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-1222090 | mp-1222090 | Mg6SiGe2 | # generated using pymatgen
data_Mg6SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83895697
_cell_length_b 7.83895697
_cell_length_c 7.83895697
_cell_angle_alpha 146.39317150
_cell_angle_beta 131.82927061
_cell_angle_gamma 60.01531439
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg6SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53231000
_cell_length_b 6.39811400
_cell_length_c 13.57642401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9730439843968142,
1.4412388946948456,
-1.3053271334969567
],
[
3.1565643635882275,
3.3811275445875184,
2.6138452672065178
],
[
-0.0013227843203757394,
5.306211462780337,
-0.00438032761603626
],
[
1.5772535499979932,
4.3463810036062815,
-2.6159660291338... | [
[
4.338790664096539,
0,
-1.310240254545094
],
[
-0.7884931297017312,
5.787619898301126,
-2.6110529080857017
],
[
0,
0,
7.83895697
]
] | [
12,
12,
12,
12,
12,
12,
14,
32,
32
] | [
1,
1,
1
] | -0.221972 | 0.2718 | 0.003925 | 71 | 71 | [
"Ge",
"Mg",
"Si"
] |
mp-1226524 | mp-1226524 | CeSiNi | # generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07482751
_cell_length_b 4.07482751
_cell_length_c 3.87119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07482751
_cell_length_b 4.07482751
_cell_length_c 3.87119500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8711950000000006,
1.1763014738957045,
2.037413592194461
],
[
1.935597500000001,
2.3526029477914077,
-3.2561107876361657e-7
],
[
1.9355975,
0,
1.1852116414063097e-16
]
] | [
[
3.871195,
0,
2.3704232828126193e-16
],
[
1.3510653010376185e-15,
3.5289044216871117,
-2.037414243416619
],
[
0,
0,
4.07482751
]
] | [
58,
14,
28
] | [
1,
1,
1
] | -0.710177 | 0 | 0.010793 | 187 | 187 | [
"Ce",
"Ni",
"Si"
] |
mp-753847 | mp-753847 | Ca5Mn4O9 | # generated using pymatgen
data_Ca5Mn4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72197345
_cell_length_b 8.72197345
_cell_length_c 9.90283086
_cell_angle_alpha 55.90449266
_cell_angle_beta 55.90449266
_cell_angle_gamma 22.00807081
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Mn4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.12321799
_cell_length_b 3.32966800
_cell_length_c 9.90283086
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82515141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8091626850951519,
5.416813535582179,
8.202832943032842
],
[
0.7359957885568912,
5.418369474973058,
4.97563160675899
],
[
0.36458903786017677,
2.606867614277567,
6.9015937969017696
],
[
2.545519052059964,
2.61212394838561,
4.384392598088213
],
[
... | [
[
3.269430938520134,
0,
0.6304841952338925
],
[
1.0889460853316169,
8.061862128902227,
3.145376972688312
],
[
0,
0,
8.79220214083203
]
] | [
20,
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.689934 | 2.0514 | 0.026386 | 8 | 8 | [
"Ca",
"Mn",
"O"
] |
mp-1185024 | mp-1185024 | LaAg3 | # generated using pymatgen
data_LaAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09919307
_cell_length_b 5.09919307
_cell_length_c 5.09919307
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21134800
_cell_length_b 7.21134800
_cell_length_c 7.21134800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
4.41603073742156,
3.1226052803590165,
7.648789605
],
[
1.4720102458071866,
1.040868426786338,
2.549596534999999
],
[
2.9440204916143737,
2.0817368535726772,
5.09919307
]
] | [
[
4.416030737421561,
0,
2.5495965350000005
],
[
1.4720102458071862,
4.163473707145355,
2.5495965350000005
],
[
0,
0,
5.099193069999999
]
] | [
57,
47,
47,
47
] | [
1,
1,
1
] | -0.195094 | 0 | 0.028977 | 225 | 225 | [
"Ag",
"La"
] |
mp-1217888 | mp-1217888 | TaO2F | # generated using pymatgen
data_TaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88904000
_cell_length_b 3.88904000
_cell_length_c 4.10909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88904000
_cell_length_b 3.88904000
_cell_length_c 4.10909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
-1.1906750969390056e-16,
1.94452,
1.1906750969390056e-16
],
[
1.94452,
0,
1.1906750969390056e-16
],
[
0,
0,
2.054548
]
] | [
[
3.88904,
0,
2.381350193878011e-16
],
[
-2.381350193878011e-16,
3.88904,
2.381350193878011e-16
],
[
0,
0,
4.109096
]
] | [
73,
8,
8,
9
] | [
1,
1,
1
] | -3.348635 | 1.5952 | 0.069911 | 123 | 123 | [
"F",
"O",
"Ta"
] |
mp-1112188 | mp-1112188 | K2AlInF6 | # generated using pymatgen
data_K2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27783401
_cell_length_b 6.27783401
_cell_length_c 6.27783401
_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_K2AlInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87819800
_cell_length_b 8.87819800
_cell_length_c 8.87819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8122545778006425,
1.281457501199201,
3.1389170049999997
],
[
5.436763733401932,
3.8443725035975964,
9.416751015
],
[
0,
0,
0
],
[
3.624509155601288,
2.562915002398398,
6.277834009999999
],
[
2.5627454435594474,
4.064475644003572,
4.4388... | [
[
5.436763733401932,
0,
3.1389170049999993
],
[
1.812254577800644,
5.1258300047967955,
3.1389170050000006
],
[
0,
0,
6.277834009999999
]
] | [
19,
19,
13,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.141248 | 3.9294 | 0.056998 | 225 | 225 | [
"Al",
"F",
"In",
"K"
] |
mp-1039357 | mp-1039357 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04892712
_cell_length_b 9.04892712
_cell_length_c 5.15430400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.00841872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14135000
_cell_length_b 17.82313800
_cell_length_c 5.15430400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8383803661018618,
1.2885759999999997,
4.756734830188558
],
[
2.2552855371002223,
3.865728,
3.746929868189214
],
[
1.8707614273276225,
1.2885759999999997,
1.565248020715768
],
[
2.929478866387342,
1.2885759999999997,
7.572113545392827
],
[
0.164... | [
[
3.093665903202083,
0,
-0.5452624216222277
],
[
1.973360695915397e-15,
5.154304,
3.1561009477161993e-16
],
[
0,
0,
9.04892712
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.005251 | 0 | 0.019822 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-605839 | mp-605839 | Li2B2Rh3 | # generated using pymatgen
data_Li2B2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85245600
_cell_length_b 5.80748300
_cell_length_c 9.57730400
_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_Li2B2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85245600
_cell_length_b 5.80748300
_cell_length_c 9.57730400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4262279999999998,
1.9793412009580003,
0.7100421639520001
],
[
1.4262279999999998,
3.8281417990420006,
8.867261836048
],
[
1.426228,
0.9244002990420002,
5.498694163952001
],
[
1.4262279999999998,
4.883082700958,
4.078609836048001
],
[
1.426228,
... | [
[
2.852456,
0,
1.7466255550543314e-16
],
[
-3.5560577335263345e-16,
5.807483,
3.5560577335263345e-16
],
[
0,
0,
9.577304
]
] | [
3,
3,
3,
3,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.489008 | 0 | 0 | 55 | 55 | [
"B",
"Li",
"Rh"
] |
mp-1189490 | mp-1189490 | U4Ge6Os7 | # generated using pymatgen
data_U4Ge6Os7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22391626
_cell_length_b 7.22391626
_cell_length_c 7.22391626
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U4Ge6Os7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34146000
_cell_length_b 8.34146000
_cell_length_c 8.34146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7026933917201985,
2.9491514635173806,
1.2039860430664286
],
[
-1.7026933917201996,
2.949151463517381,
-1.2039860430664284
],
[
3.405386783440397,
5.898302927034761,
-1.2039860438671437
],
[
3.4053867834403975,
4.954657034854259e-16,
-1.2039860438671437... | [
[
6.810773566880796,
0,
-2.407972087734287
],
[
-3.405386783440399,
5.898302927034761,
-2.407972086132857
],
[
0,
0,
7.223916260000001
]
] | [
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.355817 | 0 | 0 | 229 | 229 | [
"Ge",
"Os",
"U"
] |
mp-6391 | mp-6391 | Na2ZnSiO4 | # generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54705900
_cell_length_b 5.33837500
_cell_length_c 8.81905288
_cell_angle_alpha 53.00904966
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33837500
_cell_length_b 5.54705900
_cell_length_c 8.81905288
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.99095034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.2784718441888225,
3.7304970245619997,
5.2873682943409825
],
[
2.6307239712580253,
4.537222456109,
6.999588286723808
],
[
2.609311970753325,
1.8165619754380002,
1.7531641990009348
],
[
5.299883844693522,
1.009836543891,
3.4896724764655516
],
[
2... | [
[
5.338319746870993,
0,
0.024288285081791545
],
[
-3.396594024515759e-16,
5.547059,
3.396594024515759e-16
],
[
0,
0,
7.044119905598305
]
] | [
11,
11,
11,
11,
30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.492429 | 3.1933 | 0 | 7 | 7 | [
"Na",
"O",
"Si",
"Zn"
] |
mp-5921 | mp-5921 | TaAlNi2 | # generated using pymatgen
data_TaAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22776882
_cell_length_b 4.22776882
_cell_length_c 4.22776882
_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_TaAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97896800
_cell_length_b 5.97896800
_cell_length_c 5.97896800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.440903466298506,
1.7259793932414231,
4.227768819999999
],
[
0,
0,
0
],
[
3.661355199447759,
2.588969089862135,
6.341653229999999
],
[
1.2204517331492526,
0.8629896966207107,
2.113884409999999
]
] | [
[
3.6613551994477596,
0,
2.1138844099999994
],
[
1.2204517331492526,
3.451958786482847,
2.1138844099999994
],
[
0,
0,
4.22776882
]
] | [
73,
13,
28,
28
] | [
1,
1,
1
] | -0.457946 | 0 | 0.014143 | 225 | 225 | [
"Ta",
"Al",
"Ni"
] |
mp-996954 | mp-996954 | CuPtO2 | # generated using pymatgen
data_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98419500
_cell_length_b 3.14176200
_cell_length_c 5.30488700
_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 2.98419500
_cell_length_b 3.14176200
_cell_length_c 5.30488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4920975,
1.570881,
2.6524435
],
[
0,
0,
0
],
[
-9.618871942456966e-17,
1.570881,
3.967901634277
],
[
-9.618871942456966e-17,
1.570881,
1.3369853657230002
]
] | [
[
2.984195,
0,
1.827292427390768e-16
],
[
-1.9237743884913933e-16,
3.141762,
1.9237743884913933e-16
],
[
0,
0,
5.304887
]
] | [
29,
78,
8,
8
] | [
1,
1,
1
] | -0.81356 | 0 | 0.023769 | 47 | 47 | [
"Cu",
"Pt",
"O"
] |
mp-555112 | mp-555112 | Li2CrF6 | # generated using pymatgen
data_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67729900
_cell_length_b 4.67729900
_cell_length_c 9.04122600
_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_Li2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67729900
_cell_length_b 4.67729900
_cell_length_c 9.04122600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3386495,
2.3386495,
3.0275358971340003
],
[
0,
0,
1.4930771028660001
],
[
2.3386495,
2.3386495,
6.013690102866
],
[
0,
0,
7.548148897134
],
[
0,
0,
4.520613
],
[
2.3386495,
2.3386495,
2.864019624502558e-16
],
[
0... | [
[
4.677299,
0,
2.864019624502558e-16
],
[
-2.864019624502558e-16,
4.677299,
2.864019624502558e-16
],
[
0,
0,
9.041226
]
] | [
3,
3,
3,
3,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.947815 | 1.5229 | 0 | 136 | 136 | [
"Cr",
"F",
"Li"
] |
mp-27455 | mp-27455 | YCl3 | # generated using pymatgen
data_YCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99301942
_cell_length_b 6.99301942
_cell_length_c 7.06619981
_cell_angle_alpha 80.23461154
_cell_angle_beta 80.23461154
_cell_angle_gamma 119.85276783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00857600
_cell_length_b 12.10327001
_cell_length_c 7.06619981
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.78401605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.122002757709299,
0.9642792980669095,
-1.1861153783412748
],
[
-1.9665625520747156,
4.826735806260733,
5.880084431658725
],
[
-1.2358124072560863,
2.4523385392749395,
4.920654070823346
],
[
0.42478533256219836,
5.499947103153926,
-0.22668501750589606
... | [
[
6.891694343030564,
0,
-1.1861153783412748
],
[
-3.7362541373959806,
5.791015104327642,
-1.1861153783412748
],
[
0,
0,
7.06619981
]
] | [
39,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.744039 | 4.9757 | 0 | 12 | 12 | [
"Y",
"Cl"
] |
mp-976151 | mp-976151 | PrErMg2 | # generated using pymatgen
data_PrErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42697949
_cell_length_b 5.42697949
_cell_length_c 5.42697949
_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_PrErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67490800
_cell_length_b 7.67490800
_cell_length_c 7.67490800
_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
],
[
3.133268069438078,
2.2155550991749458,
5.42697949
],
[
4.6999021041571165,
3.3233326487624195,
8.140469235000001
],
[
1.5666340347190382,
1.1077775495874718,
2.713489744999999
]
] | [
[
4.6999021041571165,
0,
2.7134897450000004
],
[
1.5666340347190386,
4.431110198349893,
2.713489745
],
[
0,
0,
5.42697949
]
] | [
59,
68,
12,
12
] | [
1,
1,
1
] | -0.091014 | 0 | 0.000207 | 225 | 225 | [
"Pr",
"Er",
"Mg"
] |
mp-6492 | mp-6492 | Ba2YSbO6 | # generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03186409
_cell_length_b 6.03186409
_cell_length_c 6.03186409
_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_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53034400
_cell_length_b 8.53034400
_cell_length_c 8.53034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7412491780383692,
1.2312491015264337,
3.0159320450000013
],
[
5.223747534115106,
3.6937473045792966,
9.047796135
],
[
0,
0,
0
],
[
3.4824983560767375,
2.462498203052865,
6.031864090000001
],
[
4.306342544678743,
1.297406578249651,
4.604... | [
[
5.223747534115106,
0,
3.0159320450000013
],
[
1.7412491780383683,
4.924996406105729,
3.0159320450000004
],
[
0,
0,
6.031864089999999
]
] | [
56,
56,
39,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.0802 | 3.5454 | 0 | 225 | 225 | [
"Ba",
"O",
"Sb",
"Y"
] |
mp-1101862 | mp-1101862 | NaBH4 | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32688400
_cell_length_b 4.32688400
_cell_length_c 5.88888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32688400
_cell_length_b 4.32688400
_cell_length_c 5.88888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.163442,
2.163442,
2.9444445000000004
],
[
0,
0,
0
],
[
2.163442,
2.163442,
2.649452320440948e-16
],
[
0,
0,
2.9444445
],
[
1.1763845681519998,
2.330425107328,
5.178282653259
],
[
3.339826568151999,
4.159900892672,
3.6550... | [
[
4.326884,
0,
2.649452320440948e-16
],
[
-2.649452320440948e-16,
4.326884,
2.649452320440948e-16
],
[
0,
0,
5.888889
]
] | [
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.438777 | 6.6407 | 0.001387 | 114 | 114 | [
"B",
"H",
"Na"
] |
mp-1189085 | mp-1189085 | Er5Tl3 | # generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98989500
_cell_length_b 7.98989500
_cell_length_c 9.12036229
_cell_angle_alpha 115.97793826
_cell_angle_beta 115.97793826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98989500
_cell_length_b 7.98989500
_cell_length_c 14.31947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7386657418395375,
3.488624497122185,
5.620588432178213
],
[
0,
0,
0
],
[
1.8408876513075765,
6.919763439780792,
-2.426566780522831
],
[
5.297240238245934,
2.1730851310043917,
-1.1644961114174637
],
[
5.739678815069003,
5.661716605375572,
... | [
[
7.18261783131927,
0,
-3.4997747356422035
],
[
-1.705286347640195,
6.977248994244372,
-3.4997738578217965
],
[
0,
0,
9.120362728910212
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.272886 | 0 | 0.019429 | 140 | 140 | [
"Er",
"Tl"
] |
mp-862752 | mp-862752 | SmBiPd2 | # generated using pymatgen
data_SmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96692451
_cell_length_b 4.96692451
_cell_length_c 4.96692451
_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_SmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02429201
_cell_length_b 7.02429201
_cell_length_c 7.02429201
_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
],
[
2.8676552028930495,
2.02773844007056,
4.966924509999999
],
[
1.4338276014465243,
1.0138692200352788,
2.483462254999999
],
[
4.3014828043395745,
3.04160766010584,
7.450386764999999
]
] | [
[
4.301482804339575,
0,
2.4834622549999996
],
[
1.433827601446524,
4.0554768801411205,
2.483462255
],
[
0,
0,
4.966924509999999
]
] | [
62,
83,
46,
46
] | [
1,
1,
1
] | -0.725418 | 0 | 0.07994 | 225 | 225 | [
"Sm",
"Bi",
"Pd"
] |
mp-978678 | mp-978678 | Sm(BOs)2 | # generated using pymatgen
data_Sm(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73172089
_cell_length_b 5.98849470
_cell_length_c 5.62884972
_cell_angle_alpha 70.74702460
_cell_angle_beta 57.12324486
_cell_angle_gamma 52.12973054
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm(BOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66782600
_cell_length_b 9.07060600
_cell_length_c 9.94929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-0.4919894686369878,
3.545451337112898,
1.1381922897632488
],
[
2.897368581585648,
1.4757397554860736,
4.132439638668648
],
[
-0.010661980580959955,
3.251528693997789,
4.132439639607803
],
[
4.832711350724979,
0.29392264311510874... | [
[
5.314038838781008,
0,
-1.8560550621118224
],
[
-2.42733223777632,
4.727268449483864,
-1.8560550596117282
],
[
0,
0,
5.988494700000001
]
] | [
62,
62,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.451513 | 0 | 0 | 70 | 70 | [
"B",
"Os",
"Sm"
] |
mp-1003317 | mp-1003317 | Mn3HO6 | # generated using pymatgen
data_Mn3HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24224719
_cell_length_b 7.24224719
_cell_length_c 4.62560901
_cell_angle_alpha 87.95826959
_cell_angle_beta 87.95826959
_cell_angle_gamma 23.88448465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17100200
_cell_length_b 2.99721200
_cell_length_c 4.62560901
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.08691755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.892761488443515,
4.596691754540867,
6.434906392461176
],
[
0.9954212295625057,
2.2000151850368703,
4.7064125716407395
],
[
1.8949495025557606,
2.3975733424587404,
1.717190178411861
],
[
0.6457315941660995,
4.356273396931444,
3.0530585469074665
],
[... | [
[
2.9323424156124376,
0,
-0.6201997484104197
],
[
-0.0348553678123317,
4.622541003834308,
-0.16479831491359326
],
[
0,
0,
7.24224719
]
] | [
25,
25,
25,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.75553 | 0 | 0.023693 | 8 | 8 | [
"Mn",
"H",
"O"
] |
mp-638731 | mp-638731 | LaCO3F | # generated using pymatgen
data_LaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29338279
_cell_length_b 7.29338279
_cell_length_c 4.97384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29338279
_cell_length_b 7.29338279
_cell_length_c 4.97384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.936699228668587e-16,
2.073019933243732,
6.096524345727936
],
[
1.6245514360040226e-15,
4.243234387982494,
2.4498332211724936
],
[
4.973842,
7.933944534170743e-17,
2.39371740520916
],
[
2.4869210000000006,
2.5281060570880816,
1.4596031326580914
],
[... | [
[
4.973842,
0,
3.0455998423823347e-16
],
[
2.4182213588708815e-15,
6.316254321226227,
-3.6466906078904104
],
[
0,
0,
7.29338279
]
] | [
57,
57,
57,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -3.133283 | 3.9263 | 0 | 189 | 189 | [
"C",
"F",
"La",
"O"
] |
mp-989527 | mp-989527 | Cs2NaNF6 | # generated using pymatgen
data_Cs2NaNF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15349918
_cell_length_b 6.15349918
_cell_length_c 6.15349918
_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_Cs2NaNF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70236200
_cell_length_b 8.70236200
_cell_length_c 8.70236200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.329086612046712,
3.7682332809086745,
9.230248769999998
],
[
1.7763622040155727,
1.2560777603028908,
3.076749590000001
],
[
3.552724408031142,
2.5121555206057824,
6.153499179999999
],
[
0,
0,
0
],
[
4.566117729075578,
1.0790009419664308,
... | [
[
5.329086612046712,
0,
3.076749589999999
],
[
1.7763622040155695,
5.024311041211566,
3.0767495899999986
],
[
0,
0,
6.153499179999999
]
] | [
55,
55,
11,
7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.803961 | 2.8339 | 0.070405 | 225 | 225 | [
"Cs",
"Na",
"N",
"F"
] |
mp-1217288 | mp-1217288 | Ti10FeSb5 | # generated using pymatgen
data_Ti10FeSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22171100
_cell_length_b 7.87177453
_cell_length_c 7.87177453
_cell_angle_alpha 96.31571751
_cell_angle_beta 109.37035070
_cell_angle_gamma 70.62964930
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti10FeSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50221600
_cell_length_b 10.50221600
_cell_length_c 5.22171100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.6972322774015645,
6.373622519302065,
7.581750220321406
],
[
1.7991985094357252,
1.0525656296709947,
2.925576140685454
],
[
4.5234089909627055,
2.1632263292314056,
2.706035555515663
],
[
2.7585576782779055,
5.262961819741655,
7.725890759446557
],
[
... | [
[
4.926132800364726,
0,
1.7319010943734023
],
[
2.4630659276742253,
7.42618814897306,
0.8659503814532957
],
[
0,
0,
7.871774862157842
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
26,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.532531 | 0 | 0.001237 | 97 | 97 | [
"Fe",
"Sb",
"Ti"
] |
mp-1219330 | mp-1219330 | SiNi3Mo2 | # generated using pymatgen
data_SiNi3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71777546
_cell_length_b 4.71777546
_cell_length_c 7.57047000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.20596084
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SiNi3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77428400
_cell_length_b 8.13854001
_cell_length_c 7.57047000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1910491060800568,
0.7038133577090656,
7.57047
],
[
2.3825691779760465,
2.734952218653742,
4.313657923385837e-16
],
[
3.441537771610876,
0.7486749682483671,
7.57047
],
[
1.206612742531853,
3.421614061042798,
3.7852350000000006
],
[
0.01787318127... | [
[
4.71777546,
0,
2.888804308092466e-16
],
[
-2.3020407628163375,
4.118010881154904,
2.888804308092466e-16
],
[
0,
0,
7.57047
]
] | [
14,
14,
28,
28,
28,
28,
28,
28,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.264657 | 0 | 0.070162 | 38 | 38 | [
"Mo",
"Ni",
"Si"
] |
mp-1226496 | mp-1226496 | CrFeRhS4 | # generated using pymatgen
data_CrFeRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01613647
_cell_length_b 7.01613647
_cell_length_c 7.01613647
_cell_angle_alpha 120.38537773
_cell_angle_beta 119.34187297
_cell_angle_gamma 90.23873639
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrFeRhS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97522800
_cell_length_b 7.08581400
_cell_length_c 9.90162200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.024899420104595,
2.88116053767319,
1.7190223605991912
],
[
4.051109170077838,
2.88116053767319,
3.4526618731708516
],
[
1.0115685010802185,
0.7220303553830519,
5.250360806357392
],
[
7.090649839075457,
5.040290719963328,
8.671099409761267
],
[
... | [
[
6.052419499946486,
0,
3.467279025143321
],
[
2.0497988402091893,
5.76232107534638,
3.438044721198382
],
[
0,
0,
7.016136469776956
]
] | [
24,
24,
26,
26,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.773289 | 0 | 0.076055 | 74 | 74 | [
"Cr",
"Fe",
"Rh",
"S"
] |
mp-1183635 | mp-1183635 | Cd3Pd | # generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37444882
_cell_length_b 5.37444882
_cell_length_c 5.37444882
_cell_angle_alpha 134.53325118
_cell_angle_beta 134.53325118
_cell_angle_gamma 66.25629324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15384000
_cell_length_b 4.15384000
_cell_length_c 9.00166801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.7052112804588484,
0.9429104286878891,
1.0820005673289403
],
[
0.4533513646878553,
2.8287312860636673,
1.0820005673817603
],
[
1.5792813225733515,
1.8858208573757782,
-1.6052238426446492
],
[
0,
0,
0
]
] | [
[
3.831141238344344,
0,
-1.6052238426974692
],
[
-0.6725785931976409,
3.7716417147515564,
-1.6052238425918295
],
[
0,
0,
5.37444882
]
] | [
48,
48,
48,
46
] | [
1,
1,
1
] | -0.218616 | 0 | 0.020566 | 139 | 139 | [
"Cd",
"Pd"
] |
mp-1227717 | mp-1227717 | Ca2In3Cu | # generated using pymatgen
data_Ca2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77104100
_cell_length_b 6.17682581
_cell_length_c 6.11748856
_cell_angle_alpha 93.51540329
_cell_angle_beta 112.95144258
_cell_angle_gamma 67.28144164
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26640326
_cell_length_b 4.77104100
_cell_length_c 7.57944197
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.62130943
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5797122233321157,
4.43130600362386,
3.8038508988031587
],
[
2.8027061662982016,
1.151725125435084,
5.659659895025539
],
[
1.4085584875339967,
2.222030871842416,
2.812627133150082
],
[
2.3130732826320974,
4.290085339944859,
6.829095200172236
],
[
... | [
[
4.400870453607886,
0,
1.8425991083906788
],
[
1.971749851160756,
5.601993878337114,
1.4674938330728842
],
[
0,
0,
6.17682581
]
] | [
20,
20,
49,
49,
49,
29
] | [
1,
1,
1
] | -0.347994 | 0 | 0.025161 | 8 | 8 | [
"Ca",
"Cu",
"In"
] |
mp-569149 | mp-569149 | K2TeCl6 | # generated using pymatgen
data_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32021689
_cell_length_b 7.32021689
_cell_length_c 7.32021689
_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_K2TeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35235001
_cell_length_b 10.35235001
_cell_length_c 10.35235001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.113164595983973,
1.4942330155835986,
3.660108445000001
],
[
6.339493787951918,
4.482699046750794,
10.980325335
],
[
0,
0,
0
],
[
2.09221890850858,
1.4794221779331334,
7.320216889999999
],
[
5.293384333697627,
1.4794221779331327,
5.47202... | [
[
6.339493787951918,
0,
3.660108444999999
],
[
2.1131645959839727,
5.976932062334392,
3.6601084450000005
],
[
0,
0,
7.320216889999999
]
] | [
19,
19,
52,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.646296 | 2.6472 | 0 | 225 | 225 | [
"K",
"Te",
"Cl"
] |
mp-975049 | mp-975049 | NdSmHg2 | # generated using pymatgen
data_NdSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40500403
_cell_length_b 5.40500403
_cell_length_c 5.40500403
_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_NdSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64383000
_cell_length_b 7.64383000
_cell_length_c 7.64383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.120580531691512,
2.2065836551977895,
5.405004029999999
],
[
0,
0,
0
],
[
4.680870797537268,
3.309875482796685,
8.107506045
],
[
1.5602902658457574,
1.1032918275988943,
2.702502015
]
] | [
[
4.680870797537268,
0,
2.7025020149999994
],
[
1.5602902658457551,
4.413167310395581,
2.7025020149999994
],
[
0,
0,
5.40500403
]
] | [
60,
62,
80,
80
] | [
1,
1,
1
] | -0.471223 | 0 | 0 | 225 | 225 | [
"Nd",
"Sm",
"Hg"
] |
mp-865329 | mp-865329 | Lu2MgTc | # generated using pymatgen
data_Lu2MgTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94813244
_cell_length_b 4.94813244
_cell_length_c 4.94813244
_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_Lu2MgTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99771601
_cell_length_b 6.99771601
_cell_length_c 6.99771601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.28520839432988,
3.030099914428175,
7.422198660000001
],
[
1.4284027981099596,
1.0100333048093908,
2.4740662199999996
],
[
2.85680559621992,
2.0200666096187834,
4.948132439999999
],
[
0,
0,
0
]
] | [
[
4.285208394329881,
0,
2.47406622
],
[
1.4284027981099592,
4.040133219237567,
2.4740662200000005
],
[
0,
0,
4.94813244
]
] | [
71,
71,
12,
43
] | [
1,
1,
1
] | -0.063334 | 0 | 0.063839 | 225 | 225 | [
"Lu",
"Mg",
"Tc"
] |
mp-4744 | mp-4744 | Ca(NiAs)2 | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77878047
_cell_length_b 5.77878047
_cell_length_c 5.77878047
_cell_angle_alpha 138.59524145
_cell_angle_beta 138.59524145
_cell_angle_gamma 59.99257086
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08575600
_cell_length_b 4.08575600
_cell_length_c 10.00951601
_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
],
[
2.7299893804906006,
0.9456889825491025,
1.4450195592803172
],
[
0.5460959646609244,
2.8370669476473074,
1.4450195588460653
],
[
1.2085151229729454,
1.3954208350901536,
3.197840857863941
],
[
2.067570222178578,
2.387335095106256,
... | [
[
3.821936088405437,
0,
-1.4443706755025558
],
[
-0.5458507432539134,
3.7827559301964104,
-1.4443706763710606
],
[
0,
0,
5.778780469999999
]
] | [
20,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.665827 | 0 | 0 | 139 | 139 | [
"Ca",
"Ni",
"As"
] |
mp-867925 | mp-867925 | SrAcHg2 | # generated using pymatgen
data_SrAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70411868
_cell_length_b 5.70411868
_cell_length_c 5.70411868
_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_SrAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06684200
_cell_length_b 8.06684200
_cell_length_c 8.06684200
_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
],
[
3.2932744553875732,
2.328696699712986,
5.7041186800000006
],
[
4.939911683081359,
3.49304504956948,
8.55617802
],
[
1.6466372276937882,
1.1643483498564924,
2.852059340000001
]
] | [
[
4.939911683081359,
0,
2.8520593400000007
],
[
1.6466372276937864,
4.657393399425974,
2.8520593400000003
],
[
0,
0,
5.70411868
]
] | [
38,
89,
80,
80
] | [
1,
1,
1
] | -0.52735 | 0 | 0 | 225 | 225 | [
"Sr",
"Ac",
"Hg"
] |
mp-1095059 | mp-1095059 | InGaSe2 | # generated using pymatgen
data_InGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59240349
_cell_length_b 6.59240349
_cell_length_c 6.59240349
_cell_angle_alpha 103.73821498
_cell_angle_beta 103.73821498
_cell_angle_gamma 121.67011550
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_InGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14109200
_cell_length_b 8.14109200
_cell_length_c 6.42529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.208022142757056,
5.756621357981644,
2.348406236891325
],
[
7.013370238004102,
5.756621357981644,
3.9140103948611076
],
[
2.80534809519029,
2.878310678990822,
4.861805902938109
],
[
5.610696190437336,
2.8783106789908217,
6.42741006090789
],
[
7.... | [
[
5.610696190494094,
0,
3.131208315939566
],
[
2.805348095133532,
5.756621357981644,
1.5656041579064335
],
[
0,
0,
6.59240349
]
] | [
49,
49,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.72332 | 0 | 0.063236 | 140 | 140 | [
"Ga",
"In",
"Se"
] |
mp-1217990 | mp-1217990 | Ta2CrSi6 | # generated using pymatgen
data_Ta2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75313853
_cell_length_b 4.75313853
_cell_length_c 6.51089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.19686038
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66689400
_cell_length_b 8.28187200
_cell_length_c 6.51089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.166723500766224,
2.0704680012264,
2.190355894116001
],
[
-1.1667235007662256,
2.0704680012264,
4.320538105884
],
[
-1.7763568394002505e-15,
4.1409360024528,
9.520575319725297e-16
],
[
2.3334470015324484,
2.8216089464553233,
6.510894000000001
],
[
... | [
[
4.6668940030648995,
0,
1.322023475278214e-15
],
[
-2.3334470015324515,
4.1409360024528,
2.9104579433342277e-16
],
[
0,
0,
6.510894
]
] | [
73,
73,
24,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.332881 | 0 | 0.062142 | 21 | 21 | [
"Cr",
"Si",
"Ta"
] |
mp-1187892 | mp-1187892 | Yb2H6Ru | # generated using pymatgen
data_Yb2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01782205
_cell_length_b 5.01782205
_cell_length_c 5.01782205
_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_Yb2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09627200
_cell_length_b 7.09627200
_cell_length_c 7.09627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.34556136696971,
3.072775910646564,
7.526733074999999
],
[
1.4485204556565696,
1.0242586368821878,
2.5089110249999997
],
[
2.1491726970985634,
3.106162645174376,
3.72247630561455
],
[
4.392777339742291,
3.1061626451743765,
5.0178220499999995
],
[
... | [
[
4.345561366969711,
0,
2.5089110249999997
],
[
1.4485204556565687,
4.097034547528753,
2.508911025
],
[
0,
0,
5.0178220499999995
]
] | [
70,
70,
1,
1,
1,
1,
1,
1,
44
] | [
1,
1,
1
] | -0.785275 | 2.5962 | 0 | 225 | 225 | [
"H",
"Ru",
"Yb"
] |
mp-27871 | mp-27871 | RhBr3 | # generated using pymatgen
data_RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43865216
_cell_length_b 6.43865216
_cell_length_c 6.99509133
_cell_angle_alpha 81.22902372
_cell_angle_beta 81.22902372
_cell_angle_gamma 120.00415282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43824800
_cell_length_b 11.15230600
_cell_length_c 6.99509133
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75753730
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.065751047393724,
3.717476226470213,
0.9817992925820885
],
[
6.1315020947874475,
1.8586767755520839,
1.9635985851641766
],
[
7.646452172110198,
3.599178140532309,
7.967982641640114
],
[
4.616552017464696,
3.599178140532309,
2.95430585868824
],
[
... | [
[
6.1315020947874475,
0,
1.9635985851641768
],
[
3.0657510473937237,
5.576153002022296,
0.9817992925820882
],
[
0,
0,
6.99509133
]
] | [
45,
45,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.845807 | 1.3144 | 0 | 12 | 12 | [
"Br",
"Rh"
] |
mp-999472 | mp-999472 | NaLaSe2 | # generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46365786
_cell_length_b 7.46365786
_cell_length_c 7.46365825
_cell_angle_alpha 34.16860612
_cell_angle_beta 34.16860612
_cell_angle_gamma 34.16860730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38532398
_cell_length_b 4.38532398
_cell_length_c 21.06329785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.0448735041047907,
1.8687674596688717,
5.020143212257977
],
[
4.598629825020408,
2.822373331593462,
7.428309633949251
],
[
1.4911171831891736,
0.9151615877442818,
2.6119767905667035
]
] | [
[
4.191815015339754,
0,
1.2883140872579775
],
[
1.8979319928698275,
3.7375349193377434,
1.2883140872579775
],
[
0,
0,
7.46365825
]
] | [
11,
57,
34,
34
] | [
1,
1,
1
] | -1.983247 | 2.35 | 0 | 166 | 166 | [
"La",
"Na",
"Se"
] |
mp-4475 | mp-4475 | Tl(CoSe)2 | # generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33830389
_cell_length_b 7.33830389
_cell_length_c 7.33830389
_cell_angle_alpha 149.46589556
_cell_angle_beta 149.46589556
_cell_angle_gamma 43.72597946
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86462000
_cell_length_b 3.86462000
_cell_length_c 13.62102200
_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
],
[
2.7267347913220727,
0.9294680863831519,
2.6515266209032466
],
[
0.7237369913232432,
2.788404259149456,
2.6515266205305466
],
[
2.2528406306633886,
2.4274285973770042,
0.9153393119701754
],
[
1.1976311519819283,
1.290443748155604,... | [
[
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0,
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[
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[
0,
0,
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] | [
81,
27,
27,
34,
34
] | [
1,
1,
1
] | -0.412734 | 0 | 0.046464 | 139 | 139 | [
"Tl",
"Co",
"Se"
] |
mp-1217949 | mp-1217949 | TaNb2FeSe10 | # generated using pymatgen
data_TaNb2FeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54135600
_cell_length_b 9.69201800
_cell_length_c 10.17358540
_cell_angle_alpha 67.67380271
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TaNb2FeSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69201800
_cell_length_b 3.54135600
_cell_length_c 10.17358540
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.32619729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7706779999999993,
4.851214062750992,
7.347742221729592
],
[
3.5413559999999995,
6.415015602014235,
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],
[
1.7706779999999998,
2.561702816761857,
2.630258568167295
],
[
3.5413559999999995,
4.098912781620888,
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],
[
... | [
[
3.541356,
0,
2.168455145020637e-16
],
[
-5.48976508402017e-16,
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],
[
0,
0,
10.1735854
]
] | [
73,
41,
41,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.95071 | 0 | 0.01805 | 6 | 6 | [
"Fe",
"Nb",
"Se",
"Ta"
] |
mp-1518297 | mp-1518297 | BaEuYSbO6 | # generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95908133
_cell_length_b 5.97402481
_cell_length_c 8.43512849
_cell_angle_alpha 90.20971882
_cell_angle_beta 89.81545872
_cell_angle_gamma 89.70517807
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95908133
_cell_length_b 5.97402481
_cell_length_c 8.43512849
_cell_angle_alpha 90.20971882
_cell_angle_beta 90.18454128
_cell_angle_gamma 90.29482193
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.934470496573379,
0.10588717343635727,
2.1260568194519904
],
[
0.05539039911401436,
5.868018165442301,
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],
[
3.0185578168640013,
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2.11618419990884
],
[
2.971303078823392,
2.823340066886761,
6.31627100346135
],
[
... | [
[
5.959050420588669,
0,
0.019193291447521806
],
[
0.0308104750987244,
5.973905338878658,
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],
[
0,
0,
8.43512849
]
] | [
56,
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63,
63,
39,
39,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.046941 | 0.0599 | 0.022031 | 2 | 2 | [
"Ba",
"Eu",
"O",
"Sb",
"Y"
] |
mp-510439 | mp-510439 | In2Pt3 | # generated using pymatgen
data_In2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66502203
_cell_length_b 5.66502203
_cell_length_c 13.96711900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000035
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66502203
_cell_length_b 5.66502203
_cell_length_c 13.96711900
_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,
10.475339250000001
],
[
0,
0,
3.4917797499999987
],
[
2.8325110000153164,
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10.475339250000001
],
[
1.4926940424438381e-15,
3.27070199975327,
3.491779749999999
],
[
2.8325110000153164,
1.6353509998766347,
5.7709342... | [
[
5.665022000030631,
0,
1.6047701248602547e-15
],
[
-2.832511000015314,
4.906052999629904,
3.4688255480693715e-16
],
[
0,
0,
13.967119
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] | [
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49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.474499 | 0 | 0 | 194 | 194 | [
"In",
"Pt"
] |
mp-546625 | mp-546625 | HoBi2BrO4 | # generated using pymatgen
data_HoBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90554600
_cell_length_b 3.90554600
_cell_length_c 9.33997200
_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_HoBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90554600
_cell_length_b 3.90554600
_cell_length_c 9.33997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9527729999999999,
1.952773,
2.498694689244
],
[
1.9527729999999999,
1.952773,
6.841277310756
],
[
0,
0,
4.669986
],
[
-1.1957286019556872e-16,
1.952773,
1.37124798918
],
[
1.952773,
0,
7.968724010819999
],... | [
[
3.905546,
0,
2.3914572039113743e-16
],
[
-2.3914572039113743e-16,
3.905546,
2.3914572039113743e-16
],
[
0,
0,
9.339972
]
] | [
67,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.420612 | 1.4371 | 0 | 123 | 123 | [
"Bi",
"Br",
"Ho",
"O"
] |
mp-1207541 | mp-1207541 | YbMgGa4 | # generated using pymatgen
data_YbMgGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38712105
_cell_length_b 4.38712105
_cell_length_c 7.01530700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbMgGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38712105
_cell_length_b 4.38712105
_cell_length_c 7.01530700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.5076535
],
[
0,
0,
0
],
[
-3.8440073362251185e-16,
2.5329053355452733,
4.991783787692001
],
[
-3.8440073362251185e-16,
2.5329053355452733,
2.023523212308001
],
[
2.193561002109868,
1.2664526677726364,
5.616068942315001
],
[
... | [
[
4.387122004219737,
0,
1.2427705181817143e-15
],
[
-2.193561002109869,
3.7993580033179093,
2.6863368756772377e-16
],
[
0,
0,
7.015307
]
] | [
70,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.399345 | 0 | 0 | 187 | 187 | [
"Ga",
"Mg",
"Yb"
] |
mp-13432 | mp-13432 | Tb2AlCo2 | # generated using pymatgen
data_Tb2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42120854
_cell_length_b 5.42120854
_cell_length_c 5.42120854
_cell_angle_alpha 136.41002774
_cell_angle_beta 119.22349018
_cell_angle_gamma 77.73051200
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02564400
_cell_length_b 5.48471200
_cell_length_c 8.44216399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7579355742396148,
3.2352066946748357,
6.865731422353877
],
[
1.089379701084504,
1.3640857485731457,
2.6968736040704826
],
[
0,
0,
0
],
[
2.176454206607152,
1.2748318794194755,
5.399512071559976
],
[
2.6708610687169676,
3.324460563828505,
... | [
[
3.7378842051557886,
0,
1.4946676071846994
],
[
1.109431070168331,
4.599292443247981,
2.6467288784830436
],
[
0,
0,
5.4212085407566155
]
] | [
65,
65,
13,
27,
27
] | [
1,
1,
1
] | -0.37671 | 0 | 0 | 71 | 71 | [
"Al",
"Co",
"Tb"
] |
mp-676020 | mp-676020 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62171680
_cell_length_b 4.62171680
_cell_length_c 9.06145981
_cell_angle_alpha 70.80446823
_cell_angle_beta 70.80446823
_cell_angle_gamma 71.02264189
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52416200
_cell_length_b 5.36917600
_cell_length_c 9.06145981
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.82360576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.429107131315923,
2.1167449933494367,
7.886759623459726
],
[
2.2694415430224493,
0,
3.9213707494784513
],
[
3.9193556341783915,
1.2432320704339115,
1.240237323916985
],
[
-1.0611413715465454,
2.9902579162649627,
5.819445417391429
],
[
3.23204978... | [
[
4.5388830860448985,
0,
-0.8710950066541355
],
[
-1.6806688234130522,
4.233489986698874,
-0.7830587576484882
],
[
0,
0,
8.713836505611038
]
] | [
56,
56,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.649855 | 4.0287 | 0.033766 | 12 | 12 | [
"Ba",
"C",
"O"
] |
mp-1218486 | mp-1218486 | Sr2YTlCu2O7 | # generated using pymatgen
data_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83375500
_cell_length_b 3.84736500
_cell_length_c 12.19178600
_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_Sr2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83375500
_cell_length_b 3.84736500
_cell_length_c 12.19178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9168774999999998,
1.86441768954,
9.667366982626001
],
[
1.9168774999999998,
1.86441768954,
2.5244190173740004
],
[
1.9168774999999998,
1.919169540855,
6.095893
],
[
-2.1954489556014454e-16,
3.585440238165,
2.1954489556014454e-16
],
[
-2.3474731... | [
[
3.833755,
0,
2.3474978947325806e-16
],
[
-2.355831616200778e-16,
3.847365,
2.355831616200778e-16
],
[
0,
0,
12.191786
]
] | [
38,
38,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.248891 | 0 | 0.009973 | 25 | 25 | [
"Cu",
"O",
"Sr",
"Tl",
"Y"
] |
mp-760506 | mp-760506 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18556730
_cell_length_b 7.18556730
_cell_length_c 8.84416766
_cell_angle_alpha 53.70370129
_cell_angle_beta 53.70370129
_cell_angle_gamma 38.04559485
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO... | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.58631200
_cell_length_b 4.68419000
_cell_length_c 8.84416766
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.76709643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
5.789682936869318,
5.06997802919675,
4.759933216148502
],
[
2.995977558620221,
1.092034031068546,
2.3168526101889
],
[
1.5736385120326755,
4.433692785722995,
6.1779956562678615
],
[
4.713881355202748,
2.176562696574138,
4.585096818094126
],
[
3.2... | [
[
4.442722802266898,
0,
1.4845369820824792
],
[
1.8357748062411094,
6.683317509308897,
1.8962002408408334
],
[
0,
0,
7.390060407310801
]
] | [
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.41476 | 3.9857 | 0.066339 | 9 | 9 | [
"N",
"O",
"P"
] |
mp-1184101 | mp-1184101 | Er2TlHg | # generated using pymatgen
data_Er2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27725387
_cell_length_b 5.27725387
_cell_length_c 5.27725387
_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_Er2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46316400
_cell_length_b 7.46316400
_cell_length_c 7.46316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.570235913639741,
3.231644806156957,
7.915880804999998
],
[
1.5234119712132468,
1.0772149353856522,
2.638626934999999
],
[
0,
0,
0
],
[
3.0468239424264945,
2.154429870771304,
5.277253869999999
]
] | [
[
4.570235913639742,
0,
2.6386269349999996
],
[
1.5234119712132461,
4.30885974154261,
2.638626934999999
],
[
0,
0,
5.277253869999999
]
] | [
68,
68,
81,
80
] | [
1,
1,
1
] | -0.392788 | 0 | 0.003447 | 225 | 225 | [
"Er",
"Hg",
"Tl"
] |
mp-753195 | mp-753195 | Li2WS4 | # generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77864604
_cell_length_b 6.77864604
_cell_length_c 6.77864604
_cell_angle_alpha 126.68228744
_cell_angle_beta 126.68228744
_cell_angle_gamma 78.76961684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08285000
_cell_length_b 6.08285000
_cell_length_c 10.47845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7181026997033984,
1.285555904904116e-17,
-1.3646185368354806
],
[
4.751101135782358,
2.6303449271067514,
-4.093855609972335
],
[
0,
0,
0
],
[
2.7185539707028905,
3.5173340613561273,
1.5165676964871742
],
[
0.5594455688938916,
4.768741703186... | [
[
5.436205399406797,
0,
-2.7292370736709612
],
[
-1.3702085272488764,
5.260689854213503,
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],
[
0,
0,
6.778646040000001
]
] | [
3,
3,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.140887 | 2.0086 | 0.034281 | 121 | 121 | [
"Li",
"W",
"S"
] |
mp-504640 | mp-504640 | U3Ni3Sb4 | # generated using pymatgen
data_U3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12554570
_cell_length_b 8.12554570
_cell_length_c 8.12554570
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38257199
_cell_length_b 9.38257199
_cell_length_c 9.38257199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.2244308386278355,
0.8293100352547685,
3.385644040690957
],
[
3.3516166054149883,
2.4879301057643035,
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],
[
3.518941829464406e-16,
1.658620070509536,
2.0313864250000004
],
[
-1.1102230246251565e-16,
4.975860211528606,
-2.0313864249999... | [
[
7.660837955234259,
0,
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],
[
-3.83041897761713,
6.634480282038141,
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],
[
0,
0,
8.1255457
]
] | [
92,
92,
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.519726 | 0 | 0 | 220 | 220 | [
"Ni",
"Sb",
"U"
] |
mp-1189099 | mp-1189099 | Mo3P | # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84761400
_cell_length_b 7.37999131
_cell_length_c 7.37999131
_cell_angle_alpha 83.80768854
_cell_angle_beta 70.82651859
_cell_angle_gamma 70.82651859
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85793400
_cell_length_b 9.85793400
_cell_length_c 4.84761400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
5.380913123850554,
6.949393436285748,
3.2334160677844794
],
[
3.9368064670406224,
0.02121854286453378,
7.386513720967755
],
[
3.3608506005979417,
5.683809125351223,
8.526154742317303
],
[
1.0575582660683849,
1.2868028537990586,
0.390196699866118
],
[... | [
[
4.578709486014141,
0,
1.5920995369888529
],
[
2.28935474276461,
6.970611979150282,
0.7960497682829185
],
[
0,
0,
7.379991310196057
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.348995 | 0 | 0.000919 | 82 | 82 | [
"Mo",
"P"
] |
mp-753031 | mp-753031 | LiCu5F12 | # generated using pymatgen
data_LiCu5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72961393
_cell_length_b 4.72961393
_cell_length_c 9.10812800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.93187946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu5F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63407000
_cell_length_b 6.74285600
_cell_length_c 9.10812800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
6.124314375328001
],
[
0,
0,
2.983813624672
],
[
2.326346577522981,
2.364494191218838,
7.618475449344
],
[
2.326346577522981,
2.364494191218838,
4.554064
],
[
2.326346577522981,
2.364494191218838,
1.4896... | [
[
4.72961393,
0,
2.896053280288617e-16
],
[
-0.07692077495403814,
4.728988382437676,
2.896053280288617e-16
],
[
0,
0,
9.108128
]
] | [
3,
29,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.961753 | 0 | 0 | 65 | 65 | [
"Cu",
"F",
"Li"
] |
mp-1226728 | mp-1226728 | CdAg | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12337862
_cell_length_b 3.12337862
_cell_length_c 4.80569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.89470637
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98573800
_cell_length_b 5.48701600
_cell_length_c 4.80569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
1.4928690004853105,
0.9044083865443557,
2.4028475000000005
],
[
-9.047459091538318e-17,
1.839099614403171,
4.805695
]
] | [
[
2.9857380009706205,
0,
8.457907391342386e-16
],
[
-1.4928690004853102,
2.743508000947527,
1.9125178147541385e-16
],
[
0,
0,
4.805695
]
] | [
48,
47
] | [
1,
1,
1
] | -0.043693 | 0 | 0.019876 | 38 | 38 | [
"Ag",
"Cd"
] |
mp-1218064 | mp-1218064 | TaAlFe | # generated using pymatgen
data_TaAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90181612
_cell_length_b 4.95050001
_cell_length_c 8.04999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.33139865
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95050001
_cell_length_b 8.46170062
_cell_length_c 8.04999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.043904190610626934,
2.8420371777067466,
4.455172025934001
],
[
2.468791689012655,
1.4233943882237114,
3.462809138859001
],
[
2.468791689012655,
1.4233943882237114,
0.562187361141001
],
[
0.043904190610626934,
2.8420371777067466,
7.619817474066001
],
... | [
[
4.901643869551157,
0,
1.388522700267992e-15
],
[
-2.4018945659700126,
4.273020450250102,
3.001496710683449e-16
],
[
0,
0,
8.049993
]
] | [
73,
73,
73,
73,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.325543 | 0 | 0.068183 | 38 | 38 | [
"Al",
"Fe",
"Ta"
] |
mp-672292 | mp-672292 | Gd3Se4 | # generated using pymatgen
data_Gd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58828433
_cell_length_b 7.58828433
_cell_length_c 7.58828433
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76219600
_cell_length_b 8.76219600
_cell_length_c 8.76219600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6899021466868297e-16,
1.5489520525951883,
1.8970710824999992
],
[
3.1300075965406657,
3.872380131487969,
3.1617851370093564
],
[
4.440892098500626e-16,
4.646856157785563,
-1.897071082500001
],
[
5.812871250718381,
0.7744760262975938,
3.1617851365888052... | [
[
7.154303077807238,
0,
-2.52942811112147
],
[
-3.5771515389036193,
6.195808210380751,
-2.529428109439265
],
[
0,
0,
7.58828433
]
] | [
64,
64,
64,
64,
64,
64,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.139364 | 0 | 0.010728 | 220 | 220 | [
"Gd",
"Se"
] |
mp-980014 | mp-980014 | TmTh3 | # generated using pymatgen
data_TmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03714200
_cell_length_b 5.03714200
_cell_length_c 5.03714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03714200
_cell_length_b 5.03714200
_cell_length_c 5.03714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.518571,
2.518571,
2.5185710000000006
],
[
2.518571,
0,
1.5421799567876744e-16
],
[
-1.5421799567876744e-16,
2.518571,
1.5421799567876744e-16
],
[
0,
0,
2.518571
]
] | [
[
5.037142,
0,
3.084359913575349e-16
],
[
-3.084359913575349e-16,
5.037142,
3.084359913575349e-16
],
[
0,
0,
5.037142
]
] | [
69,
90,
90,
90
] | [
1,
1,
1
] | 0.033377 | 0 | 0.033377 | 221 | 221 | [
"Tm",
"Th"
] |
mp-568346 | mp-568346 | HfBrN | # generated using pymatgen
data_HfBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58202600
_cell_length_b 4.12194700
_cell_length_c 9.05320900
_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_HfBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58202600
_cell_length_b 4.12194700
_cell_length_c 9.05320900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.791013,
0,
0.8635856065100002
],
[
-1.2619822999512586e-16,
2.0609735,
8.18962339349
],
[
1.7910129999999997,
2.0609735,
6.096820228587001
],
[
0,
0,
2.956388771413
],
[
1.7910129999999997,
2.0609735,
0.29608520034500024
],
[
0,... | [
[
3.582026,
0,
2.1933583376812984e-16
],
[
-2.523964599902517e-16,
4.121947,
2.523964599902517e-16
],
[
0,
0,
9.053209
]
] | [
72,
72,
35,
35,
7,
7
] | [
1,
1,
1
] | -2.0062 | 2.1298 | 0 | 59 | 59 | [
"Hf",
"Br",
"N"
] |
mp-625320 | mp-625320 | Al(HO)3 | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06290200
_cell_length_b 5.14666669
_cell_length_c 5.59663896
_cell_angle_alpha 64.62146756
_cell_angle_beta 64.60593928
_cell_angle_gamma 61.43879846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06290200
_cell_length_b 5.14666669
_cell_length_c 5.59663896
_cell_angle_alpha 64.62146756
_cell_angle_beta 64.60593928
_cell_angle_gamma 61.43879846
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0459385175850247,
1.4447421918832055,
1.4784020775506315
],
[
4.204432287306892,
2.8924553640922546,
8.495263387581776
],
[
3.694085154955326,
3.670153920656658,
5.2147848488595985
],
[
2.5562856499365907,
0.6670436353188018,
4.758880616272808
],
[... | [
[
4.573723150234086,
0,
2.1711824443415138
],
[
1.6766476546578308,
4.33719755597546,
2.205844060790893
],
[
0,
0,
5.59663896
]
] | [
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.012096 | 4.6653 | 0.049211 | 2 | 2 | [
"Al",
"H",
"O"
] |
mp-11155 | mp-11155 | NdMgGa | # generated using pymatgen
data_NdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48325841
_cell_length_b 7.48325841
_cell_length_c 4.54102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48325841
_cell_length_b 7.48325841
_cell_length_c 4.54102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.481177320510759e-15,
6.480691651703076,
-0.577931640941523
],
[
1.048967335792334e-15,
2.73984200959051,
-1.5818484073266894
],
[
4.541026000000001,
3.7408496421125674,
2.159780860393768
],
[
2.2705130000000024,
6.480691651703075,
1.9249264501254877
... | [
[
4.541026,
0,
2.780576477872454e-16
],
[
2.481177320510759e-15,
6.480691651703076,
-3.741628798937223
],
[
0,
0,
7.48325841
]
] | [
60,
60,
60,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.488784 | 0 | 0 | 189 | 189 | [
"Nd",
"Mg",
"Ga"
] |
mp-19818 | mp-19818 | Dy3PbC | # generated using pymatgen
data_Dy3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91555200
_cell_length_b 4.91555200
_cell_length_c 4.91555200
_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_Dy3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91555200
_cell_length_b 4.91555200
_cell_length_c 4.91555200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.457776,
0,
2.457776
],
[
-1.5049537557105927e-16,
2.457776,
2.457776
],
[
2.457776,
2.457776,
3.0099075114211854e-16
],
[
0,
0,
0
],
[
2.457776,
2.457776,
2.4577760000000004
]
] | [
[
4.915552,
0,
3.0099075114211854e-16
],
[
-3.0099075114211854e-16,
4.915552,
3.0099075114211854e-16
],
[
0,
0,
4.915552
]
] | [
66,
66,
66,
82,
6
] | [
1,
1,
1
] | -0.539107 | 0 | 0 | 221 | 221 | [
"C",
"Dy",
"Pb"
] |
mp-753013 | mp-753013 | Co3TeO8 | # generated using pymatgen
data_Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94250797
_cell_length_b 5.94250797
_cell_length_c 5.94250829
_cell_angle_alpha 60.02668160
_cell_angle_beta 60.02668160
_cell_angle_gamma 60.02667745
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94490427
_cell_length_b 5.94490427
_cell_length_c 14.55317686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8574963463723301,
2.4268337697275078,
4.455682692774079
],
[
3.431369328850627,
2.4268337697275078,
2.968857095548159
],
[
2.5738729824782967,
7.436858711279387e-17,
4.455682692774079
],
[
0,
0,
0
],
[
2.474614976411899,
3.606386616168484,
... | [
[
5.147745964956593,
0,
2.968857095548159
],
[
1.7149926927446602,
4.8536675394550155,
2.9688570955481586
],
[
0,
0,
5.94250829
]
] | [
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.213383 | 0 | 0.054047 | 166 | 166 | [
"Co",
"O",
"Te"
] |
mp-1018077 | mp-1018077 | ErGa | # generated using pymatgen
data_ErGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79958677
_cell_length_b 5.79958677
_cell_length_c 4.05050100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.68065771
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28117000
_cell_length_b 10.78018600
_cell_length_c 4.05050100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.0378757499999995,
0.5564951913538795,
1.401280881261091
],
[
1.0126252500000004,
3.422392507619956,
2.818157396722573
],
[
3.03787575,
1.6834753432112277,
4.239069535851985
],
[
1.0126252500000004,
2.295412355762607,
-0.019631257868320835
]
] | [
[
4.050501,
0,
2.4802165422965764e-16
],
[
6.398539429239577e-16,
3.9788876989738347,
-1.5801484920163373
],
[
0,
0,
5.799586770000001
]
] | [
68,
68,
31,
31
] | [
1,
1,
1
] | -0.626871 | 0 | 0 | 63 | 63 | [
"Er",
"Ga"
] |
mp-1205398 | mp-1205398 | Ce(Co2B)6 | # generated using pymatgen
data_Ce(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98043487
_cell_length_b 5.98043487
_cell_length_c 5.98043482
_cell_angle_alpha 104.12181256
_cell_angle_beta 104.12181256
_cell_angle_gamma 104.12180430
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43311625
_cell_length_b 9.43311625
_cell_length_c 7.41210890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.842942366693509,
4.75323615456869,
1.5310856409282005
],
[
4.086093823176315,
2.7446891227066783,
-1.191029455313404
],
[
2.648850041718156,
0.7361420908446666,
4.253200737169805
],
[
-0.1580928243756734,
2.7446891227066783,
... | [
[
5.799701347034803,
0,
-1.4591317690717998
],
[
-1.871700348234163,
5.489378245413357,
-1.4591317690717995
],
[
0,
0,
5.98043482
]
] | [
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.355879 | 0 | 0 | 166 | 166 | [
"B",
"Ce",
"Co"
] |
mp-1187639 | mp-1187639 | Tm2PdRh | # generated using pymatgen
data_Tm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84544215
_cell_length_b 4.84544215
_cell_length_c 4.84544215
_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_Tm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85249000
_cell_length_b 6.85249000
_cell_length_c 6.85249000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1962759944678885,
2.967215211418567,
7.268163225
],
[
1.3987586648226293,
0.9890717371395222,
2.4227210749999992
],
[
2.797517329645259,
1.9781434742790454,
4.84544215
],
[
0,
0,
0
]
] | [
[
4.1962759944678885,
0,
2.4227210750000006
],
[
1.3987586648226293,
3.956286948558089,
2.422721075
],
[
0,
0,
4.845442149999999
]
] | [
69,
69,
46,
45
] | [
1,
1,
1
] | -0.953975 | 0 | 0.011182 | 225 | 225 | [
"Pd",
"Rh",
"Tm"
] |
mp-1227247 | mp-1227247 | Ca4Ti3FeO12 | # generated using pymatgen
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47801959
_cell_length_b 5.46855479
_cell_length_c 7.67474421
_cell_angle_alpha 90.02974497
_cell_angle_beta 89.90394484
_cell_angle_gamma 89.84010059
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47801959
_cell_length_b 5.46855479
_cell_length_c 7.67474421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09605516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.010507925367068746,
0.07937060502024768,
1.9005862586463846
],
[
5.4749576676397975,
5.39869115480539,
5.7808780849973
],
[
2.722037256601086,
2.791014271198598,
5.789773872225368
],
[
2.764023307726827,
2.6866530733077325,
1.8901545518945821
],
[
... | [
[
5.468554053073171,
0,
-0.0028389873084476323
],
[
0.015292649129546315,
5.477990545948542,
0.009183779436953124
],
[
0,
0,
7.67474421
]
] | [
20,
20,
20,
20,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.201919 | 0 | 0.022277 | 10 | 10 | [
"Ca",
"Fe",
"O",
"Ti"
] |
mp-866287 | mp-866287 | DySnAu2 | # generated using pymatgen
data_DySnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98559071
_cell_length_b 4.98559071
_cell_length_c 4.98559071
_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_DySnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05069000
_cell_length_b 7.05069000
_cell_length_c 7.05069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8784321384877973,
2.0353588843100168,
4.9855907099999985
],
[
0,
0,
0
],
[
4.317648207731696,
3.0530383264650256,
7.478386064999999
],
[
1.4392160692438984,
1.0176794421550077,
2.4927953549999993
]
] | [
[
4.317648207731697,
0,
2.4927953549999997
],
[
1.4392160692438978,
4.070717768620034,
2.4927953549999993
],
[
0,
0,
4.985590709999999
]
] | [
66,
50,
79,
79
] | [
1,
1,
1
] | -0.69399 | 0 | 0 | 225 | 225 | [
"Dy",
"Sn",
"Au"
] |
mp-14019 | mp-14019 | NiB | # generated using pymatgen
data_NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95945011
_cell_length_b 3.95945011
_cell_length_c 2.97183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.25952467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94983600
_cell_length_b 7.34897600
_cell_length_c 2.97183100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiB... | [
[
0.4024588465548233,
2.2288732500000004,
1.0026524878334107
],
[
2.3350770957287748,
0.74295775,
1.8579667000845592
],
[
1.1853831759041635,
2.2288732500000004,
2.9531650267607583
],
[
1.5521527663794354,
0.74295775,
-0.09254583884278836
]
] | [
[
2.737535942283598,
0,
-1.0988309220820307
],
[
4.779068742111168e-16,
2.971831,
1.8197216608784388e-16
],
[
0,
0,
3.95945011
]
] | [
28,
28,
5,
5
] | [
1,
1,
1
] | -0.242132 | 0 | 0.002956 | 63 | 63 | [
"Ni",
"B"
] |
mp-556597 | mp-556597 | In3S4 | # generated using pymatgen
data_In3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89334249
_cell_length_b 7.89334249
_cell_length_c 7.89334249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16287200
_cell_length_b 11.16287200
_cell_length_c 11.16287200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2786117057037028,
1.611221788794139,
3.946671245000001
],
[
7.9751409699629665,
5.639276260779477,
9.8666781125
],
[
6.835835117111116,
2.4168326831912053,
11.840013735000001
],
[
4.55722341140741,
5.639276260779477,
11.840013735000001
],
[
4.5... | [
[
6.835835117111116,
0,
3.946671245000001
],
[
2.278611705703704,
6.444887155176544,
3.9466712450000005
],
[
0,
0,
7.893342489999999
]
] | [
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.766413 | 0 | 0.042136 | 227 | 227 | [
"In",
"S"
] |
mp-1206176 | mp-1206176 | Rb2NaCuF6 | # generated using pymatgen
data_Rb2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02790570
_cell_length_b 6.02790570
_cell_length_c 6.02790570
_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_Rb2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52474599
_cell_length_b 8.52474599
_cell_length_c 8.52474599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.220319467817018,
3.6913232956535627,
9.041858549999999
],
[
1.7401064892723392,
1.230441098551187,
3.013952849999999
],
[
3.480212978544679,
2.4608821971023747,
6.027905699999999
],
[
0,
0,
0
],
[
2.5319976306233736,
3.8018612021830074,
... | [
[
5.22031946781702,
0,
3.013952849999999
],
[
1.7401064892723384,
4.92176439420475,
3.0139528500000003
],
[
0,
0,
6.027905699999999
]
] | [
37,
37,
11,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.576649 | 0.7829 | 0 | 225 | 225 | [
"Cu",
"F",
"Na",
"Rb"
] |
mp-4579 | mp-4579 | LaSiRu | # generated using pymatgen
data_LaSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26037800
_cell_length_b 4.26037800
_cell_length_c 7.16706600
_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_LaSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26037800
_cell_length_b 4.26037800
_cell_length_c 7.16706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3043645702144508e-16,
2.130189,
2.2623775547580003
],
[
2.130189,
0,
4.904688445242
],
[
-1.3043645702144508e-16,
2.130189,
5.9731331433240005
],
[
2.130189,
0,
1.1939328566760001
],
[
0,
0,
0
],
[
2.130189,
2.130189,
2... | [
[
4.260378,
0,
2.6087291404289016e-16
],
[
-2.6087291404289016e-16,
4.260378,
2.6087291404289016e-16
],
[
0,
0,
7.167066
]
] | [
57,
57,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.779182 | 0 | 0 | 129 | 129 | [
"La",
"Ru",
"Si"
] |
mp-998964 | mp-998964 | TiGaFeCo | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124469
_cell_length_b 4.11124469
_cell_length_c 4.11124469
_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_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417800
_cell_length_b 5.81417800
_cell_length_c 5.81417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.373628228475921,
1.6784086163711347,
4.111244690000001
],
[
0,
0,
0
],
[
3.56044234271388,
2.517612924556702,
6.166867035000002
],
[
1.18681411423796,
0.8392043081855677,
2.0556223450000015
]
] | [
[
3.5604423427138796,
0,
2.0556223450000006
],
[
1.18681411423796,
3.3568172327422694,
2.0556223450000006
],
[
0,
0,
4.11124469
]
] | [
22,
31,
26,
27
] | [
1,
1,
1
] | -0.478067 | 0 | 0 | 216 | 216 | [
"Ti",
"Ga",
"Fe",
"Co"
] |
mp-1185418 | mp-1185418 | LiZnPt2 | # generated using pymatgen
data_LiZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27838635
_cell_length_b 4.27838635
_cell_length_c 4.27838635
_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_LiZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05055200
_cell_length_b 6.05055200
_cell_length_c 6.05055200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.470127510869719,
1.7466439133314269,
4.27838635
],
[
0,
0,
0
],
[
3.7051912663045794,
2.6199658699971398,
6.417579525
],
[
1.23506375543486,
0.8733219566657134,
2.139193175000001
]
] | [
[
3.7051912663045803,
0,
2.1391931750000004
],
[
1.2350637554348591,
3.4932878266628524,
2.139193175
],
[
0,
0,
4.278386349999999
]
] | [
3,
30,
78,
78
] | [
1,
1,
1
] | -0.586777 | 0 | 0 | 225 | 225 | [
"Li",
"Pt",
"Zn"
] |
mp-542915 | mp-542915 | TiAl3 | # generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08788711
_cell_length_b 5.08788711
_cell_length_c 5.08788711
_cell_angle_alpha 135.61041778
_cell_angle_beta 135.61041778
_cell_angle_gamma 64.58321390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84396600
_cell_length_b 3.84396600
_cell_length_c 8.60198999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.483358367252753,
1.75474743021118,
-1.4520835724497898
],
[
2.5212527195990706,
0.8773737151055901,
1.0918599825232946
],
[
0.44546401490643495,
2.6321211453167708,
1.091859982577125
]
] | [
[
3.5591470719453886,
0,
-1.4520835725036205
],
[
-0.5924303374398828,
3.509494860422361,
-1.4520835723959595
],
[
0,
0,
5.08788711
]
] | [
22,
13,
13,
13
] | [
1,
1,
1
] | -0.39754 | 0 | 0 | 139 | 139 | [
"Ti",
"Al"
] |
mp-1025685 | mp-1025685 | Te4Mo3Se2 | # generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47869008
_cell_length_b 3.47869008
_cell_length_c 31.98718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000145
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47869008
_cell_length_b 3.47869008
_cell_length_c 31.98718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7393450018792227,
1.004211334393987,
9.239369571972002
],
[
1.7393450018792227,
1.004211334393987,
26.427777781218
],
[
1.7393450018792227,
1.004211334393987,
5.559404218782
],
[
1.7393450018792227,
1.004211334393987,
22.747812428028002
],
[
0,... | [
[
3.478690003758445,
0,
9.854326764576333e-16
],
[
-1.7393450018792234,
3.012634003181961,
2.130083335848825e-16
],
[
0,
0,
31.987182
]
] | [
52,
52,
52,
52,
42,
42,
42,
34,
34
] | [
1,
1,
1
] | -0.675136 | 0.5415 | 0.025246 | 187 | 187 | [
"Mo",
"Se",
"Te"
] |
mp-753131 | mp-753131 | Li3Ti4O8 | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87704307
_cell_length_b 5.87704307
_cell_length_c 5.79954561
_cell_angle_alpha 60.49953089
_cell_angle_beta 60.49953089
_cell_angle_gamma 59.21314971
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21945200
_cell_length_b 5.80700800
_cell_length_c 5.79954561
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.49803636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.2360548446730055,
2.390398720208669,
-1.3518045674042571
],
[
5.04764417318558,
0,
0.0826473109880359
],
[
2.52382208659279,
0,
-1.427937112005982
],
[
1.7122327580802155,
2.390398720208669,
3.014654079601725
],
[
1.7122327580802155,
2.3903... | [
[
5.04764417318558,
0,
-2.855874224011964
],
[
-1.6231786570251487,
4.780797440417338,
-2.8689037567845856
],
[
0,
0,
5.87704307
]
] | [
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.043592 | 0 | 0.060277 | 12 | 12 | [
"Li",
"O",
"Ti"
] |
mp-569743 | mp-569743 | Ti4MnBi2 | # generated using pymatgen
data_Ti4MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86181878
_cell_length_b 7.86181878
_cell_length_c 7.86181878
_cell_angle_alpha 95.74430724
_cell_angle_beta 95.74430724
_cell_angle_gamma 143.11306909
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.54721400
_cell_length_b 10.54721400
_cell_length_c 4.97446800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.095423883318003,
2.033552269450504,
1.5786604485607596
],
[
4.983017361706913,
5.424454271313521,
8.643807874005836
],
[
4.07560838377077,
6.6233586547675,
3.5028678267474103
],
[
4.983017361600305,
2.0335522694505044,
8.643807873970283
],
[
3.... | [
[
4.718960829860294,
0,
1.573766361658934
],
[
2.359480415164622,
7.458006540764025,
0.7868831809076627
],
[
0,
0,
7.86181878
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
25,
25,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.267303 | 0 | 0 | 140 | 140 | [
"Bi",
"Mn",
"Ti"
] |
mp-1077418 | mp-1077418 | USbPd | # generated using pymatgen
data_USbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66198077
_cell_length_b 4.66198077
_cell_length_c 7.31293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_USbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66198077
_cell_length_b 4.66198077
_cell_length_c 7.31293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.656468
],
[
0,
0,
0
],
[
2.3309900006089705,
1.3457980002342589,
1.8282340000000001
],
[
-9.131969253955655e-16,
2.6915960004685178,
5.484702
],
[
2.3309900006089705,
1.3457980002342589,
5.484702
],
[
-9.131969253955655e-1... | [
[
4.661980001217941,
0,
1.320631451847861e-15
],
[
-2.3309900006089728,
4.037394000702777,
2.854639913833507e-16
],
[
0,
0,
7.312936
]
] | [
92,
92,
51,
51,
46,
46
] | [
1,
1,
1
] | -0.414607 | 0 | 0.063489 | 194 | 194 | [
"Pd",
"Sb",
"U"
] |
mp-19767 | mp-19767 | DyCoSi | # generated using pymatgen
data_DyCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19649800
_cell_length_b 6.83775700
_cell_length_c 6.94274600
_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_DyCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19649800
_cell_length_b 6.83775700
_cell_length_c 6.94274600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1473735,
1.272397173588,
3.610838881648
],
[
1.0491244999999996,
5.565359826412,
3.3319071183520004
],
[
3.1473735,
2.1464813264119997,
0.13946588164800033
],
[
1.0491244999999998,
4.691275673588,
6.803280118352
],
[
1.0491245,
0.4522013836... | [
[
4.196498,
0,
2.569613921664135e-16
],
[
-4.1869186116987043e-16,
6.837757,
4.1869186116987043e-16
],
[
0,
0,
6.942746
]
] | [
66,
66,
66,
66,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.70026 | 0 | 0 | 62 | 62 | [
"Co",
"Dy",
"Si"
] |
mp-1225998 | mp-1225998 | CoPt | # generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57142076
_cell_length_b 4.57142076
_cell_length_c 4.57141997
_cell_angle_alpha 34.50371952
_cell_angle_beta 34.50371952
_cell_angle_gamma 34.50371900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71151590
_cell_length_b 2.71151590
_cell_length_c 12.88503059
_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
],
[
1.8797125349512505,
1.1550951856924982,
3.0898704860359407
]
] | [
[
2.5895257979907447,
0,
0.8041605010359404
],
[
1.169899271911756,
2.310190371384996,
0.8041605010359404
],
[
0,
0,
4.57141997
]
] | [
27,
78
] | [
1,
1,
1
] | -0.027106 | 0 | 0.058714 | 166 | 166 | [
"Co",
"Pt"
] |
mp-863669 | mp-863669 | Pm2CuPt | # generated using pymatgen
data_Pm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05562964
_cell_length_b 5.05562964
_cell_length_c 5.05562964
_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_Pm2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14974000
_cell_length_b 7.14974000
_cell_length_c 7.14974000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.378303700365578,
3.095928236622653,
7.58344446
],
[
1.4594345667885265,
1.031976078874219,
2.5278148200000015
],
[
2.918869133577052,
2.0639521577484357,
5.05562964
],
[
0,
0,
0
]
] | [
[
4.378303700365577,
0,
2.5278148199999997
],
[
1.4594345667885267,
4.12790431549687,
2.5278148199999997
],
[
0,
0,
5.05562964
]
] | [
61,
61,
29,
78
] | [
1,
1,
1
] | -0.64075 | 0 | 0 | 225 | 225 | [
"Pm",
"Cu",
"Pt"
] |
mp-20273 | mp-20273 | Ca3PbO | # generated using pymatgen
data_Ca3PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88350800
_cell_length_b 4.88350800
_cell_length_c 4.88350800
_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_Ca3PbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88350800
_cell_length_b 4.88350800
_cell_length_c 4.88350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.441754,
0,
2.441754
],
[
-1.495143110202623e-16,
2.441754,
2.441754
],
[
2.441754,
2.441754,
2.990286220405246e-16
],
[
0,
0,
0
],
[
2.441754,
2.441754,
2.4417540000000004
]
] | [
[
4.883508,
0,
2.990286220405246e-16
],
[
-2.990286220405246e-16,
4.883508,
2.990286220405246e-16
],
[
0,
0,
4.883508
]
] | [
20,
20,
20,
82,
8
] | [
1,
1,
1
] | -1.689313 | 0.7472 | 0 | 221 | 221 | [
"Ca",
"O",
"Pb"
] |
mp-1105064 | mp-1105064 | Mg(SiNi)6 | # generated using pymatgen
data_Mg(SiNi)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89449388
_cell_length_b 4.90883321
_cell_length_c 7.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.90341997
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(SiNi)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90166354
_cell_length_b 4.90166354
_cell_length_c 7.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.89440088461628,
0,
2.9969561885446507e-16
],
[
4.8944596185428395,
0,
2.636237504846
],
[
4.8944596185428395,
0,
4.976389495154001
],
[
-0.00010538753556092522,
2.8340887705540316,
2.999857923437368e-16
],
[
2.447141630193469,
1.42121671230... | [
[
4.89449388,
0,
2.9970131317941546e-16
],
[
-2.4472471741052515,
4.255305482856989,
3.005793439087363e-16
],
[
0,
0,
7.612627
]
] | [
12,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.390729 | 0 | 0.059147 | 191 | 191 | [
"Mg",
"Ni",
"Si"
] |
mp-975275 | mp-975275 | RbNa2Sb | # generated using pymatgen
data_RbNa2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63412784
_cell_length_b 5.63412784
_cell_length_c 5.63412784
_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_RbNa2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96786000
_cell_length_b 7.96786000
_cell_length_c 7.96786000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2528652250727643,
2.300123058934857,
5.63412784
],
[
4.879297837609147,
3.4501845884022853,
8.451191759999999
],
[
1.6264326125363824,
1.1500615294674288,
2.8170639200000003
],
[
0,
0,
0
]
] | [
[
4.879297837609148,
0,
2.8170639199999994
],
[
1.626432612536381,
4.600246117869713,
2.81706392
],
[
0,
0,
5.634127839999999
]
] | [
37,
11,
11,
51
] | [
1,
1,
1
] | -0.435531 | 0.5682 | 0.013858 | 225 | 225 | [
"Rb",
"Na",
"Sb"
] |
mp-1080723 | mp-1080723 | HfCuGeAs | # generated using pymatgen
data_HfCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73292400
_cell_length_b 3.73292400
_cell_length_c 9.49474400
_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_HfCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73292400
_cell_length_b 3.73292400
_cell_length_c 9.49474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1428783570150836e-16,
1.866462,
7.340082754592
],
[
1.866462,
0,
2.154661245408
],
[
1.8664619999999998,
1.866462,
4.747372
],
[
0,
0,
4.747372
],
[
1.8664619999999998,
1.866462,
2.2857567140301673e-16
],
[
0,
0,
0
],... | [
[
3.732924,
0,
2.2857567140301673e-16
],
[
-2.2857567140301673e-16,
3.732924,
2.2857567140301673e-16
],
[
0,
0,
9.494744
]
] | [
72,
72,
29,
29,
32,
32,
33,
33
] | [
1,
1,
1
] | -0.502473 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Ge",
"Hf"
] |
mp-1225174 | mp-1225174 | Fe(CoSe2)2 | # generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21748197
_cell_length_b 6.21748197
_cell_length_c 6.12905245
_cell_angle_alpha 62.69049060
_cell_angle_beta 62.69049060
_cell_angle_gamma 33.02623358
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.92207999
_cell_length_b 3.53445000
_cell_length_c 6.12905245
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.58972042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.6416458005031996,
1.548528227668143,
2.1643402978837765
],
[
0.00614154382879097,
0.012986114497783375,
0.02071608789373732
],
[
1.9047035770250935,
3.819220041009129,
0.20728805739805323
],
[
2.530674812641579,
2.9689067004994762,
2.3187563620271336
... | [
[
3.3886705115100075,
0,
-1.0046138331968457
],
[
-0.8336499883556534,
5.381730003225653,
-2.8119910746918158
],
[
0,
0,
6.21748197
]
] | [
26,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.519572 | 0 | 0.061549 | 8 | 8 | [
"Co",
"Fe",
"Se"
] |
mp-1222067 | mp-1222067 | Mn4Cr(Co2Ge)5 | # generated using pymatgen
data_Mn4Cr(Co2Ge)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.60038451
_cell_length_b 16.60038451
_cell_length_c 16.60038443
_cell_angle_alpha 14.06976591
_cell_angle_beta 14.06976591
_cell_angle_gamma 14.06976635
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Mn4Cr(Co2Ge)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06621793
_cell_length_b 4.06621793
_cell_length_c 49.30063388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.6125432073296406,
2.1068777619472265,
3.9263205354770108
],
[
1.2042232278841372,
0.7023171748096089,
6.841893352479261
],
[
4.8184588088661044,
2.8101819490106292,
10.754499642288481
],
[
2.4101388294206014,
1.4056213618730116,
13.67007245929073
],
... | [
[
4.035606455231486,
0,
0.4980042823838707
],
[
1.9870755815187555,
3.5124991238202377,
0.4980042823838707
],
[
0,
0,
16.60038443
]
] | [
25,
25,
25,
25,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.235479 | 0 | 0 | 166 | 166 | [
"Co",
"Cr",
"Ge",
"Mn"
] |
mp-1183856 | mp-1183856 | DyEr3 | # generated using pymatgen
data_DyEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737964
_cell_length_b 7.17737964
_cell_length_c 5.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737964
_cell_length_b 7.17737964
_cell_length_c 5.61262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4031567500000015,
4.143862204608367,
-2.379460840519069e-7
],
[
4.209470250000001,
2.0719311023041835,
3.5886897010269587
],
[
4.209470250000002,
5.182430101224952,
-1.7988526019959554
],
[
4.209470250000001,
2.0667264113751944,
-1.1867418136766152e-7
... | [
[
5.612627,
0,
3.4367428451790056e-16
],
[
2.379759169384502e-15,
6.215793306912549,
-3.588690176919126
],
[
0,
0,
7.17737964
]
] | [
66,
66,
68,
68,
68,
68,
68,
68
] | [
1,
1,
1
] | 0.01036 | 0 | 0.01036 | 194 | 194 | [
"Dy",
"Er"
] |
mp-1209140 | mp-1209140 | RbGa(SeO4)2 | # generated using pymatgen
data_RbGa(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14955436
_cell_length_b 5.14955436
_cell_length_c 9.07224100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000465
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_RbGa(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14955436
_cell_length_b 5.14955436
_cell_length_c 9.07224100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
4.5361205
],
[
0,
0,
0
],
[
3.2753229765166403e-16,
2.9730966656070352,
1.8132597364289993
],
[
2.574776999032492,
1.4865483328035172,
7.258981263571002
],
[
-0.4887699177263372,
1.4552624365913347,
1.2850375764450004
],
[
1... | [
[
5.149553998064982,
0,
1.4587499240787912e-15
],
[
-2.5747769990324905,
4.459644998410552,
3.1531926320046485e-16
],
[
0,
0,
9.072241
]
] | [
37,
31,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.513997 | 2.5128 | 0 | 150 | 150 | [
"Ga",
"O",
"Rb",
"Se"
] |
mp-5678 | mp-5678 | ErB2Rh3 | # generated using pymatgen
data_ErB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42584336
_cell_length_b 5.42584336
_cell_length_c 3.12158500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42584336
_cell_length_b 5.42584336
_cell_length_c 3.12158500
_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
],
[
1.1993421670726225e-15,
3.1326123713250005,
-4.2755379180976077e-7
],
[
5.99671083536311e-16,
1.5663061856624998,
2.712921466223105
],
[
1.560792500000001,
2.3494592784937502,
-1.3564611606653434
],
[
1.5607924999999996,
3.453588... | [
[
3.121585,
0,
1.9114195392581952e-16
],
[
1.7990132506089334e-15,
4.6989185569875005,
-2.712922321330687
],
[
0,
0,
5.42584336
]
] | [
68,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.708033 | 0 | 0.012206 | 191 | 191 | [
"B",
"Er",
"Rh"
] |
mp-19880 | mp-19880 | FeTe2 | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89602800
_cell_length_b 5.26000900
_cell_length_c 6.25867800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89602800
_cell_length_b 5.26000900
_cell_length_c 6.25867800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
1.9480139999999997,
2.6300045,
3.1293390000000003
],
[
-7.331760822486036e-17,
1.197367408724,
2.261723503572
],
[
-2.4876505104195317e-16,
4.062641591276001,
3.996954496428
],
[
1.948014,
1.432637091276,
5.391062503572
],
... | [
[
3.896028,
0,
2.385629109794232e-16
],
[
-3.220826592668135e-16,
5.260009,
3.220826592668135e-16
],
[
0,
0,
6.258678
]
] | [
26,
26,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.462003 | 0.1232 | 0 | 58 | 58 | [
"Fe",
"Te"
] |
mp-759978 | mp-759978 | LiCo7O7F | # generated using pymatgen
data_LiCo7O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29025216
_cell_length_b 3.29025216
_cell_length_c 20.87346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000319
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCo7O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29025216
_cell_length_b 3.29025216
_cell_length_c 20.87346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6451260006772301,
0.9498140004045474,
3.3281277205520006
],
[
1.6451260006772301,
0.9498140004045474,
13.64936684424
],
[
1.6451260006772301,
0.9498140004045474,
18.873389552984
],
[
1.6451260006772301,
0.9498140004045474,
8.415429240095998
],
[
... | [
[
3.2902520013544603,
0,
9.320525348368904e-16
],
[
-1.6451260006772304,
2.8494420012136423,
2.0146983880658327e-16
],
[
0,
0,
20.873464
]
] | [
3,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.458385 | 0 | 0.061191 | 156 | 156 | [
"Co",
"F",
"Li",
"O"
] |
mp-1516906 | mp-1516906 | NaPrEuWO6 | # generated using pymatgen
data_NaPrEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65241438
_cell_length_b 5.98995106
_cell_length_c 8.19299721
_cell_angle_alpha 90.01715920
_cell_angle_beta 89.77126651
_cell_angle_gamma 90.02182268
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPrEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65241438
_cell_length_b 5.98995106
_cell_length_c 9.93505097
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.44705737
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.647644170707377,
2.9770676242147682,
0.0260394784444098
],
[
2.8203570754607634,
0.018160151801784447,
4.110029472649615
],
[
2.6898335303343566,
3.453946979783263,
6.169555414947958
],
[
5.517794884196617,
5.530618264132267,
2.083999187957907
],
[... | [
[
5.652369337999794,
0,
0.02256524031690532
],
[
0.0022742948630258635,
5.989950359619775,
0.001793897693089695
],
[
0,
0,
8.19299721
]
] | [
11,
11,
59,
59,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.905075 | 0.3241 | 0 | 7 | 7 | [
"Eu",
"Na",
"O",
"Pr",
"W"
] |
mp-28921 | mp-28921 | Tl5Se2Br | # generated using pymatgen
data_Tl5Se2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17061412
_cell_length_b 9.17061412
_cell_length_c 9.17061412
_cell_angle_alpha 122.66441441
_cell_angle_beta 122.66441441
_cell_angle_gamma 85.44390214
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl5Se2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79884400
_cell_length_b 8.79884400
_cell_length_c 13.47447000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.8887707379322136,
0.038994670423378355,
4.417422766026831
],
[
-0.447056300657272,
1.5575324490625826,
5.657907356669026
],
[
4.32613225046467,
3.722602305354326,
1.4368347689962933
],
[
5.85941581410893,
5.809682820799312,
-4.929438412508469
],
[
... | [
[
7.720246238055028,
0,
-4.221072587320582
],
[
-2.30788672460337,
7.367215269861895,
-4.2210725885188625
],
[
0,
0,
9.17061412
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | -0.681733 | 0.6185 | 0 | 140 | 140 | [
"Br",
"Se",
"Tl"
] |
mp-1225832 | mp-1225832 | Cu2SnS3 | # generated using pymatgen
data_Cu2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68403538
_cell_length_b 6.68403538
_cell_length_c 6.68403538
_cell_angle_alpha 146.13225980
_cell_angle_beta 131.94089956
_cell_angle_gamma 60.08663874
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2SnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89368800
_cell_length_b 5.44358200
_cell_length_c 11.57203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5277933003839723,
4.123792568948814,
1.6182640782992215
],
[
0.5128942740820163,
0.8696541877229735,
1.6845530262243573
],
[
1.5379845077906869,
2.3679729257261486,
5.051365530620692
],
[
1.1635384292047397,
0.29573493280985047,
3.821532587807386
],
... | [
[
3.724863801179299,
0,
-1.134105774702664
],
[
-0.6749070532440561,
4.925795876109302,
-2.2166687718610176
],
[
0,
0,
6.68403538
]
] | [
29,
29,
50,
16,
16,
16
] | [
1,
1,
1
] | -0.577156 | 0.0014 | 0.001301 | 44 | 44 | [
"Cu",
"S",
"Sn"
] |
mp-1183785 | mp-1183785 | CoNi3 | # generated using pymatgen
data_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99085233
_cell_length_b 4.99085233
_cell_length_c 4.06891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99085233
_cell_length_b 4.99085233
_cell_length_c 4.06891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0172297500000012,
2.881469809035227,
2.202751774132825e-7
],
[
3.0516892500000004,
1.4407349045176134,
2.495426275137589
],
[
3.0516892500000012,
3.6009281575692826,
-1.2461381933154094
],
[
3.0516892500000004,
1.4425531119671147,
1.1027658232648984e-7... | [
[
4.068919,
0,
2.491494314669925e-16
],
[
1.6547857676662925e-15,
4.32220471355284,
-2.4954258345872335
],
[
0,
0,
4.99085233
]
] | [
27,
27,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | 0.0151 | 0 | 0.023696 | 194 | 194 | [
"Co",
"Ni"
] |
mp-1185478 | mp-1185478 | Lu3In | # generated using pymatgen
data_Lu3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75496227
_cell_length_b 6.75496227
_cell_length_c 5.47118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75496227
_cell_length_b 6.75496227
_cell_length_c 5.47118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3677962500000005,
0.9880363260805546,
1.7113292061665477
],
[
1.367796250000001,
3.873890272030277,
3.3774779333104323
],
[
1.3677962500000005,
0.9880363260805546,
5.043626398542517
],
[
4.103388750000002,
4.861932448079606,
1.6661521942966206
],
[... | [
[
5.471185,
0,
3.350134598896506e-16
],
[
2.2397007338449644e-15,
5.84996877416016,
-3.3774808695368326
],
[
0,
0,
6.75496227
]
] | [
71,
71,
71,
71,
71,
71,
49,
49
] | [
1,
1,
1
] | -0.239791 | 0 | 0.00594 | 194 | 194 | [
"In",
"Lu"
] |
mp-989608 | mp-989608 | Cs2NaAsCl6 | # generated using pymatgen
data_Cs2NaAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56026267
_cell_length_b 7.56026267
_cell_length_c 7.56026267
_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_Cs2NaAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69182600
_cell_length_b 10.69182600
_cell_length_c 10.69182600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.547379531503169,
4.629696465727891,
11.340394005
],
[
2.182459843834392,
1.5432321552426287,
3.780131335000001
],
[
4.36491968766878,
3.08646431048526,
7.56026267
],
[
0,
0,
0
],
[
5.517079523506144,
1.4570642446225015,
9.55586204411053... | [
[
6.54737953150317,
0,
3.7801313349999996
],
[
2.1824598438343883,
6.172928620970523,
3.780131334999999
],
[
0,
0,
7.56026267
]
] | [
55,
55,
11,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.826976 | 3.1542 | 0.015451 | 225 | 225 | [
"Cs",
"Na",
"As",
"Cl"
] |
mp-1189958 | mp-1189958 | TbAl3 | # generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51424961
_cell_length_b 12.51424961
_cell_length_c 12.51424927
_cell_angle_alpha 28.41832250
_cell_angle_beta 28.41832250
_cell_angle_gamma 28.41832595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14355559
_cell_length_b 6.14355559
_cell_length_c 36.00316852
_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
],
[
7.59932049330338,
4.575088959375335,
7.530702881482688
],
[
1.143157706992487,
0.6882257708034472,
7.9995692413221136
],
[
5.244044411274471,
3.1571203911767896,
4.318160475300819
],
[
3.498433789021395,
2.1061943390019917,
1... | [
[
5.955600039588389,
0,
1.5080114264024005
],
[
2.7868781607074773,
5.263314730178781,
1.5080114264024005
],
[
0,
0,
12.51424927
]
] | [
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.431502 | 0 | 0.004027 | 166 | 166 | [
"Al",
"Tb"
] |
mp-1024954 | mp-1024954 | HoCuSn | # generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52092757
_cell_length_b 4.52092757
_cell_length_c 7.21970300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999371
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52092757
_cell_length_b 4.52092757
_cell_length_c 7.21970300
_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,
0.03212767834999967
],
[
0,
0,
3.6419791783500006
],
[
2.7678126458098785e-16,
2.6101586668074805,
4.961343803085001
],
[
2.260463999909786,
1.3050793334037398,
1.3514923030850017
],
[
2.7678126458098785e-16,
2.6101586668074805,
1.9... | [
[
4.5209279998195715,
0,
1.280674671822183e-15
],
[
-2.2604639999097853,
3.9152380002112204,
2.7682697388887606e-16
],
[
0,
0,
7.219703
]
] | [
67,
67,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.59627 | 0 | 0 | 186 | 186 | [
"Ho",
"Cu",
"Sn"
] |
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