736 | 194 | 194 | [
"Nb",
"C",
"S"
] |
mp-1218105 | mp-1218105 | Ta2CuO6 | # generated using pymatgen
data_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57551363
_cell_length_b 6.57551363
_cell_length_c 6.57551363
_cell_angle_alpha 110.38187152
_cell_angle_beta 109.06106424
_cell_angle_gamma 108.97459332
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ta2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50717800
_cell_length_b 7.63113400
_cell_length_c 7.63921400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.096998428325394e-18,
2.935668923098685e-16,
3.287756815
],
[
3.107492585042857,
1.5986319327127652e-16,
-1.0737014068414035
],
[
1.526659332621204,
2.6772239302857574,
1.1450450575435043
],
[
-1.5808332524216528,
2.677223930285758,
-1.0690103506150919... | [
[
6.214985170085714,
0,
-2.1474028136828074
],
[
-3.1616665048433057,
5.354447860571516,
-2.1380207012301837
],
[
0,
0,
6.57551363
]
] | [
73,
73,
73,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.763897 | 0.2033 | 0.039947 | 71 | 71 | [
"Cu",
"O",
"Ta"
] |
mp-27263 | mp-27263 | Rb2MnBr4 | # generated using pymatgen
data_Rb2MnBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38221657
_cell_length_b 9.38221657
_cell_length_c 9.38221657
_cell_angle_alpha 146.49025262
_cell_angle_beta 146.49025262
_cell_angle_gamma 48.11914399
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2MnBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40936800
_cell_length_b 5.40936800
_cell_length_c 17.13421801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6949937381181892,
1.8562619347058398,
5.6301121791882265
],
[
3.01525863818704,
3.3021418943845644,
0.6333038419554279
],
[
0,
0,
0
],
[
0.7380729961051478,
0.8082960879993207,
2.4515923988692547
],
[
2.1203907504273793,
5.158403829090404,
... | [
[
5.179723251755698,
0,
-1.5594002747635831
],
[
-0.46947087545046956,
5.158403829090404,
-1.5594002740927644
],
[
0,
0,
9.38221657
]
] | [
37,
37,
25,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.66219 | 1.1486 | 0.017003 | 139 | 139 | [
"Rb",
"Mn",
"Br"
] |
mp-9539 | mp-9539 | EuMgF4 | # generated using pymatgen
data_EuMgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75317499
_cell_length_b 7.75317499
_cell_length_c 5.60793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.45177229
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuMgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08495000
_cell_length_b 14.95861201
_cell_length_c 5.60793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6284486929720745,
4.20594975,
1.871898549853259
],
[
1.3122067309090097,
1.40198325,
4.805148496244146
],
[
0.3492011803872226,
1.40198325,
1.2787341257287708
],
[
3.591454243493861,
4.20594975,
5.398312920368636
],
[
0,
0,
0
],
[
... | [
[
3.9406554238810836,
0,
-1.0761279439025946
],
[
9.018244075169048e-16,
5.607933,
3.433868599141407e-16
],
[
0,
0,
7.75317499
]
] | [
63,
63,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.892062 | 0.2464 | 0.058749 | 63 | 63 | [
"Eu",
"F",
"Mg"
] |
mp-54 | mp-54 | Co | # generated using pymatgen
data_Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50078359
_cell_length_b 2.50078359
_cell_length_c 4.03333100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co
... | # generated using pymatgen
data_Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50078359
_cell_length_b 2.50078359
_cell_length_c 4.03333100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co
... | [
[
1.2503920000613635,
0.7219139999716672,
3.0249982500000008
],
[
3.3312493505338426e-16,
1.443827999943334,
1.0083327500000006
]
] | [
[
2.500784000122727,
0,
7.08414451365551e-16
],
[
-1.250392000061363,
2.1657419999150016,
1.5312883094268632e-16
],
[
0,
0,
4.033331
]
] | [
27,
27
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Co"
] |
mp-1217010 | mp-1217010 | TiBe4Nb | # generated using pymatgen
data_TiBe4Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57583223
_cell_length_b 4.57583223
_cell_length_c 4.57583223
_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_TiBe4Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47120400
_cell_length_b 6.47120400
_cell_length_c 6.47120400
_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
],
[
2.641855327899095,
3.2681610500007743,
4.575832229999998
],
[
1.9818491978175818,
1.4013818091794592,
3.4326680793919033
],
[
1.9818491978175827,
1.4013818091794592,
5.718996380608093
],
[
3.961867588062123,
1.4013818091794588,
... | [
[
3.9627869546355985,
0,
2.2879161149999994
],
[
1.3209289848785317,
3.7361513706938916,
2.287916115
],
[
0,
0,
4.575832229999999
]
] | [
22,
4,
4,
4,
4,
41
] | [
1,
1,
1
] | -0.168037 | 0 | 0.037604 | 216 | 216 | [
"Be",
"Nb",
"Ti"
] |
mp-1186257 | mp-1186257 | Nd2ZnHg | # generated using pymatgen
data_Nd2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33909602
_cell_length_b 5.33909602
_cell_length_c 5.33909602
_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_Nd2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55062200
_cell_length_b 7.55062200
_cell_length_c 7.55062200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.62379278656439,
3.2695152341811227,
8.008644030000001
],
[
1.5412642621881318,
1.0898384113937076,
2.6695480100000024
],
[
0,
0,
0
],
[
3.0825285243762606,
2.179676822787415,
5.339096020000001
]
] | [
[
4.6237927865643895,
0,
2.6695480100000006
],
[
1.54126426218813,
4.3593536455748305,
2.6695480100000006
],
[
0,
0,
5.33909602
]
] | [
60,
60,
30,
80
] | [
1,
1,
1
] | -0.375908 | 0 | 0.01919 | 225 | 225 | [
"Hg",
"Nd",
"Zn"
] |
mp-756831 | mp-756831 | Li3Mn2NiO6 | # generated using pymatgen
data_Li3Mn2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99779840
_cell_length_b 6.53399996
_cell_length_c 5.98133275
_cell_angle_alpha 103.48992729
_cell_angle_beta 89.98772433
_cell_angle_gamma 103.26094176
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Mn2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71954785
_cell_length_b 2.99779840
_cell_length_c 5.98133275
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.86378742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6723185142342418,
4.839183407668393,
5.97757989023066
],
[
-0.15429118286197926,
2.8943441414341238,
7.1917128516584965
],
[
0.9087285790683571,
0.9771291791563931,
2.67909579701985
],
[
0.003557338154485542,
0.03051623235055921,
6.52037365281003
],
... | [
[
2.917863515746889,
0,
0.6876538013533904
],
[
-0.3275122636537736,
5.807085128555511,
1.3952919024664263
],
[
0,
0,
6.533999960000001
]
] | [
3,
3,
3,
25,
25,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.971003 | 0 | 0.042024 | 12 | 12 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-6963 | mp-6963 | Ba(SbPd)2 | # generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55270037
_cell_length_b 6.55270037
_cell_length_c 6.55270037
_cell_angle_alpha 137.25660992
_cell_angle_beta 137.25660992
_cell_angle_gamma 62.04346427
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77582800
_cell_length_b 4.77582800
_cell_length_c 11.23096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.3955834220616743,
2.795404912837458,
-0.4309916173046225
],
[
1.3707788468613367,
1.5995610453974811,
3.5029082216718908
],
[
0.6010603245313151,
3.2962244686762046,
1.5359583024102816
],
[
3.165301944391694,
1.0987414895587346... | [
[
4.4474227543218845,
0,
-1.7403918832696617
],
[
-0.6810604853988748,
4.394965958234939,
-1.7403918823630713
],
[
0,
0,
6.552700370000001
]
] | [
56,
51,
51,
46,
46
] | [
1,
1,
1
] | -0.860127 | 0 | 0.020106 | 139 | 139 | [
"Ba",
"Sb",
"Pd"
] |
mp-776005 | mp-776005 | Li4FeBi(TeO6)2 | # generated using pymatgen
data_Li4FeBi(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24111000
_cell_length_b 5.49953417
_cell_length_c 7.62376150
_cell_angle_alpha 86.09602722
_cell_angle_beta 89.98108368
_cell_angle_gamma 89.78933114
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li4FeBi(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24111000
_cell_length_b 5.49953417
_cell_length_c 7.62376150
_cell_angle_alpha 86.09602722
_cell_angle_beta 89.98108368
_cell_angle_gamma 89.78933114
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.658170683565673,
0.4808740055093341,
2.410088511455712
],
[
2.610580847507122,
0.49502978445590234,
5.858351294298181
],
[
5.211001357139575,
2.9480726472874594,
5.903860367030224
],
[
0.021761850538177026,
3.0579609964122145,
2.556761572088479
],
... | [
[
5.241109714358495,
0,
0.0017303632650882512
],
[
0.02009738177035557,
5.486736025801651,
0.37443285835230783
],
[
0,
0,
7.6237615
]
] | [
3,
3,
3,
3,
26,
83,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.76574 | 0.9098 | 0.035518 | 1 | 1 | [
"Bi",
"Fe",
"Li",
"O",
"Te"
] |
mp-1027569 | mp-1027569 | Mo3WS8 | # generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18725046
_cell_length_b 3.18725046
_cell_length_c 35.84580200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18725046
_cell_length_b 3.18725046
_cell_length_c 35.84580200
_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,
32.478877509743995
],
[
1.5936249997221852,
0.9200799998448611,
25.744419150598002
],
[
1.5936249997221852,
0.9200799998448611,
12.276004273534
],
[
0,
0,
19.010319249471998
],
[
0,
0,
24.177993449
],
[
0,
0,
10.7086... | [
[
3.1872499994443704,
0,
9.028744424190292e-16
],
[
-1.593624999722186,
2.760239999534583,
1.9516280369599644e-16
],
[
0,
0,
35.845802
]
] | [
42,
42,
42,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.187536 | 1.2423 | 0.002125 | 156 | 156 | [
"Mo",
"S",
"W"
] |
mp-1023129 | mp-1023129 | KCuCl3 | # generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85848700
_cell_length_b 4.85848700
_cell_length_c 4.85848700
_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_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85848700
_cell_length_b 4.85848700
_cell_length_c 4.85848700
_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
],
[
2.4292435,
2.4292435,
2.4292435000000006
],
[
-1.4874826383122567e-16,
2.4292435,
2.4292435
],
[
2.4292435,
0,
2.4292435
],
[
2.4292435,
2.4292435,
2.9749652766245135e-16
]
] | [
[
4.858487,
0,
2.9749652766245135e-16
],
[
-2.9749652766245135e-16,
4.858487,
2.9749652766245135e-16
],
[
0,
0,
4.858487
]
] | [
19,
29,
17,
17,
17
] | [
1,
1,
1
] | -1.449164 | 0 | 0.013924 | 221 | 221 | [
"K",
"Cu",
"Cl"
] |
mp-989525 | mp-989525 | Cs2RbPbF6 | # generated using pymatgen
data_Cs2RbPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02428846
_cell_length_b 7.02428846
_cell_length_c 7.02428846
_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_Cs2RbPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93384401
_cell_length_b 9.93384401
_cell_length_c 9.93384401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.083212249869872,
4.301480633280061,
10.53643269
],
[
2.027737416623289,
1.4338268777600216,
3.5121442299999974
],
[
4.055474833246581,
2.867653755520042,
7.024288459999999
],
[
0,
0,
0
],
[
5.156341587681033,
1.3107930610331902,
8.93104... | [
[
6.083212249869873,
0,
3.512144229999999
],
[
2.027737416623291,
5.735307511040081,
3.5121442300000005
],
[
0,
0,
7.02428846
]
] | [
55,
55,
37,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.756261 | 0 | 0 | 225 | 225 | [
"Cs",
"F",
"Pb",
"Rb"
] |
mp-1209691 | mp-1209691 | Sm12InCo6 | # generated using pymatgen
data_Sm12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55525885
_cell_length_b 8.55525885
_cell_length_c 8.55525885
_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_Sm12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87876200
_cell_length_b 9.87876200
_cell_length_c 9.87876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.234605355311112,
1.3415554261571436,
0.6441482523330601
],
[
0.7983823438986644,
5.643784173625957,
2.20760469703475
],
[
-2.347477117091335,
5.643784173625957,
-0.016853859566522255
],
[
6.380464816301112,
1.3415554261571438,
2.868606808934332
],
... | [
[
8.065975398419553,
0,
-2.851752951264379
],
[
-4.0329876992097775,
6.985339599783102,
-2.851752949367811
],
[
0,
0,
8.55525885
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
49,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.176629 | 0 | 0 | 204 | 204 | [
"Co",
"In",
"Sm"
] |
mp-1186451 | mp-1186451 | Pm2CoCu | # generated using pymatgen
data_Pm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92972786
_cell_length_b 4.92972786
_cell_length_c 4.92972786
_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_Pm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97168800
_cell_length_b 6.97168800
_cell_length_c 6.97168800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.269269560503896,
3.0188294569456176,
7.39459179
],
[
1.4230898535012995,
1.0062764856485407,
2.4648639300000017
],
[
2.846179707002597,
2.0125529712970796,
4.92972786
],
[
0,
0,
0
]
] | [
[
4.269269560503896,
0,
2.4648639300000004
],
[
1.4230898535012988,
4.0251059425941556,
2.4648639300000004
],
[
0,
0,
4.929727859999999
]
] | [
61,
61,
27,
29
] | [
1,
1,
1
] | -0.087364 | 0 | 0 | 225 | 225 | [
"Co",
"Cu",
"Pm"
] |
mp-56 | mp-56 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47855713
_cell_length_b 4.47855713
_cell_length_c 7.35202000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998720
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
... | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47855713
_cell_length_b 4.47855713
_cell_length_c 7.35202000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
... | [
[
2.2392789982375367,
1.2928479989166957,
5.514015000000001
],
[
3.523641379982153e-16,
2.5856959978333918,
1.8380050000000008
]
] | [
[
4.478557996475073,
0,
1.2686722267200964e-15
],
[
-2.239278998237535,
3.8785439967500874,
2.7423253270265285e-16
],
[
0,
0,
7.35202
]
] | [
56,
56
] | [
1,
1,
1
] | 0.015968 | 0 | 0.015968 | 194 | 194 | [
"Ba"
] |
mp-1210869 | mp-1210869 | LiGaPO4F | # generated using pymatgen
data_LiGaPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16741600
_cell_length_b 5.28773435
_cell_length_c 7.25549524
_cell_angle_alpha 107.10389090
_cell_angle_beta 108.75991166
_cell_angle_gamma 98.38948245
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiGaPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16741600
_cell_length_b 5.28773435
_cell_length_c 7.25549524
_cell_angle_alpha 107.10389090
_cell_angle_beta 108.75991166
_cell_angle_gamma 98.38948245
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2094676057420155,
0.6262592224355991,
4.535664203164557
],
[
2.3404512059236815,
4.24591260562769,
-0.49717718648047315
],
[
-0.6714878384783367,
2.4360859140316444,
2.8501724523957486
],
[
-0.6714878384783367,
2.4360859140316444,
-0.7775751676042516
... | [
[
4.89289448862237,
0,
-1.6618578881074137
],
[
-1.3429756769566734,
4.872171828063289,
-1.5551503352085032
],
[
0,
0,
7.25549524
]
] | [
3,
3,
31,
31,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.704359 | 0 | 0.031329 | 2 | 2 | [
"F",
"Ga",
"Li",
"O",
"P"
] |
mp-1105302 | mp-1105302 | SrP2 | # generated using pymatgen
data_SrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91229600
_cell_length_b 6.17399800
_cell_length_c 7.51034274
_cell_angle_alpha 53.40035315
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17399800
_cell_length_b 11.91229600
_cell_length_c 7.51034274
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.59964685
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.376752760204223,
4.129656904109773,
9.928648557784
],
[
2.339971236519937,
4.91453608998533,
3.972500557784
],
[
0.10106323761188421,
1.8998050919536296,
1.9836474422160002
],
[
2.13784476129617,
1.1149259060780718,
7.939795442216
],
[
-0.84809... | [
[
6.173998,
0,
3.78048344432108e-16
],
[
-1.696182002183894,
6.029461996063401,
3.83528825339066e-16
],
[
0,
0,
11.912296
]
] | [
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.788618 | 0.8089 | 0 | 14 | 14 | [
"P",
"Sr"
] |
mp-4072 | mp-4072 | Sm(SiRu)2 | # generated using pymatgen
data_Sm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70034380
_cell_length_b 5.70034380
_cell_length_c 5.70034380
_cell_angle_alpha 136.67049473
_cell_angle_beta 136.67049473
_cell_angle_gamma 62.94542569
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20885000
_cell_length_b 4.20885000
_cell_length_c 9.72352000
_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
],
[
2.088078658013806,
2.44824224868954,
-0.4438233097986676
],
[
1.2062313899061967,
1.4142889872132058,
3.0365618616097327
],
[
0.5149644187629988,
2.8968984269270597,
1.296369275976323
],
[
2.7793456291570044,
0.9656328089756866,
... | [
[
3.911536234354007,
0,
-1.553802624236046
],
[
-0.6172261864340041,
3.8625312359027473,
-1.5538026239528877
],
[
0,
0,
5.7003438
]
] | [
62,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.872813 | 0 | 0 | 139 | 139 | [
"Sm",
"Si",
"Ru"
] |
mp-1519288 | mp-1519288 | CaEuFeSbO6 | # generated using pymatgen
data_CaEuFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65071365
_cell_length_b 5.65071365
_cell_length_c 5.65071365
_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_CaEuFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99131588
_cell_length_b 7.99131588
_cell_length_c 7.99131588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.893661570411488,
3.4603412812699736,
8.476070475
],
[
1.6312205234704964,
1.1534470937566583,
2.825356825
],
[
0,
0,
0
],
[
3.2624410469409915,
2.306894187513316,
5.650713649999999
],
[
2.4499583243153946,
3.4559182730442553,
4.24345229... | [
[
4.893661570411489,
0,
2.8253568249999996
],
[
1.6312205234704953,
4.6137883750266315,
2.825356825
],
[
0,
0,
5.650713649999999
]
] | [
20,
63,
26,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.44935 | 0 | 0.075555 | 216 | 216 | [
"Ca",
"Eu",
"Fe",
"O",
"Sb"
] |
mp-9849 | mp-9849 | SmP5 | # generated using pymatgen
data_SmP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53905400
_cell_length_b 5.01287400
_cell_length_c 5.42726388
_cell_angle_alpha 77.90263718
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01287400
_cell_length_b 9.53905400
_cell_length_c 5.42726388
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.09736282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-0.3605580789136323,
1.8446387446044157,
7.1542905
],
[
4.2360210785205625,
3.462101256501488,
2.3847635000000005
],
[
0.4040379087642747,
4.762050900652393,
7.1542905
],
[
3.471425090842655,
0.544689100453511,
2.3847635000000005
],
[
2.001673779... | [
[
5.012874,
0,
3.0695000493144945e-16
],
[
-1.1374110003930706,
5.306740001105903,
3.323240669385022e-16
],
[
0,
0,
9.539054
]
] | [
62,
62,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.537326 | 0.0638 | 0 | 11 | 11 | [
"P",
"Sm"
] |
mp-13907 | mp-13907 | CdSnF6 | # generated using pymatgen
data_CdSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90733136
_cell_length_b 5.90733136
_cell_length_c 5.90733126
_cell_angle_alpha 55.73108931
_cell_angle_beta 55.73108931
_cell_angle_gamma 55.73107941
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52215243
_cell_length_b 5.52215243
_cell_length_c 14.91933522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.320230430448878,
2.2770397709327455,
5.534710239407521
],
[
0,
0,
0
],
[
1.933948560698551,
0.4994868900722653,
5.730522442747155
],
[
4.3733063221778945,
1.6241714818904502,
7.428016118328464
],
[
4.755538550745301,
1.059479280937755,
... | [
[
4.881841959233185,
0,
2.5810446094075195
],
[
1.758618901664571,
4.554079541865491,
2.5810446094075195
],
[
0,
0,
5.90733126
]
] | [
48,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.718254 | 3.8844 | 0 | 148 | 148 | [
"Cd",
"Sn",
"F"
] |
mp-973839 | mp-973839 | PdAu3 | # generated using pymatgen
data_PdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01903763
_cell_length_b 5.01903763
_cell_length_c 5.01903763
_cell_angle_alpha 131.29709673
_cell_angle_beta 131.29709673
_cell_angle_gamma 71.34147776
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13902600
_cell_length_b 4.13902600
_cell_length_c 8.15474601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.6349855359406074,
0.9227071165994898,
0.8028633252473855
],
[
0.36337499748571217,
2.76812134979847,
0.8028633247693437
],
[
1.4991802667131597,
1.8454142331989796,
-1.706655489991635
]
] | [
[
3.770790805168055,
0,
-1.7066554895135935
],
[
-0.7724302717417355,
3.69082846639796,
-1.7066554904696771
],
[
0,
0,
5.01903763
]
] | [
46,
79,
79,
79
] | [
1,
1,
1
] | -0.078826 | 0 | 0 | 139 | 139 | [
"Au",
"Pd"
] |
mp-620364 | mp-620364 | CaSmCuClO3 | # generated using pymatgen
data_CaSmCuClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92161800
_cell_length_b 3.92161800
_cell_length_c 13.57128300
_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_CaSmCuClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92161800
_cell_length_b 3.92161800
_cell_length_c 13.57128300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.960809,
0,
2.184976563
],
[
-1.2006492327946614e-16,
1.960809,
11.386306437
],
[
1.960809,
0,
5.577281604246
],
[
-1.2006492327946614e-16,
1.960809,
7.994001395753999
],
[
1.960809,
0,
9.809418351381
],
[
-1.2006492327946614e-16... | [
[
3.921618,
0,
2.4012984655893228e-16
],
[
-2.4012984655893228e-16,
3.921618,
2.4012984655893228e-16
],
[
0,
0,
13.571283
]
] | [
20,
20,
62,
62,
29,
29,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.717759 | 0 | 0.014656 | 129 | 129 | [
"Ca",
"Cl",
"Cu",
"O",
"Sm"
] |
mp-22398 | mp-22398 | FeF3 | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46086379
_cell_length_b 5.46086379
_cell_length_c 5.46086302
_cell_angle_alpha 58.02587932
_cell_angle_beta 58.02587932
_cell_angle_gamma 58.02588208
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29711570
_cell_length_b 5.29711570
_cell_length_c 13.57243434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.118072291426124,
2.1729533701720496,
5.299569664417257
],
[
0,
0,
0
],
[
3.469351627008033,
1.086476685086025,
3.709253731741682
],
[
2.50143445299434,
3.6402053661268035,
4.1594540870928345
],
[
4.94246693998906,
2.8786547443893458,
5.... | [
[
4.632381745355582,
0,
2.5691381544172573
],
[
1.6037628374966655,
4.345906740344099,
2.569138154417257
],
[
0,
0,
5.46086302
]
] | [
26,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.631723 | 2.4402 | 0.006918 | 167 | 167 | [
"F",
"Fe"
] |
mp-561256 | mp-561256 | Ba2TiOF6 | # generated using pymatgen
data_Ba2TiOF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47990073
_cell_length_b 7.47990073
_cell_length_c 7.32897958
_cell_angle_alpha 62.51077590
_cell_angle_beta 62.51077590
_cell_angle_gamma 78.24439598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2TiOF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60584400
_cell_length_b 9.43928200
_cell_length_c 7.32897958
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.51075632
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5648204449977254,
1.1756975749503453,
3.934455576928356
],
[
3.792198344949854,
1.149715161472171,
8.146930491587597
],
[
2.5686788053870098,
5.489945961247668,
2.5593865783124823
],
[
5.565707084519627,
2.781684087307884,
4.184276119437126
],
[
... | [
[
6.5015206416911395,
0,
3.3829234442595677
],
[
3.0990552310528,
6.634937047541989,
1.523936344042495
],
[
0,
0,
7.47990073
]
] | [
56,
56,
56,
56,
22,
22,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.989892 | 3.9638 | 0.010472 | 9 | 9 | [
"Ba",
"F",
"O",
"Ti"
] |
mp-28796 | mp-28796 | Sr5(AuO4)2 | # generated using pymatgen
data_Sr5(AuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80998457
_cell_length_b 6.80998457
_cell_length_c 6.80998457
_cell_angle_alpha 103.63000900
_cell_angle_beta 103.63000900
_cell_angle_gamma 121.91750567
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr5(AuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41990000
_cell_length_b 8.41990000
_cell_length_c 6.61166600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.780384320307566,
3.317249225366903,
3.2095614065650575
],
[
2.8901921602558476,
2.6365191629233484,
1.6047807033392005
],
[
4.500514745994185,
5.953768388290251,
5.514592245466648
],
[
7.0602538951713045,
5.953768388290252,
7.714515137969054
],
[
... | [
[
5.780384319961336,
0,
3.2095614063728135
],
[
2.8901921606020773,
5.953768388290252,
1.6047807035314445
],
[
0,
0,
6.80998457
]
] | [
38,
38,
38,
38,
38,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.34449 | 1.4284 | 0 | 139 | 139 | [
"Au",
"O",
"Sr"
] |
mp-1209864 | mp-1209864 | Nd3ZrSb5 | # generated using pymatgen
data_Nd3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50843589
_cell_length_b 9.50843589
_cell_length_c 6.36910300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999924
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50843589
_cell_length_b 9.50843589
_cell_length_c 6.36910300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.776827250000001,
3.1496566216475377,
1.8184550426582566
],
[
1.592275750000002,
5.084890472410493,
2.9357627931145727
],
[
4.77682725,
2.31849951806999e-16,
5.871525721126231
],
[
1.59227575,
3.7406028754087685e-16,
3.6369101688737704
],
[
4.77... | [
[
6.369103,
0,
3.899950801194902e-16
],
[
3.152652925415045e-15,
8.234547094058032,
-4.754218054227171
],
[
0,
0,
9.508435890000001
]
] | [
60,
60,
60,
60,
60,
60,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.067501 | 0 | 0.010744 | 193 | 193 | [
"Nd",
"Sb",
"Zr"
] |
mp-768863 | mp-768863 | PrAsO4 | # generated using pymatgen
data_PrAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18728715
_cell_length_b 6.18728715
_cell_length_c 6.18728715
_cell_angle_alpha 106.32744909
_cell_angle_beta 106.32744909
_cell_angle_gamma 115.96021935
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41893400
_cell_length_b 7.41893400
_cell_length_c 6.56116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6203609612669165,
1.2287156736446405,
1.354233211237586
],
[
0,
0,
0
],
[
1.302963603756675,
2.4574313472892815,
4.447876786003257
],
[
-1.0144337537535655,
3.686147020933922,
1.3542332107689279
],
[
1.1493430872437427,
4.162932936072294,
... | [
[
5.937758318777157,
0,
-1.7394103635280844
],
[
-3.3318311112638073,
4.914862694578563,
-1.7394103644654013
],
[
0,
0,
6.18728715
]
] | [
59,
59,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.791738 | 3.7283 | 0 | 141 | 141 | [
"As",
"O",
"Pr"
] |
mp-561920 | mp-561920 | CsAgF3 | # generated using pymatgen
data_CsAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38463414
_cell_length_b 6.38463414
_cell_length_c 6.38463414
_cell_angle_alpha 118.42505896
_cell_angle_beta 118.42505896
_cell_angle_gamma 92.75023494
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53601400
_cell_length_b 6.53601400
_cell_length_c 8.80995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.709509675385947,
1.3122936431131609,
-1.5195712981871627
],
[
-2.7161879029827665,
3.9368809293394826,
4.558713894583987
],
[
-0.8141310491202542,
5.2491745724526435,
1.3663968245877378
],
[
0.9966608862015902,
2.6245872862263218,
-1.6727457718015872
... | [
[
5.614905643046869,
0,
-3.0391425963818253
],
[
-3.621583870643689,
5.2491745724526435,
-0.30634894722134964
],
[
0,
0,
6.38463414
]
] | [
55,
55,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.132649 | 0 | 0 | 140 | 140 | [
"Ag",
"Cs",
"F"
] |
mp-862877 | mp-862877 | PmAg2Sn | # generated using pymatgen
data_PmAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04554064
_cell_length_b 5.04554064
_cell_length_c 5.04554064
_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_PmAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13547200
_cell_length_b 7.13547200
_cell_length_c 7.13547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.913044246711196,
2.0598333407459446,
5.045540639999999
],
[
1.4565221233555978,
1.0299166703729725,
2.522770319999999
],
[
4.369566370066794,
3.089750011118918,
7.568310959999997
],
[
0,
0,
0
]
] | [
[
4.369566370066794,
0,
2.522770319999999
],
[
1.4565221233555972,
4.11966668149189,
2.522770319999999
],
[
0,
0,
5.045540639999998
]
] | [
61,
47,
47,
50
] | [
1,
1,
1
] | -0.396857 | 0 | 0 | 225 | 225 | [
"Ag",
"Pm",
"Sn"
] |
mp-1105 | mp-1105 | BaO2 | # generated using pymatgen
data_BaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43247974
_cell_length_b 4.43247974
_cell_length_c 4.43247974
_cell_angle_alpha 128.29045629
_cell_angle_beta 128.29045629
_cell_angle_gamma 76.15497071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86593400
_cell_length_b 3.86593400
_cell_length_c 6.97829601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
0,
0,
0
],
[
1.0443921657687885,
1.326755732827439,
2.1551687787104026
],
[
1.617585077694837,
2.0549180140469043,
-1.0944914147145959
]
] | [
[
3.4789629064852345,
0,
-1.6859011878807713
],
[
-0.8169856630216096,
3.381673746874344,
-1.6859011881234212
],
[
0,
0,
4.43247974
]
] | [
56,
8,
8
] | [
1,
1,
1
] | -2.170194 | 2.2907 | 0 | 139 | 139 | [
"Ba",
"O"
] |
mp-1226985 | mp-1226985 | Cd2In3Ag3Te8 | # generated using pymatgen
data_Cd2In3Ag3Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60644700
_cell_length_b 6.60644700
_cell_length_c 12.99935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cd2In3Ag3Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60644700
_cell_length_b 6.60644700
_cell_length_c 12.99935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.3032235,
3.3032235,
6.499675
],
[
0,
0,
6.499675
],
[
3.3032235,
0,
3.2439097964
],
[
-2.0226410430716586e-16,
3.3032235,
9.755440203600001
],
[
3.3032235,
3.3032235,
4.045282086143317e-16
],
[
-2.0226410430716586e-16,
3.303... | [
[
6.606447,
0,
4.045282086143317e-16
],
[
-4.045282086143317e-16,
6.606447,
4.045282086143317e-16
],
[
0,
0,
12.99935
]
] | [
48,
48,
49,
49,
49,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.53852 | 1.1214 | 0.001908 | 81 | 81 | [
"Ag",
"Cd",
"In",
"Te"
] |
mp-1100772 | mp-1100772 | TiVRu2 | # generated using pymatgen
data_TiVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31026697
_cell_length_b 4.31026697
_cell_length_c 4.31026697
_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_TiVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09563801
_cell_length_b 6.09563801
_cell_length_c 6.09563801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.488533795408654,
1.7596591219453537,
4.310266969999999
],
[
0,
0,
0
],
[
3.73280069311298,
2.6394886829180315,
6.465400454999999
],
[
1.244266897704328,
0.8798295609726768,
2.155133485
]
] | [
[
3.732800693112979,
0,
2.1551334849999995
],
[
1.2442668977043274,
3.519318243890709,
2.1551334849999995
],
[
0,
0,
4.31026697
]
] | [
22,
23,
44,
44
] | [
1,
1,
1
] | -0.483528 | 0 | 0.014883 | 225 | 225 | [
"Ru",
"Ti",
"V"
] |
mp-770101 | mp-770101 | Li5MnO5 | # generated using pymatgen
data_Li5MnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92354501
_cell_length_b 5.14719249
_cell_length_c 5.78243180
_cell_angle_alpha 72.60035974
_cell_angle_beta 89.99702422
_cell_angle_gamma 67.59013985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5MnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51695761
_cell_length_b 3.92354501
_cell_length_c 5.78243180
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87115843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.961741607260913,
1.6033763129463443,
4.540213563511382
],
[
1.9784836882385464,
1.7579946116170944,
1.4051639015039585
],
[
0.01718923205126497,
2.636449341783083,
3.0505081807848424
],
[
0.00030050016705226795,
2.7894511702822253,
-0.07940173360639041... | [
[
3.923545004708181,
0,
-0.00020377778020951823
],
[
-1.9613634383143626,
4.502702427873541,
-1.5389859037205516
],
[
0,
0,
5.7824318
]
] | [
3,
3,
3,
3,
3,
25,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.987119 | 0 | 0.064319 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1218121 | mp-1218121 | Ta2GaCo3 | # generated using pymatgen
data_Ta2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90099014
_cell_length_b 4.90099014
_cell_length_c 7.63006400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90099014
_cell_length_b 4.90099014
_cell_length_c 7.63006400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4504950022182275,
1.4147940013569589,
4.277703820832
],
[
1.028879944533967e-15,
2.8295880027139177,
3.352360179168
],
[
1.028879944533967e-15,
2.8295880027139177,
0.4626718208319996
],
[
2.4504950022182275,
1.4147940013569589,
7.167392179168001
],
... | [
[
4.900990004436454,
0,
1.3883374753559337e-15
],
[
-2.450495002218226,
4.244382004070878,
3.0009909438018696e-16
],
[
0,
0,
7.630064
]
] | [
73,
73,
73,
73,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.283796 | 0 | 0.039519 | 194 | 194 | [
"Co",
"Ga",
"Ta"
] |
mp-1225930 | mp-1225930 | CsAlNiF6 | # generated using pymatgen
data_CsAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23604056
_cell_length_b 7.23604056
_cell_length_c 7.23604056
_cell_angle_alpha 120.79638248
_cell_angle_beta 119.07995562
_cell_angle_gamma 90.11354306
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14876400
_cell_length_b 7.33643400
_cell_length_c 10.22316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.2856064712633986,
5.2182006826355485,
8.884077593523454
],
[
1.0430000245462023,
0.7422624321469835,
5.400163430588345
],
[
1.0564519597721964,
2.980231557391266,
8.994505762845755
],
[
4.164303247904801,
2.980231557391266,
3.5241002317565817
],
[
... | [
[
6.215702576265209,
0,
3.531270059018929
],
[
2.112903919544393,
5.960463114782532,
3.516930404494234
],
[
0,
0,
7.236040560598637
]
] | [
55,
55,
13,
13,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.23446 | 5.4309 | 0 | 74 | 74 | [
"Al",
"Cs",
"F",
"Ni"
] |
mp-1288012 | mp-1288012 | Li2MnCrO4 | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11654266
_cell_length_b 7.82018099
_cell_length_c 5.21640178
_cell_angle_alpha 92.59679647
_cell_angle_beta 113.24075573
_cell_angle_gamma 105.25922322
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58623254
_cell_length_b 4.11654266
_cell_length_c 8.22944516
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.35186943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6579897042574,
1.7759251385589,
1.7427946601886752
],
[
2.5447133699366162,
4.12623183280607,
6.312399708538938
],
[
3.317177909025936,
3.5584082660564627,
3.481328785390411
],
[
2.430222562276914,
1.1559542202847848,
6.73227272157314
],
[
3.96... | [
[
3.971413823924271,
0,
1.0834185298134216
],
[
1.773350221284463,
4.724775892408115,
1.3197587414922058
],
[
0,
0,
7.82018099
]
] | [
3,
3,
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.2525 | 0 | 0.031746 | 8 | 8 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1114529 | mp-1114529 | Rb2YInI6 | # generated using pymatgen
data_Rb2YInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00265161
_cell_length_b 9.00265161
_cell_length_c 9.00265161
_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_Rb2YInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.73167200
_cell_length_b 12.73167200
_cell_length_c 12.73167200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.598841665226958,
1.8376585647121222,
4.501325804999999
],
[
7.796524995680876,
5.512975694136367,
13.503977414999998
],
[
0,
0,
0
],
[
5.197683330453918,
3.6753171294242435,
9.002651609999997
],
[
3.835568041508502,
5.601639044566597,
6... | [
[
7.796524995680876,
0,
4.501325804999999
],
[
2.5988416652269573,
7.350634258848489,
4.501325804999999
],
[
0,
0,
9.00265161
]
] | [
37,
37,
39,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.454902 | 2.6766 | 0.043311 | 225 | 225 | [
"I",
"In",
"Rb",
"Y"
] |
mp-1218291 | mp-1218291 | SrEuCoO4 | # generated using pymatgen
data_SrEuCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73387023
_cell_length_b 6.73387023
_cell_length_c 6.73387023
_cell_angle_alpha 147.12009091
_cell_angle_beta 147.12009091
_cell_angle_gamma 47.18600087
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81151000
_cell_length_b 3.81151000
_cell_length_c 12.34199401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.148633888942034,
2.344616562320643,
0.547810254483216
],
[
1.1965337692803182,
1.3056728311271024,
4.055030799632282
],
[
0.008917501287269501,
0.00973089055341237,
0.03022124682480798
],
[
2.8058190249764503,
3.061745321383423,
2.7749985178641605
],... | [
[
3.6556834822429707,
0,
-1.0786967970379762
],
[
-0.3182952759295352,
3.6418003568160078,
-1.0786967973901744
],
[
0,
0,
6.73387023
]
] | [
38,
63,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.47666 | 0 | 0.03434 | 107 | 107 | [
"Co",
"Eu",
"O",
"Sr"
] |
mp-1187247 | mp-1187247 | SrMoO3 | # generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73803727
_cell_length_b 5.73803727
_cell_length_c 5.73803727
_cell_angle_alpha 119.53709822
_cell_angle_beta 119.53709822
_cell_angle_gamma 90.80365695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77813800
_cell_length_b 5.77813800
_cell_length_c 8.05770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6719177305879398,
1.173904147598071,
2.8690186349971363
],
[
0.023450317938969678,
3.5217124427942137,
-0.040240855111298934
],
[
0,
0,
0
],
[
3.343835461175879,
2.3478082951961423,
-5.728306717855958e-12
],
[
-0.15351925267854777,
3.773759... | [
[
4.992302873824849,
0,
-2.828777779897294
],
[
-3.29693482529794,
4.695616590392285,
-0.08048171021686934
],
[
0,
0,
5.73803727
]
] | [
38,
38,
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.557289 | 0 | 0.040238 | 140 | 140 | [
"Mo",
"O",
"Sr"
] |
mp-11171 | mp-11171 | LiRhF6 | # generated using pymatgen
data_LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46280828
_cell_length_b 5.46280828
_cell_length_c 5.46280804
_cell_angle_alpha 56.43069711
_cell_angle_beta 56.43069711
_cell_angle_gamma 56.43070117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16548778
_cell_length_b 5.16548778
_cell_length_c 13.73075640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.086199613661276,
2.126699693512109,
5.173578337847058
],
[
0,
0,
0
],
[
4.050505435542019,
1.5322573553797656,
6.889749745797298
],
[
1.7735520087042282,
3.239465534346611,
6.299278397053919
],
[
4.34068794473841,
3.7495331888385546,
5.... | [
[
4.55170805529408,
0,
2.4421743178470585
],
[
1.620691172028472,
4.253399387024218,
2.4421743178470585
],
[
0,
0,
5.46280804
]
] | [
3,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.129233 | 0 | 0 | 148 | 148 | [
"F",
"Li",
"Rh"
] |
mp-1227175 | mp-1227175 | CaNdCrO4 | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57102574
_cell_length_b 6.57102574
_cell_length_c 5.59375625
_cell_angle_alpha 89.76219295
_cell_angle_beta 89.76219295
_cell_angle_gamma 49.13602836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaNdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.95228000
_cell_length_b 5.46411200
_cell_length_c 5.59375625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26147935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7143530258986421,
2.7166409639625826,
1.5625864521425292
],
[
4.2656978063440025,
2.877057035182053,
2.7598251971009584
],
[
1.791669741402118,
5.478322384214278,
3.9191250867969254
],
[
3.1883810908405263,
0.11537561493035743,
0.40328656244656624
],... | [
[
4.969436975582821,
0,
-2.2718309989522294
],
[
0.010613856659824238,
5.593697999144635,
0.023216908195721215
],
[
0,
0,
6.571025739999999
]
] | [
20,
20,
60,
60,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.148039 | 0 | 0.040711 | 12 | 12 | [
"Ca",
"Cr",
"Nd",
"O"
] |
mp-1188368 | mp-1188368 | Lu3Ge3Ru2 | # generated using pymatgen
data_Lu3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72117731
_cell_length_b 5.72117731
_cell_length_c 13.73413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.57643194
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23296000
_cell_length_b 10.63059400
_cell_length_c 13.73413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-7.760360004590733e-17,
0.8206605959151387,
8.427264622400001
],
[
2.1164800007035,
4.494636406048246,
5.306869377600001
],
[
-7.760360004590733e-17,
0.8206605959151387,
12.173936377599999
],
[
2.1164800007035,
4.494636406048246,
1.5601976224000034
],
... | [
[
4.232960001407001,
0,
1.1990999770079706e-15
],
[
-2.116480000703501,
5.315297001963385,
3.503210740022982e-16
],
[
0,
0,
13.734134
]
] | [
71,
71,
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.781632 | 0 | 0 | 63 | 63 | [
"Ge",
"Lu",
"Ru"
] |
mp-752944 | mp-752944 | CrOF | # generated using pymatgen
data_CrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04802100
_cell_length_b 13.57382600
_cell_length_c 3.94994200
_cell_angle_alpha 90.00000422
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04802100
_cell_length_b 3.94994200
_cell_length_c 6.78691300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | [
[
2.286012701979,
2.9624486001159918,
5.906935216053086
],
[
0.7620143940629998,
0.9874894499419979,
7.6668090500665445
],
[
2.286006605937,
2.9624762497099923,
12.693916085181051
],
[
0.762011346042,
0.9874815500579972,
0.8799231977191244
],
[
0.7... | [
[
3.048021,
0,
1.8663745806919573e-16
],
[
-2.418641913558841e-16,
3.9499419999999894,
-2.9092466184501503e-7
],
[
0,
0,
13.573826000000002
]
] | [
24,
24,
24,
24,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.652923 | 2.5519 | 0.013755 | 59 | 59 | [
"Cr",
"F",
"O"
] |
mp-1187654 | mp-1187654 | TmMg5 | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64847876
_cell_length_b 8.64847876
_cell_length_c 5.37069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.51901799
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22347800
_cell_length_b 16.99393801
_cell_length_c 5.37069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6983630449609254,
2.6853449999999994,
3.6817184063750807
],
[
0.004756844496134516,
5.37069,
0.025077732941407468
],
[
2.1038744122677753,
7.927024593756207e-34,
2.4429917927999796
],
[
1.0645070568696748,
7.927024593756207e-34,
5.61200260132971
],
... | [
[
3.167006988104613,
0,
-0.6007305283846689
],
[
8.636728233391813e-16,
5.37069,
3.288599158856349e-16
],
[
0,
0,
8.648478759999998
]
] | [
69,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.007456 | 0 | 0.022402 | 38 | 38 | [
"Mg",
"Tm"
] |
mp-2147 | mp-2147 | SrGe | # generated using pymatgen
data_SrGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23106330
_cell_length_b 6.23106330
_cell_length_c 4.22178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.15717353
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85360200
_cell_length_b 11.47811600
_cell_length_c 4.22178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.0554450000000002,
0.6117555146348951,
1.4467195210597048
],
[
3.1663350000000015,
3.858605652470667,
2.894020149116508
],
[
1.0554450000000006,
1.9187058350887096,
4.537481265617451
],
[
3.166335000000001,
2.551655332016852,
-0.19674159544123843
]
] | [
[
4.22178,
0,
2.5850946818521566e-16
],
[
1.71150848372789e-15,
4.470361167105562,
-1.890323629823787
],
[
0,
0,
6.2310633
]
] | [
38,
38,
32,
32
] | [
1,
1,
1
] | -0.620503 | 0 | 0 | 63 | 63 | [
"Ge",
"Sr"
] |
mp-3119 | mp-3119 | NdTiO3 | # generated using pymatgen
data_NdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50560400
_cell_length_b 5.73577500
_cell_length_c 7.85485600
_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_NdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50560400
_cell_length_b 5.73577500
_cell_length_c 7.85485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08352551828399966,
5.388112469925,
5.891142
],
[
2.8363275182840004,
3.215550030075,
1.9637140000000004
],
[
2.669276481716,
2.520224969925,
5.891142
],
[
5.4220784817159995,
0.34766253007500003,
1.9637140000000004
],
[
-1.7560746235948526e-16,... | [
[
5.505604,
0,
3.3712101579864323e-16
],
[
-3.512149247189705e-16,
5.735775,
3.512149247189705e-16
],
[
0,
0,
7.854856
]
] | [
60,
60,
60,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.566931 | 0 | 0.042002 | 62 | 62 | [
"Nd",
"O",
"Ti"
] |
mp-977366 | mp-977366 | NpSb3 | # generated using pymatgen
data_NpSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12482205
_cell_length_b 6.12482205
_cell_length_c 6.12482205
_cell_angle_alpha 137.34543754
_cell_angle_beta 137.34543754
_cell_angle_gamma 61.90698502
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45513200
_cell_length_b 4.45513200
_cell_length_c 10.50511201
_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
],
[
2.9543720791395756,
1.0253838549862861,
1.4421026309093752
],
[
0.563043499102609,
3.076151564958859,
1.4421026310372864
],
[
1.7587077891210923,
2.0507677099725727,
-1.6203083940266692
]
] | [
[
4.150036369158059,
0,
-1.6203083941545804
],
[
-0.6326207909158743,
4.1015354199451455,
-1.6203083938987577
],
[
0,
0,
6.12482205
]
] | [
93,
51,
51,
51
] | [
1,
1,
1
] | -0.292754 | 0 | 0 | 139 | 139 | [
"Np",
"Sb"
] |
mp-542634 | mp-542634 | Ta2Te3 | # generated using pymatgen
data_Ta2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87658997
_cell_length_b 7.87658997
_cell_length_c 12.57896593
_cell_angle_alpha 56.24452932
_cell_angle_beta 56.24452932
_cell_angle_gamma 25.75566522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.35694801
_cell_length_b 3.51095800
_cell_length_c 12.57896593
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.74926351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.650377462865845,
7.494588278853398,
9.969768391286035
],
[
1.4787514419365713,
0.17460451227563456,
1.7790796731041092
],
[
2.7841699890206475,
0.5064811611189526,
4.579909399423317
],
[
2.3449589157817683,
7.16271163001008,
7.168938664966829
],
[
... | [
[
3.46150235894754,
0,
0.5872201547992556
],
[
1.6676265458548767,
7.669192791129033,
0.6657125442405344
],
[
0,
0,
10.495915365350355
]
] | [
73,
73,
73,
73,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.609939 | 0 | 0 | 12 | 12 | [
"Ta",
"Te"
] |
mp-1219134 | mp-1219134 | SmNi3Sn2 | # generated using pymatgen
data_SmNi3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26517900
_cell_length_b 9.33809724
_cell_length_c 9.33809738
_cell_angle_alpha 59.97377790
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmNi3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33624659
_cell_length_b 9.33624659
_cell_length_c 4.26517900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1325895,
2.6959475751440802,
4.672948689308025
],
[
2.132589499999999,
5.388111420953865,
0.0002810983598837675
],
[
-4.949900068656204e-16,
8.083800279562267,
-4.664718301192151
],
[
-1.0197032263771598e-16,
1.6653017459190962,
2.5193264688638046
],... | [
[
4.265179,
0,
2.6116689050702544e-16
],
[
-4.950568395389582e-16,
8.08489173994716,
-4.665348123188782
],
[
0,
0,
9.33809738
]
] | [
62,
62,
62,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.452719 | 0 | 0.003516 | 189 | 189 | [
"Ni",
"Sm",
"Sn"
] |
mp-756940 | mp-756940 | LiTiV3O10 | # generated using pymatgen
data_LiTiV3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63688478
_cell_length_b 6.63688478
_cell_length_c 4.65273292
_cell_angle_alpha 88.53529006
_cell_angle_beta 88.53529006
_cell_angle_gamma 90.72426809
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTiV3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32646199
_cell_length_b 9.44510799
_cell_length_c 4.65273292
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.08486298
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.00004210263565660987,
0.0016253616470657587,
6.6352381892685095
],
[
2.196727937688701,
4.97531824534752,
1.5371184003038096
],
[
2.2827764452063075,
1.6534372817203804,
4.902386933432945
],
[
2.8461797235406294,
1.6587512191869096,
1.5658573736399675... | [
[
4.65121267890224,
0,
-0.11892956096266055
],
[
-0.1718474924761373,
6.634129171696975,
-0.08389371588224961
],
[
0,
0,
6.636884780000001
]
] | [
3,
22,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.533926 | 1.7758 | 0.0696 | 5 | 5 | [
"Li",
"O",
"Ti",
"V"
] |
mp-976182 | mp-976182 | PrErTl2 | # generated using pymatgen
data_PrErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45933104
_cell_length_b 5.45933104
_cell_length_c 5.45933104
_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_PrErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72066000
_cell_length_b 7.72066000
_cell_length_c 7.72066000
_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
],
[
3.1519462455392793,
2.228762564156305,
5.45933104
],
[
4.7279193683089185,
3.343143846234456,
8.18899656
],
[
1.5759731227696403,
1.1143812820781531,
2.7296655200000015
]
] | [
[
4.72791936830892,
0,
2.7296655199999997
],
[
1.5759731227696385,
4.457525128312606,
2.72966552
],
[
0,
0,
5.4593310399999995
]
] | [
59,
68,
81,
81
] | [
1,
1,
1
] | -0.349687 | 0 | 0.001015 | 225 | 225 | [
"Er",
"Pr",
"Tl"
] |
mp-1104253 | mp-1104253 | Lu3Ga8Cu3 | # generated using pymatgen
data_Lu3Ga8Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22415000
_cell_length_b 8.00583369
_cell_length_c 8.00583369
_cell_angle_alpha 72.71553691
_cell_angle_beta 74.70332961
_cell_angle_gamma 74.70332961
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu3Ga8Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22415000
_cell_length_b 9.49212400
_cell_length_c 12.18317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.323655431273337,
5.17068304031005,
7.515873928735215
],
[
3.2899133352638765,
2.317081136861585,
3.9830232930398997
],
[
1.428362901729443,
4.343914070923466,
2.7834259162446298
],
[
4.18520586480777,
3.1438501062481685,
8.... | [
[
4.074499986952843,
0,
1.1144025658716368
],
[
1.5390687795843705,
7.487764177171635,
2.378660965903478
],
[
0,
0,
8.00583369
]
] | [
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.434421 | 0 | 0 | 71 | 71 | [
"Cu",
"Ga",
"Lu"
] |
mp-567556 | mp-567556 | CdSb2Se3Br2 | # generated using pymatgen
data_CdSb2Se3Br2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06520543
_cell_length_b 11.06520543
_cell_length_c 12.77338069
_cell_angle_alpha 59.82881250
_cell_angle_beta 59.82881250
_cell_angle_gamma 21.32207507
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CdSb2Se3Br2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.74841401
_cell_length_b 4.09409000
_cell_length_c 12.77338069
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.75798476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.827459476365585,
1.5240872870529498,
7.656274848850957
],
[
2.539942355325899,
8.587822633548871,
9.31421617486592
],
[
4.256203737526101,
3.1303742898504656,
11.397832392241334
],
[
1.1111980941653823,
6.981535630751352,
5.572658631475543
],
[
... | [
[
4.033882124564093,
0,
0.6995483838115303
],
[
1.333519707127391,
10.11190992060182,
4.290661272629066
],
[
0,
0,
11.980281367276282
]
] | [
48,
48,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.800072 | 1.1506 | 0.001099 | 12 | 12 | [
"Br",
"Cd",
"Sb",
"Se"
] |
mp-7804 | mp-7804 | HfCo3B2 | # generated using pymatgen
data_HfCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82335615
_cell_length_b 4.82335615
_cell_length_c 3.05386400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82335615
_cell_length_b 4.82335615
_cell_length_c 3.05386400
_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
],
[
1.5269320000000008,
2.0885744355559352,
3.617517187227627
],
[
1.5269320000000008,
2.0885744355559352,
1.2058391122276269
],
[
1.5269320000000015,
4.1771488711118705,
1.494552535064031e-7
],
[
3.0538640000000004,
1.39238295703729... | [
[
3.053864,
0,
1.8699523863156664e-16
],
[
1.5992501418696949e-15,
4.1771488711118705,
-2.4116779255447467
],
[
0,
0,
4.82335615
]
] | [
72,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.580538 | 0 | 0.017694 | 191 | 191 | [
"Hf",
"Co",
"B"
] |
mp-21306 | mp-21306 | TiCoSi | # generated using pymatgen
data_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70929400
_cell_length_b 6.12662400
_cell_length_c 6.89515800
_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_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70929400
_cell_length_b 6.12662400
_cell_length_c 6.89515800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9273235,
0.09504844473599999,
5.579272256964001
],
[
2.7819705,
2.968263555264,
2.1316932569640006
],
[
0.9273234999999997,
3.158360444736,
4.763464743036
],
[
2.7819704999999995,
6.031575555263999,
1.3158857430360007
],
[
0.9273234999999997,
... | [
[
3.709294,
0,
2.271287512098241e-16
],
[
-3.7514752355896766e-16,
6.126624,
3.7514752355896766e-16
],
[
0,
0,
6.895158
]
] | [
22,
22,
22,
22,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.78947 | 0 | 0 | 62 | 62 | [
"Ti",
"Co",
"Si"
] |
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