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-1031 | mp-1031 | GdCd | # generated using pymatgen
data_GdCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77216900
_cell_length_b 3.77216900
_cell_length_c 3.77216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77216900
_cell_length_b 3.77216900
_cell_length_c 3.77216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
1.8860844999999997,
1.8860845,
1.8860845000000002
],
[
0,
0,
0
]
] | [
[
3.772169,
0,
2.309787345846436e-16
],
[
-2.309787345846436e-16,
3.772169,
2.309787345846436e-16
],
[
0,
0,
3.772169
]
] | [
64,
48
] | [
1,
1,
1
] | -0.345093 | 0 | 0 | 221 | 221 | [
"Gd",
"Cd"
] |
mp-865386 | mp-865386 | GdGa3 | # generated using pymatgen
data_GdGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31733647
_cell_length_b 6.31733647
_cell_length_c 4.59281000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31733647
_cell_length_b 6.31733647
_cell_length_c 4.59281000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1482025000000013,
3.6473157314273363,
3.119225830532121e-7
],
[
3.444607500000001,
1.8236578657136682,
3.1586683909612923
],
[
3.444607500000002,
4.664541146975226,
-1.7618857905567336
],
[
3.4446075000000005,
1.6128649003315556,
1.3793403724748714e-7
... | [
[
4.59281,
0,
2.8122850327959776e-16
],
[
2.0945998266669828e-15,
5.470973597141004,
-3.1586677671161247
],
[
0,
0,
6.31733647
]
] | [
64,
64,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.548508 | 0 | 0 | 194 | 194 | [
"Ga",
"Gd"
] |
mp-3601 | mp-3601 | BaUS3 | # generated using pymatgen
data_BaUS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26197900
_cell_length_b 7.49293300
_cell_length_c 10.39596000
_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_BaUS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26197900
_cell_length_b 7.49293300
_cell_length_c 10.39596000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.1537101550890005,
0.423560516624,
2.5989900000000006
],
[
3.522720655089,
3.3229059833759997,
7.796970000000001
],
[
3.7392583449109993,
4.170027016624,
2.5989900000000006
],
[
0.10826884491099957,
7.069372483376,
7.796970000000001
],
[
3.63098... | [
[
7.261979,
0,
4.446679668912649e-16
],
[
-4.588098207337787e-16,
7.492933,
4.588098207337787e-16
],
[
0,
0,
10.39596
]
] | [
56,
56,
56,
56,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.022578 | 0 | 0 | 62 | 62 | [
"Ba",
"S",
"U"
] |
mp-1003486 | mp-1003486 | CaMnO2 | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60223339
_cell_length_b 6.60223339
_cell_length_c 6.60223339
_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_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33696800
_cell_length_b 9.33696800
_cell_length_c 9.33696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.811801224969235,
4.716863365744136,
9.903350084999998
],
[
5.717701837453853,
2.0215128710332007,
9.903350084999998
],
[
6.670652143696162,
4.716863365744136,
11.553908432499998
],
[
6.670652143696161,
4.716863365744136,
8.252791737499999
],
[
... | [
[
5.717701837453854,
0,
3.3011166949999993
],
[
1.9059006124846165,
5.3907009894218705,
3.301116694999999
],
[
0,
0,
6.602233389999999
]
] | [
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.617386 | 0 | 0.025223 | 227 | 227 | [
"Ca",
"Mn",
"O"
] |
mp-22012 | mp-22012 | Tb(MnGe)6 | # generated using pymatgen
data_Tb(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07863200
_cell_length_b 5.07863258
_cell_length_c 8.15977500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999621
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07863229
_cell_length_b 5.07863229
_cell_length_c 8.15977500
_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
],
[
1.2696578552334383,
2.1991122478172933,
6.117652590075001
],
[
-5.799999667210898e-7,
4.398224495634587,
6.117652590075001
],
[
-1.269658435233405,
2.1991122478172933,
6.117652590075
],
[
1.2696578552334383,
2.1991122478172933,
... | [
[
5.078632580933687,
0,
1.4386595217071077e-15
],
[
-2.53931687046681,
4.398224495634587,
3.109765566571233e-16
],
[
0,
0,
8.159775
]
] | [
65,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.302284 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Tb"
] |
mp-4840 | mp-4840 | GaCuSe2 | # generated using pymatgen
data_GaCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90834910
_cell_length_b 6.90834910
_cell_length_c 6.90834910
_cell_angle_alpha 131.56352483
_cell_angle_beta 131.56352483
_cell_angle_gamma 70.91927172
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GaCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66779400
_cell_length_b 5.66779400
_cell_length_c 11.25403801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.061590447811925,
2.53103579510268,
4.583344356214841
],
[
0.5079011096113583,
3.7965536926540207,
1.1291698060187176
],
[
0,
0,
0
],
[
3.6152797860124917,
1.2655178975513401,
1.1291698064109674
],
[
1.0171484409920064,
4.459082684451689,
... | [
[
5.168969124213058,
0,
-2.3250047433929075
],
[
-1.0457882285892084,
5.062071590205361,
-2.325004744177406
],
[
0,
0,
6.908349099999999
]
] | [
31,
31,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.713863 | 0.4581 | 0 | 122 | 122 | [
"Ga",
"Cu",
"Se"
] |
mp-18800 | mp-18800 | Cr2SiO4 | # generated using pymatgen
data_Cr2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75563004
_cell_length_b 5.71184292
_cell_length_c 6.38524601
_cell_angle_alpha 76.87411666
_cell_angle_beta 116.78975054
_cell_angle_gamma 120.25464442
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cr2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75563004
_cell_length_b 9.86771890
_cell_length_c 11.39978991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9768881705104546,
2.3876686056708545,
0.2992197920102478
],
[
-1.2116129906172077,
3.5271724626962664,
3.4918215754974598
],
[
3.5843499609105987,
1.030004448207843,
0.29925777321155844
],
[
1.395847244127149,
2.1694946337572074,
3.4918468864009737
]... | [
[
5.5625600257488665,
0,
-1.2970555586608745
],
[
-3.189821421289842,
4.55715868226938,
-1.2971097053261793
],
[
0,
0,
6.38524601
]
] | [
24,
24,
24,
24,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.507167 | 2.0376 | 0.019999 | 70 | 70 | [
"Cr",
"O",
"Si"
] |
mp-1103816 | mp-1103816 | BaGaH5 | # generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61165800
_cell_length_b 5.02455700
_cell_length_c 8.59863415
_cell_angle_alpha 89.82709226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02455700
_cell_length_b 4.61165800
_cell_length_c 8.59863415
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17290774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4967573968939996,
3.7894634372282794,
2.9345329936245355
],
[
1.190928396894,
1.2350706830332447,
5.679264288530388
],
[
0.7877726428759999,
1.2862053667751463,
1.2433230553022778
],
[
3.093601642876,
3.738328753486378,
7.370474226852645
],
[
3... | [
[
4.611658,
0,
2.8238261042311426e-16
],
[
-3.076639813792469e-16,
5.024534120261524,
0.015163132154922364
],
[
0,
0,
8.59863415
]
] | [
56,
56,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.364939 | 3.1796 | 0.000535 | 4 | 4 | [
"Ba",
"Ga",
"H"
] |
mp-1077147 | mp-1077147 | HoSi2 | # generated using pymatgen
data_HoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86410349
_cell_length_b 7.86410349
_cell_length_c 7.86410349
_cell_angle_alpha 150.90332163
_cell_angle_beta 150.90332163
_cell_angle_gamma 41.61702024
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95087400
_cell_length_b 3.95087400
_cell_length_c 14.70230200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7628801184407789,
2.8616327584588017,
2.939605156510874
],
[
1.78331787751156,
1.907755172305867,
-0.9924465885809585
],
[
3.096159135686401,
1.2666845707352372,
4.066323251825284
],
[
3.2742322559190584,
3.50270336002943,
4.752492217340009
],
[
... | [
[
3.8241933956531216,
0,
-0.9924465887646231
],
[
-0.2575576406300019,
3.8155103446117353,
-0.992446588397294
],
[
0,
0,
7.864103490000001
]
] | [
67,
67,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.476055 | 0 | 0.078275 | 141 | 141 | [
"Ho",
"Si"
] |
mp-669347 | mp-669347 | KCuF3 | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76071802
_cell_length_b 5.76071802
_cell_length_c 5.76071802
_cell_angle_alpha 118.81601605
_cell_angle_beta 118.81601605
_cell_angle_gamma 92.06325305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86350199
_cell_length_b 5.86350199
_cell_length_c 7.99888599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.584998848672599,
3.54676434356318,
1.388329044379425
],
[
-0.8207936212374407,
1.1822547811877266,
1.388329043895648
],
[
0.8821026137175791,
2.3645095623754533,
4.268688054137536
],
[
-0.7594846287573023,
4.729019124750907,
1.2846281219288325
],
[... | [
[
5.047379712384921,
0,
-2.776658087307519
],
[
-3.283174484949763,
4.729019124750907,
-0.2074018444174079
],
[
0,
0,
5.76071802
]
] | [
19,
19,
29,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.359646 | 0 | 0.000223 | 140 | 140 | [
"K",
"Cu",
"F"
] |
mp-1094056 | mp-1094056 | Si7Ge | # generated using pymatgen
data_Si7Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49906200
_cell_length_b 5.49906200
_cell_length_c 5.49906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Si7Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49906200
_cell_length_b 5.49906200
_cell_length_c 5.49906200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.3907567722960001,
1.3907567722960001,
1.3907567722960004
],
[
-1.6836021691532107e-16,
2.749531,
2.749531
],
[
2.749531,
2.749531,
3.3672043383064214e-16
],
[
2.749531,
0,
2.749531
],
[
4.108305227704,
1.3907567722960001,
4.108305227704... | [
[
5.499062,
0,
3.3672043383064214e-16
],
[
-3.3672043383064214e-16,
5.499062,
3.3672043383064214e-16
],
[
0,
0,
5.499062
]
] | [
14,
14,
14,
14,
14,
14,
14,
32
] | [
1,
1,
1
] | 0.070136 | 0.4267 | 0.070136 | 215 | 215 | [
"Ge",
"Si"
] |
mp-1225246 | mp-1225246 | Ga(FeO2)2 | # generated using pymatgen
data_Ga(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01367509
_cell_length_b 6.01367509
_cell_length_c 6.01367509
_cell_angle_alpha 120.91701300
_cell_angle_beta 120.40278722
_cell_angle_gamma 88.86135829
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ga(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93013000
_cell_length_b 5.97702600
_cell_length_c 8.58870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7379252725021064,
2.452981364878381,
-2.9470864548049707
],
[
0.8962473886270375,
4.905962729756762,
1.5814385707427645
],
[
3.4758505450042128,
4.905962729756762,
-2.887335364609942
],
[
2.5796031563771753,
0,
1.544901154647292
],
[
3.43528075... | [
[
5.159206312754351,
0,
-2.923872780705415
],
[
-1.6833557677501378,
4.905962729756762,
-2.9703001289045265
],
[
0,
0,
6.013675089999999
]
] | [
31,
31,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.796819 | 1.1583 | 0.056639 | 74 | 74 | [
"Fe",
"Ga",
"O"
] |
mp-1120725 | mp-1120725 | CsPbBr3 | # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43631265
_cell_length_b 8.43631265
_cell_length_c 6.02834400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13887476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91628000
_cell_length_b 11.94519800
_cell_length_c 6.02834400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0141719999999994,
4.22739854214909,
4.237657440828454
],
[
3.014172,
0.0018812921947230449,
0.0018858576469323038
],
[
6.028344,
4.1786114894043145,
8.411649526128748
],
[
6.028343999999999,
8.401496617543641,
4.198987534538116
],
[
-4.06697398... | [
[
6.028344,
0,
3.691296091879576e-16
],
[
-5.165736467553257e-16,
8.436287868714219,
0.020448098574537013
],
[
0,
0,
8.43631265
]
] | [
55,
55,
82,
82,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.629237 | 1.955 | 0.007656 | 38 | 38 | [
"Br",
"Cs",
"Pb"
] |
mp-29504 | mp-29504 | ClF | # generated using pymatgen
data_ClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73940100
_cell_length_b 6.56305600
_cell_length_c 7.33865805
_cell_angle_alpha 73.81786393
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ClF... | # generated using pymatgen
data_ClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56305600
_cell_length_b 3.73940100
_cell_length_c 7.33865805
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.18213607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl... | [
[
1.9075357593180002,
0.9638155042502781,
1.849645197574333
],
[
0.03783525931799994,
5.339216312863236,
-0.009385326977930387
],
[
1.8318652406820004,
5.339216312863236,
3.65994369802207
],
[
3.701565740682,
0.9638155042502781,
5.518974222574334
],
[
... | [
[
3.739401,
0,
2.289722732689206e-16
],
[
-3.859493869875996e-16,
6.303031817113515,
-1.829069154403598
],
[
0,
0,
7.33865805
]
] | [
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -0.579899 | 2.0897 | 0.061198 | 14 | 14 | [
"Cl",
"F"
] |
mp-1217790 | mp-1217790 | Ta(Mo2S5)2 | # generated using pymatgen
data_Ta(Mo2S5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59849812
_cell_length_b 6.63770031
_cell_length_c 8.55479159
_cell_angle_alpha 100.56296053
_cell_angle_beta 70.90563448
_cell_angle_gamma 81.93895969
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ta(Mo2S5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59849812
_cell_length_b 6.63770031
_cell_length_c 8.55479159
_cell_angle_alpha 100.56296053
_cell_angle_beta 109.09436552
_cell_angle_gamma 98.06104031
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.8904119228270884,
3.1869995955249375,
5.5009117096347815
],
[
0.7078520703246384,
3.1880573303381636,
4.874989284575533
],
[
2.8062975550484506,
3.1882739748179807,
2.430503094944589
],
[
-0.35311859436565757,
3.186872157595633,
1.860215506317827
],
... | [
[
5.2904748349234465,
0,
-1.8314085346217157
],
[
-1.4062036102308535,
6.371896465216353,
-1.2167958943517037
],
[
0,
0,
8.55479159
]
] | [
73,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.230304 | 0 | 0.008906 | 1 | 1 | [
"Mo",
"S",
"Ta"
] |
mp-1226860 | mp-1226860 | Ce3PrO8 | # generated using pymatgen
data_Ce3PrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76700379
_cell_length_b 6.76700379
_cell_length_c 6.76700379
_cell_angle_alpha 131.86294971
_cell_angle_beta 131.86294971
_cell_angle_gamma 70.44556923
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce3PrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51956000
_cell_length_b 5.51956000
_cell_length_c 11.05614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.505829926214557,
3.7037731710989656,
1.1324655762729599
],
[
2.017113402801134,
2.4691821140659775,
-2.25103631879678
],
[
3.5283968793877105,
1.2345910570329885,
1.1324655761334816
],
[
0,
0,
0
],
[
0.02788558189122287,
3.039686641520921,
... | [
[
5.039680355974288,
0,
-2.251036318936258
],
[
-1.0054535503720197,
4.938364228131954,
-2.2510363186573015
],
[
0,
0,
6.76700379
]
] | [
58,
58,
58,
59,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.692118 | 0 | 0.032375 | 139 | 139 | [
"Ce",
"O",
"Pr"
] |
mp-1185787 | mp-1185787 | Mg3Pb | # generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51315106
_cell_length_b 6.51315106
_cell_length_c 5.27305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51315106
_cell_length_b 6.51315106
_cell_length_c 5.27305000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9547875000000015,
4.720935685252537,
-1.6637494061225397
],
[
3.9547875000000015,
4.720935685252536,
1.6637478257698017
],
[
3.9547875000000006,
1.8392382729380332,
-3.078463072645293e-7
],
[
1.3182625000000014,
3.80131654878352,
3.256574893746784
],... | [
[
5.27305,
0,
3.2288119021219753e-16
],
[
2.159525163502462e-15,
5.640554821721554,
-3.256576474099524
],
[
0,
0,
6.51315106
]
] | [
12,
12,
12,
12,
12,
12,
82,
82
] | [
1,
1,
1
] | -0.037419 | 0 | 0.01199 | 194 | 194 | [
"Mg",
"Pb"
] |
mp-1001017 | mp-1001017 | Zn(InSe2)2 | # generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00330325
_cell_length_b 8.00330325
_cell_length_c 8.00330325
_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_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31838000
_cell_length_b 11.31838000
_cell_length_c 11.31838000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.931063928690563,
4.901002304814568,
12.004954875000001
],
[
0,
0,
0
],
[
3.4655319643452818,
2.4505011524072855,
10.004129062500002
],
[
3.4655319643452813,
2.450501152407285,
6.002477437500001
],
[
4.620709285793708,
5.717836022283664,
... | [
[
6.931063928690563,
0,
4.001651625
],
[
2.3103546428968538,
6.534669739752758,
4.001651625000001
],
[
0,
0,
8.00330325
]
] | [
30,
30,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.804082 | 0.0371 | 0.059227 | 227 | 227 | [
"In",
"Se",
"Zn"
] |
mp-1113566 | mp-1113566 | Cs2EuAgCl6 | # generated using pymatgen
data_Cs2EuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70395525
_cell_length_b 7.70395525
_cell_length_c 7.70395525
_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_Cs2EuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89503800
_cell_length_b 10.89503800
_cell_length_c 10.89503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.223940318706166,
1.5725632803113019,
3.8519776250000013
],
[
6.671820956118498,
4.717689840933904,
11.555932875
],
[
0,
0,
0
],
[
4.447880637412331,
3.1451265606226024,
7.70395525
],
[
3.342844723972974,
4.707883336317884,
5.78997690373... | [
[
6.671820956118498,
0,
3.8519776249999995
],
[
2.2239403187061657,
6.290253121245205,
3.851977625000001
],
[
0,
0,
7.70395525
]
] | [
55,
55,
63,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.067164 | 0 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Eu"
] |
mp-569008 | mp-569008 | PdCl2 | # generated using pymatgen
data_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41075700
_cell_length_b 4.42254900
_cell_length_c 11.57904900
_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_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41075700
_cell_length_b 4.42254900
_cell_length_c 11.57904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7053785,
0,
1.0442431606798572e-16
],
[
-1.3540151192305819e-16,
2.2112745,
5.7895245
],
[
-2.287427105914091e-16,
3.7356519569669997,
10.145805893829
],
[
1.7053785,
1.524377456967,
7.222767606171
],
[
-4.206031325470726e-17,
0.68689704303... | [
[
3.410757,
0,
2.0884863213597144e-16
],
[
-2.7080302384611637e-16,
4.422549,
2.7080302384611637e-16
],
[
0,
0,
11.579049
]
] | [
46,
46,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.860026 | 1.3653 | 0.03017 | 58 | 58 | [
"Pd",
"Cl"
] |
mp-1029375 | mp-1029375 | BaCN2 | # generated using pymatgen
data_BaCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73691828
_cell_length_b 5.73691828
_cell_length_c 5.73691801
_cell_angle_alpha 44.45054818
_cell_angle_beta 44.45054818
_cell_angle_gamma 44.45055776
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33996951
_cell_length_b 4.33996951
_cell_length_c 15.48237938
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.845452714709978,
1.826219898111421,
4.510048435118468
],
[
2.3890022629324923,
1.5332686593757758,
5.627137456759654
],
[
3.301903166487465,
2.1191711368470663,
3.3929594134772816
]
] | [
[
4.017526001683583,
0,
1.6415894301184681
],
[
1.673379427736374,
3.652439796222842,
1.6415894301184677
],
[
0,
0,
5.73691801
]
] | [
56,
6,
7,
7
] | [
1,
1,
1
] | -0.975621 | 2.982 | 0 | 166 | 166 | [
"Ba",
"C",
"N"
] |
mp-6983 | mp-6983 | NaAgO | # generated using pymatgen
data_NaAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18074445
_cell_length_b 7.18074445
_cell_length_c 7.18074445
_cell_angle_alpha 96.12109542
_cell_angle_beta 96.12109542
_cell_angle_gamma 141.88186416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59842800
_cell_length_b 9.59842800
_cell_length_c 4.68964000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.4632917727068397,
2.3059489690742927,
2.945226420307435
],
[
3.679574450360895,
4.481164557401608,
3.7109103782125135
],
[
2.9692735825761587,
2.3059489690742923,
5.766885945494045
],
[
5.185556260230214,
4.481164557401607,
6.532569903399123
],
[
... | [
[
4.432565355725963,
0,
1.5313679159545173
],
[
2.2162826772110904,
6.7871135264759,
0.7656839577520426
],
[
0,
0,
7.180744449999999
]
] | [
11,
11,
11,
11,
47,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.046756 | 1.4612 | 0 | 139 | 139 | [
"Ag",
"Na",
"O"
] |
mp-1183453 | mp-1183453 | Ca2TlHg | # generated using pymatgen
data_Ca2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43016289
_cell_length_b 5.43016289
_cell_length_c 5.43016289
_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_Ca2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67941000
_cell_length_b 7.67941000
_cell_length_c 7.67941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.567553003142508,
1.1084273583914048,
2.7150814449999996
],
[
4.702659009427525,
3.325282075174216,
8.145244335
],
[
0,
0,
0
],
[
3.1351060062850165,
2.216854716782811,
5.430162889999999
]
] | [
[
4.702659009427525,
0,
2.7150814449999996
],
[
1.5675530031425076,
4.433709433565621,
2.7150814449999996
],
[
0,
0,
5.43016289
]
] | [
20,
20,
81,
80
] | [
1,
1,
1
] | -0.502136 | 0 | 0 | 225 | 225 | [
"Ca",
"Hg",
"Tl"
] |
mp-18953 | mp-18953 | NaV(OF)2 | # generated using pymatgen
data_NaV(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57551600
_cell_length_b 6.56286279
_cell_length_c 7.32158901
_cell_angle_alpha 110.04631364
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaV(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56286279
_cell_length_b 3.57551600
_cell_length_c 7.32158901
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.04631364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9784363778839997,
2.248937906979488,
4.926468213149816
],
[
2.7661979533999994,
3.9163194207490037,
0.14550525563948435
],
[
2.6595081314759996,
5.310968446111793,
3.8112337745794607
],
[
0.871821641796,
0.8543258731606649,
1.2607188749275822
],
[
... | [
[
3.575516,
0,
2.1893721123500738e-16
],
[
-3.775131326161231e-16,
6.165257327728492,
-2.2496155412107
],
[
0,
0,
7.32158901
]
] | [
11,
11,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.700881 | 0.001 | 0 | 4 | 4 | [
"F",
"Na",
"O",
"V"
] |
mp-541150 | mp-541150 | BaMn4O8 | # generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09430791
_cell_length_b 7.09430791
_cell_length_c 7.09430791
_cell_angle_alpha 92.85074165
_cell_angle_beta 92.85074165
_cell_angle_gamma 154.22800500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78019600
_cell_length_b 9.78019600
_cell_length_c 3.16423000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5422705800609857,
4.289029222600972e-16,
7.447138362542791
],
[
2.292335369295799,
1.2771117760640815,
4.168508793115933
],
[
2.3344763701783995,
5.638531133255684,
3.984290474350294
],
[
1.2574579294258477,
3.363333025589847,
1.5977858360100137
],
... | [
[
3.084541160121972,
0,
0.7056609050855817
],
[
1.542270579352227,
6.915642909319765,
0.35283045238064553
],
[
0,
0,
7.09430791
]
] | [
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108862 | 0 | 0.058587 | 87 | 87 | [
"Ba",
"Mn",
"O"
] |
mp-778079 | mp-778079 | BaYF5 | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90673800
_cell_length_b 3.90673800
_cell_length_c 6.76397700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90673800
_cell_length_b 3.90673800
_cell_length_c 6.76397700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.9533689999999997,
1.953369,
3.3819885000000003
],
[
0,
0,
0
],
[
1.953369,
0,
5.509117222983
],
[
1.953369,
0,
1.254859777017
],
[
-1.196093546701833e-16,
1.953369,
5.509117222983
],
[
-1.196093546701833e-16,
1.953369,
1... | [
[
3.906738,
0,
2.392187093403666e-16
],
[
-2.392187093403666e-16,
3.906738,
2.392187093403666e-16
],
[
0,
0,
6.763977
]
] | [
56,
39,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.30361 | 6.4525 | 0.039825 | 123 | 123 | [
"Ba",
"F",
"Y"
] |
mp-1227724 | mp-1227724 | Ca3Mn4BiO12 | # generated using pymatgen
data_Ca3Mn4BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66142300
_cell_length_b 5.41155300
_cell_length_c 5.49067003
_cell_angle_alpha 89.76794325
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3Mn4BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41155300
_cell_length_b 7.66142300
_cell_length_c 5.49067003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.23205675
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.060260412804098926,
5.2489935714359115,
7.661423
],
[
2.753430618337889,
2.9862411229723302,
3.8307115000000005
],
[
5.380015824537456,
0.2314847498428209,
3.8307115000000005
],
[
5.417346695645546,
2.757254607502813,
1.9430058256070004
],
[
2.... | [
[
5.411553,
0,
3.313620529933128e-16
],
[
0.02223800024801351,
5.490624996271843,
3.362065738706901e-16
],
[
0,
0,
7.661423
]
] | [
20,
20,
20,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.341177 | 0 | 0.032784 | 6 | 6 | [
"Bi",
"Ca",
"Mn",
"O"
] |
mp-1226720 | mp-1226720 | CdSnAu | # generated using pymatgen
data_CdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70074123
_cell_length_b 4.70074123
_cell_length_c 4.70074123
_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_CdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64785200
_cell_length_b 6.64785200
_cell_length_c 6.64785200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.070961321796909,
2.8786043565907447,
7.051111844999999
],
[
1.356987107265636,
0.9595347855302477,
2.350370614999999
],
[
0,
0,
0
]
] | [
[
4.07096132179691,
0,
2.3503706149999997
],
[
1.3569871072656352,
3.8381391421209927,
2.350370615
],
[
0,
0,
4.700741229999999
]
] | [
48,
50,
79
] | [
1,
1,
1
] | -0.194813 | 0 | 0 | 216 | 216 | [
"Au",
"Cd",
"Sn"
] |
mp-625996 | mp-625996 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64313400
_cell_length_b 3.38049600
_cell_length_c 5.64919792
_cell_angle_alpha 79.81485707
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38049600
_cell_length_b 3.64313400
_cell_length_c 5.64919792
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.18514293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.27792971132322486,
6.539077710913088e-34,
1.6955787202406138
],
[
2.987222022488713,
1.8215669999999997,
3.610220281130495
],
[
1.5122933764347013,
3.643134,
4.7497819388839995
],
[
1.5867100780993957,
1.8215669999999997,
1.8516888078021796
],
[
... | [
[
3.3272244328308296,
0,
-0.5977715111893189
],
[
-2.230776195982447e-16,
3.643134,
2.230776195982447e-16
],
[
0,
0,
5.64919792
]
] | [
11,
11,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.481332 | 2.9046 | 0.070481 | 6 | 6 | [
"H",
"Na",
"O"
] |
mp-567905 | mp-567905 | U3Ni3Sn4 | # generated using pymatgen
data_U3Ni3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08991222
_cell_length_b 8.08991222
_cell_length_c 8.08991222
_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_U3Ni3Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34142600
_cell_length_b 9.34142600
_cell_length_c 9.34142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4767026492562946,
2.4770196252946475,
-0.6741593517413924
],
[
-2.383513246281472,
5.7797124590208435,
-0.6741593512930399
],
[
0.4767026492562946,
4.1283660421577455,
3.3707967582586083
],
[
5.243729141819237,
0.8256732084315491,
0.6741593508446886
... | [
[
7.627242388100709,
0,
-2.6966374078622724
],
[
-3.813621194050355,
6.605385667452391,
-2.6966374060688643
],
[
0,
0,
8.08991222
]
] | [
92,
92,
92,
92,
92,
92,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.206633 | 0 | 0.006885 | 220 | 220 | [
"Ni",
"Sn",
"U"
] |
mp-753549 | mp-753549 | LiV6O7F5 | # generated using pymatgen
data_LiV6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81366400
_cell_length_b 6.09138736
_cell_length_c 6.13815333
_cell_angle_alpha 100.73310583
_cell_angle_beta 100.40312049
_cell_angle_gamma 98.79544098
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81366400
_cell_length_b 6.09138736
_cell_length_c 6.13815333
_cell_angle_alpha 100.73310583
_cell_angle_beta 100.40312049
_cell_angle_gamma 98.79544098
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.548099421453287,
5.762087155842849,
-2.152156399833589
],
[
1.0186985114886304,
3.5706409854536374,
-0.18033069031550825
],
[
4.098225758846511,
3.8850125608390655,
0.6951860121859135
],
[
3.2224391432064055,
0.9282109238152331,
1.286757517338218
],
... | [
[
5.718096885296581,
0,
-1.049789081319453
],
[
-1.1552537761285642,
5.872262545725755,
-1.134425527028957
],
[
0,
0,
6.13815333
]
] | [
3,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.752927 | 1.519 | 0.05692 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-1071260 | mp-1071260 | LaSnAu | # generated using pymatgen
data_LaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81123325
_cell_length_b 4.81123325
_cell_length_c 7.93419700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81123325
_cell_length_b 4.81123325
_cell_length_c 7.93419700
_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,
2.4136779377640005
],
[
0,
0,
6.380776437764
],
[
2.405617000607908,
1.3888833337250062,
4.617186931195001
],
[
8.001920608506768e-16,
2.777766667450012,
0.6500884311950005
],
[
8.001920608506768e-16,
2.777766667450012,
4.0228203655... | [
[
4.811234001215814,
0,
1.3629116689787361e-15
],
[
-2.4056170006079056,
4.166650001175019,
2.9460306997819084e-16
],
[
0,
0,
7.934197
]
] | [
57,
57,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.867995 | 0 | 0 | 186 | 186 | [
"Au",
"La",
"Sn"
] |
mp-1540904 | mp-1540904 | KTaF6 | # generated using pymatgen
data_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34129923
_cell_length_b 5.34129923
_cell_length_c 10.00263989
_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_KTaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34129923
_cell_length_b 5.34129923
_cell_length_c 10.00263989
_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,
5.001319945
],
[
2.670649615,
2.670649615,
2.5006599725000003
],
[
2.670649615,
2.670649615,
7.5019799175
],
[
1.3039174873106691,
1.3039174873106691,
2.5006599725
],
[
4.03738174268933,
4.03738174268933,
... | [
[
5.34129923,
0,
3.270602502653861e-16
],
[
-3.270602502653861e-16,
5.34129923,
3.270602502653861e-16
],
[
0,
0,
10.00263989
]
] | [
19,
19,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.601117 | 6.2586 | 0 | 132 | 132 | [
"F",
"K",
"Ta"
] |
mp-1038860 | mp-1038860 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55429271
_cell_length_b 6.55429271
_cell_length_c 8.06143506
_cell_angle_alpha 73.06853327
_cell_angle_beta 73.06853327
_cell_angle_gamma 28.32789652
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71007801
_cell_length_b 3.20763600
_cell_length_c 8.06143506
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47914759
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.595014187105608e-16,
0.24496152121789894,
0.09676320990937348
],
[
1.6038180011479808,
2.210812280131563,
2.1106727068618873
],
[
3.4150748968727223e-16,
3.82379285206664,
4.214885945416849
],
[
1.6038180011479803,
2.6153152058445386,
6.599788904276503... | [
[
3.2076360022959602,
0,
1.96411058152078e-16
],
[
-1.6038180011479801,
6.061603514250674,
-1.9087911314695312
],
[
0,
0,
8.06143506
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.059679 | 0 | 0.072216 | 8 | 8 | [
"Ce",
"Mg"
] |
mp-677308 | mp-677308 | NaPr2Cl6 | # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95570600
_cell_length_b 7.98991200
_cell_length_c 16.00004754
_cell_angle_alpha 60.04417122
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98991200
_cell_length_b 3.95570600
_cell_length_c 16.00004754
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.95582878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.176731637357846e-33,
0,
6.93130550451873
],
[
1.9778529999999999,
3.9949559965872505,
0.00016512894585019212
],
[
0.988641689168,
3.9951983572510437,
9.241905811655313
],
[
0.9892113108319999,
0.00012783859189091987,
2.3106338708815
],
[
2.9664... | [
[
3.955706,
0,
2.42217134563399e-16
],
[
-4.892410073955101e-16,
7.989911993174501,
0.0003302578917000809
],
[
0,
0,
13.862611009037462
]
] | [
11,
11,
59,
59,
59,
59,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.456219 | 0 | 0.055635 | 14 | 14 | [
"Cl",
"Na",
"Pr"
] |
mp-1222965 | mp-1222965 | LaYIn6 | # generated using pymatgen
data_LaYIn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75329600
_cell_length_b 4.75329600
_cell_length_c 9.38039200
_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_LaYIn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75329600
_cell_length_b 4.75329600
_cell_length_c 9.38039200
_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,
4.690196
],
[
2.376648,
2.376648,
2.9105543658999587e-16
],
[
2.376648,
2.376648,
4.690196
],
[
2.376648,
0,
2.3983411049920003
],
[
2.376648,
0,
6.982050895008
],
[
-1.4552771829499793e-16,
... | [
[
4.753296,
0,
2.9105543658999587e-16
],
[
-2.9105543658999587e-16,
4.753296,
2.9105543658999587e-16
],
[
0,
0,
9.380392
]
] | [
57,
39,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.448046 | 0 | 0 | 123 | 123 | [
"In",
"La",
"Y"
] |
mp-773500 | mp-773500 | LiMnCuO4 | # generated using pymatgen
data_LiMnCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89279514
_cell_length_b 5.89279514
_cell_length_c 5.89279514
_cell_angle_alpha 121.36649412
_cell_angle_beta 120.46313375
_cell_angle_gamma 88.42449697
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMnCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77066600
_cell_length_b 5.85149600
_cell_length_c 8.44745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7025681840531803,
4.188190909804599,
-2.8609318608269865
],
[
1.6975627703073453,
0.6219955967954374,
3.022949844180484
],
[
1.7000654771802628,
2.405093253300018,
0.08100899167674847
],
[
4.215862750902052,
2.405093253300018,
-1.3317580106714724
],
... | [
[
5.031594547443579,
0,
-2.825534004696442
],
[
-1.631463593083053,
4.810186506600036,
-2.905243151950061
],
[
0,
0,
5.8927951400000005
]
] | [
3,
3,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.63252 | 0 | 0.003646 | 74 | 74 | [
"Cu",
"Li",
"Mn",
"O"
] |
mp-1222883 | mp-1222883 | LaDy | # generated using pymatgen
data_LaDy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66002644
_cell_length_b 3.66002644
_cell_length_c 5.96489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000791
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaDy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66002644
_cell_length_b 3.66002644
_cell_length_c 5.96489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.830013001204332,
1.0565586672948164,
2.9824465
]
] | [
[
3.6600260024086646,
0,
1.0368009841524664e-15
],
[
-1.8300130012043332,
3.1696760018844485,
2.241119832270341e-16
],
[
0,
0,
5.964893
]
] | [
57,
66
] | [
1,
1,
1
] | 0.046995 | 0 | 0.046995 | 187 | 187 | [
"Dy",
"La"
] |
mp-1227694 | mp-1227694 | BaSr3Pd2(OF)4 | # generated using pymatgen
data_BaSr3Pd2(OF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12893200
_cell_length_b 4.12893200
_cell_length_c 13.30505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaSr3Pd2(OF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12893200
_cell_length_b 4.12893200
_cell_length_c 13.30505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.064466,
2.064466,
1.8119623564160003
],
[
0,
0,
8.494825884096
],
[
0,
0,
4.933408324352
],
[
2.064466,
2.064466,
11.411373989632
],
[
0,
0,
0.05242192064
],
[
2.064466,
2.064466,
6.668188050912001
],
[
2.064466,... | [
[
4.128932,
0,
2.5282416788485395e-16
],
[
-2.5282416788485395e-16,
4.128932,
2.5282416788485395e-16
],
[
0,
0,
13.305056
]
] | [
56,
38,
38,
38,
46,
46,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.888731 | 0 | 0.069868 | 99 | 99 | [
"Ba",
"F",
"O",
"Pd",
"Sr"
] |
mp-1205987 | mp-1205987 | Dy2MgCu2 | # generated using pymatgen
data_Dy2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73388800
_cell_length_b 7.73388800
_cell_length_c 3.61747600
_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_Dy2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73388800
_cell_length_b 7.73388800
_cell_length_c 3.61747600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8087380000000002,
5.186329825024001,
1.3193858250240005
],
[
1.8087379999999997,
2.547558174976,
6.414502174976
],
[
1.808738,
1.319385825024,
2.547558174976
],
[
1.8087379999999995,
6.414502174976,
5.186329825024001
],
[
0,
0,
0
],
... | [
[
3.617476,
0,
2.2150652021961854e-16
],
[
-4.735640592082063e-16,
7.733888,
4.735640592082063e-16
],
[
0,
0,
7.733888
]
] | [
66,
66,
66,
66,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.235698 | 0 | 0 | 127 | 127 | [
"Cu",
"Dy",
"Mg"
] |
mp-1211085 | mp-1211085 | LiCa2FeN2 | # generated using pymatgen
data_LiCa2FeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34630200
_cell_length_b 5.34630200
_cell_length_c 6.70142700
_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_LiCa2FeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34630200
_cell_length_b 5.34630200
_cell_length_c 6.70142700
_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,
3.3507135
],
[
2.673151,
2.673151,
3.2736658157875463e-16
],
[
-1.6368329078937732e-16,
2.673151,
1.6753567500000002
],
[
-1.6368329078937732e-16,
2.673151,
5.02607025
],
[
2.673151,
0,
1.6753567500000002
],
[
2.673151,
... | [
[
5.346302,
0,
3.2736658157875463e-16
],
[
-3.2736658157875463e-16,
5.346302,
3.2736658157875463e-16
],
[
0,
0,
6.701427
]
] | [
3,
3,
20,
20,
20,
20,
26,
26,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.724132 | 0.667 | 0.021102 | 136 | 136 | [
"Ca",
"Fe",
"Li",
"N"
] |
mp-1212232 | mp-1212232 | Ho4Ga12Pd | # generated using pymatgen
data_Ho4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48006753
_cell_length_b 7.48006753
_cell_length_c 7.48006753
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63723800
_cell_length_b 8.63723800
_cell_length_c 8.63723800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.526137650148185,
3.4218248793305616e-16,
-1.2466779222194044
],
[
1.763068825074092,
3.0537247815921305,
1.2466779213902979
],
[
-1.763068825074093,
3.0537247815921305,
6.233389608609702
],
[
4.321453256035067e-17,
7.484976600327391e-17,
3.740033765
... | [
[
7.05227530029637,
0,
-2.49335584443881
],
[
-3.526137650148186,
6.107449563184261,
-2.4933558427805957
],
[
0,
0,
7.48006753
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.601866 | 0 | 0 | 229 | 229 | [
"Ga",
"Ho",
"Pd"
] |
mp-761275 | mp-761275 | LiVF5 | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30026829
_cell_length_b 5.30026829
_cell_length_c 7.61042629
_cell_angle_alpha 68.79685356
_cell_angle_beta 68.79685356
_cell_angle_gamma 74.21870030
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45377400
_cell_length_b 6.39570800
_cell_length_c 7.61042629
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.96976119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.37732792335676085,
2.533888438018731,
4.69202714342141
],
[
2.7485028674950627,
2.3419744738091843,
0.13379156366289569
],
[
0,
0,
0
],
[
2.4942076440662286,
0,
2.873773704932658
],
[
1.9099426655565832,
3.556356890629045,
5.37674566250... | [
[
4.988415288132458,
0,
-1.7912445000908954
],
[
-1.8625844972806347,
4.875862911827916,
-0.9217287027810092
],
[
0,
0,
7.5387919099562115
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.097555 | 1.9036 | 0.002926 | 15 | 15 | [
"F",
"Li",
"V"
] |
mp-642304 | mp-642304 | Ba(Ge3Pt)4 | # generated using pymatgen
data_Ba(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64508347
_cell_length_b 7.64508347
_cell_length_c 7.64508347
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82778200
_cell_length_b 8.82778200
_cell_length_c 8.82778200
_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
],
[
3.121854834981823,
0.9538619733981616,
1.0392548078943373
],
[
4.820861306149819,
2.2266808489076215,
-1.509111445760969
],
[
2.869064589713924,
3.061654176052346,
3.5876134162394746
],
[
-1.5834934058396415,
5.288328782775455,
... | [
[
7.20785382056371,
0,
-2.548361157796531
],
[
-3.603926910281855,
6.2421845139891,
-2.5483611561017345
],
[
0,
0,
7.64508347
]
] | [
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.369342 | 0 | 0 | 204 | 204 | [
"Ba",
"Ge",
"Pt"
] |
mp-1216354 | mp-1216354 | VCrP2 | # generated using pymatgen
data_VCrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11539900
_cell_length_b 5.40467800
_cell_length_c 6.06561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11539900
_cell_length_b 5.40467800
_cell_length_c 6.06561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-1.6723247064146607e-16,
2.731113505672,
2.6792670641100003
],
[
-1.761930313413108e-18,
0.028774505671999996,
3.38634793589
],
[
1.5576994999999998,
2.6551021142799995,
0.36831020841500023
],
[
1.5576994999999998,
5.35744111428,
5.697304791585
],
[
... | [
[
3.115399,
0,
1.9076317067084326e-16
],
[
-3.3094108065610593e-16,
5.404678,
3.3094108065610593e-16
],
[
0,
0,
6.065615
]
] | [
23,
23,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.673011 | 0 | 0.003771 | 26 | 26 | [
"Cr",
"P",
"V"
] |
mp-762225 | mp-762225 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40390300
_cell_length_b 4.58013700
_cell_length_c 6.98229272
_cell_angle_alpha 72.64213507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_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 4.58013700
_cell_length_b 5.40390300
_cell_length_c 6.98229272
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.35786493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9655290807156143,
3.967496947473,
4.464675684002099
],
[
1.4060284060144905,
1.265545447473,
1.1511836936855298
],
[
1.1592671005610364,
1.245745546881,
4.884278136214636
],
[
3.2122903861690686,
3.9476970468809993,
0.7315812414729935
],
[
0.80... | [
[
4.371557486730105,
0,
-1.3664333423123716
],
[
-3.3089362559263893e-16,
5.403903,
3.3089362559263893e-16
],
[
0,
0,
6.98229272
]
] | [
56,
56,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.670384 | 4.474 | 0.013237 | 4 | 4 | [
"Ba",
"C",
"O"
] |
mp-1567273 | mp-1567273 | MgMn(GeO3)2 | # generated using pymatgen
data_MgMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26927974
_cell_length_b 6.77480543
_cell_length_c 6.77479206
_cell_angle_alpha 86.70608140
_cell_angle_beta 82.38576796
_cell_angle_gamma 82.38558923
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85242126
_cell_length_b 9.30168735
_cell_length_c 5.26927974
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.49950721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.149396739545464,
1.8257426432279513,
5.560858368519031
],
[
1.9270579794184817,
4.883810578234256,
2.30138006230199
],
[
1.3862387062340373,
0.632983428532252,
6.3469235749579935
],
[
4.690239565878565,
6.0765496643508055,
1.5153375034039644
],
[
... | [
[
5.222818696963051,
0,
0.6981932662434118
],
[
0.8536482758638823,
6.709526383356674,
0.38926719167276147
],
[
0,
0,
6.77479206
]
] | [
12,
12,
25,
25,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.332825 | 1.3796 | 0.009052 | 15 | 15 | [
"Ge",
"Mg",
"Mn",
"O"
] |
mp-1176413 | mp-1176413 | MnWO4 | # generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49042409
_cell_length_b 5.49050400
_cell_length_c 6.21765077
_cell_angle_alpha 90.00000550
_cell_angle_beta 63.80475780
_cell_angle_gamma 89.99998403
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88234436
_cell_length_b 3.88234436
_cell_length_c 11.15813431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4633005894010545,
2.7452739620158115,
-1.2118020375350087
],
[
4.9265253160283855,
0.0000329430239997259,
3.7940016930976133
],
[
2.463261668341539,
4.117839566471718,
1.8969993448287035
],
[
4.926525807208846,
1.372593056975906,
0.6851764398539264
]... | [
[
4.926530242546839,
0,
-2.423645282900061
],
[
0.0000019648161553594,
5.490503999999623,
5.270505469292979e-7
],
[
0,
0,
6.21765077
]
] | [
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.149402 | 0.3539 | 0.067161 | 119 | 119 | [
"Mn",
"O",
"W"
] |
mp-1208525 | mp-1208525 | Sr2YCu2PbO7 | # generated using pymatgen
data_Sr2YCu2PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82078000
_cell_length_b 3.82078000
_cell_length_c 12.28713400
_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_Sr2YCu2PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82078000
_cell_length_b 3.82078000
_cell_length_c 12.28713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9103899999999998,
1.91039,
2.619506384594
],
[
1.9103899999999998,
1.91039,
9.667627615406
],
[
1.9103899999999998,
1.91039,
6.143567
],
[
0,
0,
4.4387271575
],
[
0,
0,
7.8484068425
],
[
0,
0,
0
],
[
-1.169776499... | [
[
3.82078,
0,
2.339552998623112e-16
],
[
-2.339552998623112e-16,
3.82078,
2.339552998623112e-16
],
[
0,
0,
12.287134
]
] | [
38,
38,
39,
29,
29,
82,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.273383 | 0 | 0.052642 | 123 | 123 | [
"Cu",
"O",
"Pb",
"Sr",
"Y"
] |
mp-1102384 | mp-1102384 | Rb2S | # generated using pymatgen
data_Rb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14692400
_cell_length_b 8.46901000
_cell_length_c 10.02205500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14692400
_cell_length_b 8.46901000
_cell_length_c 10.02205500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.286731,
0.16822841464000002,
8.328598300485
],
[
1.2867309999999998,
4.40273341464,
6.704484199515001
],
[
3.8601929999999998,
8.300781585360001,
1.6934566995150009
],
[
3.8601929999999998,
4.066276585360001,
3.3175708004850004
],
[
1.286731,
... | [
[
5.146924,
0,
3.151582001027346e-16
],
[
-5.185772994223464e-16,
8.46901,
5.185772994223464e-16
],
[
0,
0,
10.022055
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.133626 | 1.9681 | 0.027441 | 62 | 62 | [
"Rb",
"S"
] |
mp-10844 | mp-10844 | Te2Ir | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54262500
_cell_length_b 6.54262500
_cell_length_c 6.54262500
_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_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54262500
_cell_length_b 6.54262500
_cell_length_c 6.54262500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.40123497175,
0.87007752825,
5.67254747175
],
[
0.8700775282499996,
5.67254747175,
2.4012349717500006
],
[
5.67254747175,
2.40123497175,
0.8700775282500005
],
[
4.14139002825,
4.14139002825,
4.141390028250001
],
[
2.40123497175,
2.4012349717... | [
[
6.542625,
0,
4.006202382135726e-16
],
[
-4.006202382135726e-16,
6.542625,
4.006202382135726e-16
],
[
0,
0,
6.542625
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.508489 | 0 | 0.072232 | 205 | 205 | [
"Te",
"Ir"
] |
mp-570272 | mp-570272 | Tb2Mg3Ni2 | # generated using pymatgen
data_Tb2Mg3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73055680
_cell_length_b 10.73055680
_cell_length_c 3.63011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.76342302
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb2Mg3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95453400
_cell_length_b 21.09362600
_cell_length_c 3.63011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.630119,
0.6859341328270258,
3.658797232967568
],
[
5.147415236705978e-16,
3.200884732107359,
6.343077008854132
],
[
1.8150595000000005,
2.2543121866544285,
1.2940251475151252
],
[
1.8150595000000003,
1.6325066782799562,
8.707849094306575
],
[
0... | [
[
3.630119,
0,
2.2228068069369954e-16
],
[
6.250481451891418e-16,
3.8868188649343844,
-0.7286825581783003
],
[
0,
0,
10.7305568
]
] | [
65,
65,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | -0.284312 | 0 | 0 | 65 | 65 | [
"Tb",
"Mg",
"Ni"
] |
mp-445 | mp-445 | NdCo2 | # generated using pymatgen
data_NdCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14421880
_cell_length_b 5.14421880
_cell_length_c 5.14421880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27502399
_cell_length_b 7.27502399
_cell_length_c 7.27502399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.455024163425501,
3.150177796308097,
7.7163281999999995
],
[
0,
0,
0
],
[
2.9700161089503334,
3.675207429026113,
5.1442188
],
[
2.2275120817127503,
1.575088898154049,
3.8581641
],
[
2.2275120817127503,
1.575088898154049,
6.4302735
],
... | [
[
4.455024163425501,
0,
2.5721094000000004
],
[
1.4850080544751667,
4.200237061744129,
2.5721094
],
[
0,
0,
5.144218799999999
]
] | [
60,
60,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.030274 | 0 | 0.032341 | 227 | 227 | [
"Nd",
"Co"
] |
mp-29606 | mp-29606 | Rb2Zn3O4 | # generated using pymatgen
data_Rb2Zn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41706780
_cell_length_b 8.41706780
_cell_length_c 5.87011771
_cell_angle_alpha 78.96159012
_cell_angle_beta 78.96159012
_cell_angle_gamma 46.22958701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Zn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.48269401
_cell_length_b 6.60865400
_cell_length_c 5.87011771
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.01569588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.35380889683361816,
4.533613706445189,
4.49837037171232
],
[
2.3583692187001852,
5.952642773638078,
-1.134835204729619
],
[
5.60922040175102,
1.5233912628132107,
0.20037383245727436
],
[
2.8970422862172156,
0.10436219562032222,
5.8335794088992134
],
... | [
[
5.7615149473168055,
0,
-1.1239339131375443
],
[
-0.5061034423994042,
6.0570049692584,
-2.5943896826928627
],
[
0,
0,
8.4170678
]
] | [
37,
37,
37,
37,
30,
30,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.678057 | 1.4122 | 0 | 15 | 15 | [
"O",
"Rb",
"Zn"
] |
mp-20360 | mp-20360 | PuIn3 | # generated using pymatgen
data_PuIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67006600
_cell_length_b 4.67006600
_cell_length_c 4.67006600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67006600
_cell_length_b 4.67006600
_cell_length_c 4.67006600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.335033,
0,
2.335033
],
[
-1.429795344676721e-16,
2.335033,
2.335033
],
[
2.335033,
2.335033,
2.859590689353442e-16
]
] | [
[
4.670066,
0,
2.859590689353442e-16
],
[
-2.859590689353442e-16,
4.670066,
2.859590689353442e-16
],
[
0,
0,
4.670066
]
] | [
94,
49,
49,
49
] | [
1,
1,
1
] | -0.228982 | 0 | 0 | 221 | 221 | [
"In",
"Pu"
] |
mvc-3578 | mvc-3578 | Ca2Cr3O8 | # generated using pymatgen
data_Ca2Cr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32661027
_cell_length_b 6.32661027
_cell_length_c 5.04584555
_cell_angle_alpha 72.37370244
_cell_angle_beta 72.37370244
_cell_angle_gamma 56.79934098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Cr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13042200
_cell_length_b 6.01811400
_cell_length_c 5.04584555
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.13514493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5598006061420415,
3.781686590339633,
-0.24971969612273706
],
[
1.3397207024180742,
1.4334545560655005,
2.186080563084156
],
[
2.4044760565658976,
0,
-0.7639595683117072
],
[
-0.23728231951321044,
1.3606981219320027,
-0.7468191768011803
],
[
-0.... | [
[
4.808952113131795,
0,
-1.5279191366234144
],
[
-0.9094308045716799,
5.215141146405133,
-2.862330266415166
],
[
0,
0,
6.32661027
]
] | [
20,
20,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.522366 | 0.5341 | 0.054462 | 12 | 12 | [
"Ca",
"Cr",
"O"
] |
mp-1024962 | mp-1024962 | HoInCo4 | # generated using pymatgen
data_HoInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97146130
_cell_length_b 4.97146130
_cell_length_c 4.97146130
_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_HoInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03070800
_cell_length_b 7.03070800
_cell_length_c 7.03070800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4351372599104038,
1.0147952884161284,
2.485730650000001
],
[
0,
0,
0
],
[
1.4310040646018607,
2.538449526255637,
4.9714613
],
[
3.589909747430279,
2.5384495262556372,
3.725016522864002
],
[
3.589909747430279,
2.538449526255637,
6.217906... | [
[
4.30541177973121,
0,
2.4857306500000003
],
[
1.435137259910403,
4.059181153664507,
2.48573065
],
[
0,
0,
4.971461299999999
]
] | [
67,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.148253 | 0 | 0.036644 | 216 | 216 | [
"Co",
"Ho",
"In"
] |
mp-1206492 | mp-1206492 | Cs3HoCl6 | # generated using pymatgen
data_Cs3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41531599
_cell_length_b 8.41531599
_cell_length_c 8.41531599
_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_Cs3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90105400
_cell_length_b 11.90105400
_cell_length_c 11.90105400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.287877428213394,
5.153307549946066,
12.622973985000002
],
[
2.4292924760711303,
1.7177691833153532,
4.207657994999999
],
[
4.858584952142262,
3.435538366630711,
8.41531599
],
[
0,
0,
0
],
[
3.503112629268854,
5.352465709059647,
6.067569... | [
[
7.287877428213393,
0,
4.207657995000001
],
[
2.429292476071131,
6.871076733261422,
4.207657995000001
],
[
0,
0,
8.41531599
]
] | [
55,
55,
55,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.486156 | 4.7232 | 0.027286 | 225 | 225 | [
"Cl",
"Cs",
"Ho"
] |
mp-1215523 | mp-1215523 | YbSm3S4 | # generated using pymatgen
data_YbSm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.35272283
_cell_length_b 13.35272283
_cell_length_c 13.35272258
_cell_angle_alpha 17.18903267
_cell_angle_beta 17.18903267
_cell_angle_gamma 17.18902927
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YbSm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99088037
_cell_length_b 3.99088037
_cell_length_c 39.45726120
_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
],
[
1.4638436144532143,
0.8580213431256776,
3.667239652865864
],
[
2.93701518914716,
1.7215102026549873,
7.272761101160855
],
[
4.410186763841105,
2.584999062184297,
10.878282549455847
],
[
2.1967757549048885,
1.2876242141982297,
... | [
[
3.946065938627885,
0,
0.5963998111608546
],
[
1.927964439666435,
3.4430204053099747,
0.5963998111608546
],
[
0,
0,
13.35272258
]
] | [
70,
62,
62,
62,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.334126 | 0 | 0 | 166 | 166 | [
"S",
"Sm",
"Yb"
] |
mp-20995 | mp-20995 | Eu4As3 | # generated using pymatgen
data_Eu4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95563325
_cell_length_b 7.95563325
_cell_length_c 7.95563325
_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_Eu4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18637400
_cell_length_b 9.18637400
_cell_length_c 9.18637400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3840831154962525,
4.129353084591196,
-2.2920152878209668
],
[
2.732476730073319,
1.4047060402317214e-15,
-0.9660764128755793
],
[
0.5089223752297958,
5.6142679367487025,
0.3598624624729734
],
[
5.625482220799368,
3.2478736737799654,
-1.0795873885400709... | [
[
7.500642961065824,
0,
-2.6518777511757605
],
[
-3.7503214805329126,
6.495747347559932,
-2.65187774941212
],
[
0,
0,
7.95563325
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.230255 | 0 | 0 | 220 | 220 | [
"As",
"Eu"
] |
mp-1173715 | mp-1173715 | NaCo2H3(SO5)2 | # generated using pymatgen
data_NaCo2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42282258
_cell_length_b 5.42696004
_cell_length_c 7.46048888
_cell_angle_alpha 69.35038159
_cell_angle_beta 69.39276634
_cell_angle_gamma 72.45948052
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaCo2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75201699
_cell_length_b 6.41248771
_cell_length_c 7.46048888
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.89671151
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.0506462711869706,
2.4856884999383118,
5.645116438575674
],
[
3.5526835156330656,
4.945526217441764,
10.309680343854824
],
[
5.559408639913051,
2.479725612647162,
10.307330869734669
],
[
1.8320712381605824,
1.4927459221431607,
2.888908526911418
],
[... | [
[
5.075843862093514,
0,
1.9086156820600297
],
[
1.027747615878174,
4.973217090199998,
1.913829116602681
],
[
0,
0,
7.46048888
]
] | [
11,
27,
27,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.767387 | 3.0356 | 0 | 8 | 8 | [
"Co",
"H",
"Na",
"O",
"S"
] |
mp-30551 | mp-30551 | GaFeCo2 | # generated using pymatgen
data_GaFeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03653745
_cell_length_b 4.03653745
_cell_length_c 4.03653745
_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_GaFeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70852601
_cell_length_b 5.70852601
_cell_length_c 5.70852601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3304959833515055,
1.6479095133558603,
4.036537450000001
],
[
0,
0,
0
],
[
1.1652479916757528,
0.8239547566779309,
2.0182687250000004
],
[
3.4957439750272576,
2.4718642700337905,
6.054806175
]
] | [
[
3.495743975027258,
0,
2.0182687250000004
],
[
1.1652479916757517,
3.2958190267117207,
2.018268725000001
],
[
0,
0,
4.036537449999999
]
] | [
31,
26,
27,
27
] | [
1,
1,
1
] | -0.24106 | 0 | 0 | 225 | 225 | [
"Ga",
"Fe",
"Co"
] |
mp-20311 | mp-20311 | FeSe | # generated using pymatgen
data_FeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68890500
_cell_length_b 3.68890500
_cell_length_c 5.85419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68890500
_cell_length_b 3.68890500
_cell_length_c 5.85419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0,
0,
0
],
[
1.8444524999999998,
1.8444525,
2.2588028503043335e-16
],
[
-1.1294014251521667e-16,
1.8444525,
4.47737538411
],
[
1.8444525,
0,
1.37681861589
]
] | [
[
3.688905,
0,
2.2588028503043335e-16
],
[
-2.2588028503043335e-16,
3.688905,
2.2588028503043335e-16
],
[
0,
0,
5.854194
]
] | [
26,
26,
34,
34
] | [
1,
1,
1
] | -0.507913 | 0 | 0 | 129 | 129 | [
"Fe",
"Se"
] |
mp-557668 | mp-557668 | MnPtF6 | # generated using pymatgen
data_MnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65058691
_cell_length_b 5.65058691
_cell_length_c 5.65058597
_cell_angle_alpha 56.66770662
_cell_angle_beta 56.66770662
_cell_angle_gamma 56.66771182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnPtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36363155
_cell_length_b 5.36363155
_cell_length_c 14.17944056
_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
],
[
3.197634812667183,
2.2071099984428333,
5.370916406061947
],
[
5.094110590985067,
2.7517629469785687,
5.227062668773309
],
[
3.3799535805700742,
1.1519657499272622,
3.7073687619974867
],
[
3.7268363428605644,
0.6270399505576092,
... | [
[
4.721052848375611,
0,
2.545623421061947
],
[
1.6742167769587557,
4.4142199968856675,
2.545623421061947
],
[
0,
0,
5.65058597
]
] | [
25,
78,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.199607 | 1.8636 | 0 | 148 | 148 | [
"Mn",
"Pt",
"F"
] |
mp-1104106 | mp-1104106 | Ho3Ga9Pt2 | # generated using pymatgen
data_Ho3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16178764
_cell_length_b 8.16178764
_cell_length_c 8.16178764
_cell_angle_alpha 149.62482561
_cell_angle_beta 107.92720588
_cell_angle_gamma 80.18070843
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27645200
_cell_length_b 9.60314400
_cell_length_c 12.48802200
_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
],
[
2.3212327405194064,
5.3007189422848695,
7.772698252965205
],
[
3.3394833572087705,
2.311854953983996,
4.021701787326745
],
[
4.893902814829569,
3.8062869481344324,
6.457372697034334
],
[
1.4575888115155469,
0.19236212978481845,
... | [
[
4.127089531930962,
0,
1.1203453537767183
],
[
1.5336265657972152,
7.612573896268865,
2.5122670461126635
],
[
0,
0,
8.161787640402567
]
] | [
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | [
1,
1,
1
] | -0.661731 | 0 | 0.025952 | 71 | 71 | [
"Ga",
"Ho",
"Pt"
] |
mp-753097 | mp-753097 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77720242
_cell_length_b 5.77720242
_cell_length_c 7.63269796
_cell_angle_alpha 70.27819572
_cell_angle_beta 70.27819572
_cell_angle_gamma 72.13089523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33994600
_cell_length_b 6.80218200
_cell_length_c 7.63269796
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.67446989
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2136260167818618,
1.7612266343075975,
2.5765749262934534
],
[
2.1054386123476903,
1.879914555908452,
6.385890246791008
],
[
4.32931785508979,
3.6622821942738377,
5.145882260057175
],
[
4.421597749001163,
3.530844914966028,
8.955197580554731
],
[
... | [
[
5.438324394625979,
0,
1.9495372734240923
],
[
1.1842861477550741,
5.307809203562187,
1.9495372734240923
],
[
0,
0,
7.63269796
]
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.284656 | 1.35 | 0.071983 | 5 | 5 | [
"F",
"Fe",
"O"
] |
mp-1187932 | mp-1187932 | Yb2TlGa | # generated using pymatgen
data_Yb2TlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31214959
_cell_length_b 5.31214959
_cell_length_c 5.31214959
_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_Yb2TlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51251400
_cell_length_b 7.51251400
_cell_length_c 7.51251400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.60045649364309,
3.253013983208715,
7.968224384999999
],
[
1.5334854978810315,
1.0843379944029043,
2.6560747950000008
],
[
0,
0,
0
],
[
3.0669709957620612,
2.1686759888058096,
5.31214959
]
] | [
[
4.60045649364309,
0,
2.6560747949999994
],
[
1.5334854978810288,
4.337351977611621,
2.656074795
],
[
0,
0,
5.312149589999999
]
] | [
70,
70,
81,
31
] | [
1,
1,
1
] | -0.484348 | 0 | 0.01806 | 225 | 225 | [
"Ga",
"Tl",
"Yb"
] |
mp-7897 | mp-7897 | K3P | # generated using pymatgen
data_K3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73953825
_cell_length_b 5.73953825
_cell_length_c 10.14723200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73953825
_cell_length_b 5.73953825
_cell_length_c 10.14723200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.8697690009430805,
1.6568620007055916,
4.280599671968002
],
[
-5.084650479135445e-16,
3.3137240014111833,
9.354215671968001
],
[
-5.084650479135445e-16,
3.3137240014111833,
5.866632328032002
],
[
2.8697690009430805,
1.6568620007055916,
0.793016328032001... | [
[
5.739538001886161,
0,
1.6258787902107404e-15
],
[
-2.8697690009430814,
4.970586002116774,
3.5144535732231507e-16
],
[
0,
0,
10.147232
]
] | [
19,
19,
19,
19,
19,
19,
15,
15
] | [
1,
1,
1
] | -0.207519 | 0.2138 | 0.010463 | 194 | 194 | [
"K",
"P"
] |
mp-6013 | mp-6013 | KTa(CuSe2)2 | # generated using pymatgen
data_KTa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05068467
_cell_length_b 10.05068467
_cell_length_c 7.81533300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.90191819
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_KTa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72559200
_cell_length_b 19.26869600
_cell_length_c 7.81533300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.45581950598088,
1.95383325,
2.971169420295632
],
[
0.4348527455908892,
5.86149975,
6.220567144426131
],
[
3.339597297647254,
5.86149975,
1.1851872579375038
],
[
2.1505043719490544,
1.95383325,
7.234142482661375
],
[
0.585092665039148,
5.861... | [
[
5.488416725661528,
0,
-1.6308542571441798
],
[
1.2568014012065255e-15,
7.815333,
4.78551127136034e-16
],
[
0,
0,
10.05068467
]
] | [
19,
19,
73,
73,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.972291 | 1.7168 | 0.000183 | 40 | 40 | [
"Cu",
"K",
"Se",
"Ta"
] |
mp-2197 | mp-2197 | BaHg | # generated using pymatgen
data_BaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22156600
_cell_length_b 4.22156600
_cell_length_c 4.22156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22156600
_cell_length_b 4.22156600
_cell_length_c 4.22156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
0,
0,
0
],
[
2.110783,
2.110783,
2.1107830000000005
]
] | [
[
4.221566,
0,
2.584963644644648e-16
],
[
-2.584963644644648e-16,
4.221566,
2.584963644644648e-16
],
[
0,
0,
4.221566
]
] | [
56,
80
] | [
1,
1,
1
] | -0.533033 | 0 | 0 | 221 | 221 | [
"Ba",
"Hg"
] |
mp-41057 | mp-41057 | BaLaCuRuO6 | # generated using pymatgen
data_BaLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80606157
_cell_length_b 5.80606157
_cell_length_c 5.80606157
_cell_angle_alpha 123.29561419
_cell_angle_beta 123.29561419
_cell_angle_gamma 84.38072643
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaLaCuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51448200
_cell_length_b 5.51448200
_cell_length_c 8.60362600
_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
],
[
1.7199252350899477,
2.3213449329864635,
3.187288812954481
],
[
3.286459113556678,
1.1606724664932317,
0.28425802804891254
],
[
0.15339135662321668,
3.482017399479696,
0.28425802786005117
],
[
0.9517978500043209,
4.559608930821342... | [
[
4.85299299202341,
0,
-2.6187727568566563
],
[
-1.4131425218435143,
4.642689865972928,
-2.618772757234378
],
[
0,
0,
5.806061569999999
]
] | [
56,
57,
29,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.265353 | 0 | 0.075707 | 82 | 82 | [
"Ba",
"Cu",
"La",
"O",
"Ru"
] |
mp-20603 | mp-20603 | CeTl3 | # generated using pymatgen
data_CeTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82613700
_cell_length_b 4.82613700
_cell_length_c 4.82613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82613700
_cell_length_b 4.82613700
_cell_length_c 4.82613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.4775783073241525e-16,
2.4130685,
2.4130685
],
[
2.4130685,
2.4130685,
2.955156614648305e-16
],
[
2.4130685,
0,
2.4130685
]
] | [
[
4.826137,
0,
2.955156614648305e-16
],
[
-2.955156614648305e-16,
4.826137,
2.955156614648305e-16
],
[
0,
0,
4.826137
]
] | [
58,
81,
81,
81
] | [
1,
1,
1
] | -0.245909 | 0 | 0 | 221 | 221 | [
"Ce",
"Tl"
] |
mp-1226036 | mp-1226036 | CoAsSe | # generated using pymatgen
data_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77229600
_cell_length_b 5.77229600
_cell_length_c 5.77229600
_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_CoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77229600
_cell_length_b 5.77229600
_cell_length_c 5.77229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.896272607184,
2.876023392816,
5.762171392816
],
[
2.8760233928159997,
5.762171392816,
2.8962726071840006
],
[
5.762171392816,
2.896272607184,
2.8760233928160006
],
[
0.010124607184,
0.010124607184,
0.010124607184
],
[
0.7154991783839996,
5.... | [
[
5.772296,
0,
3.534511910065535e-16
],
[
-3.534511910065535e-16,
5.772296,
3.534511910065535e-16
],
[
0,
0,
5.772296
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.520406 | 0.7161 | 0.012891 | 198 | 198 | [
"As",
"Co",
"Se"
] |
mp-1222122 | mp-1222122 | Mg2SeS | # generated using pymatgen
data_Mg2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13451133
_cell_length_b 5.84661800
_cell_length_c 4.13451133
_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_Mg2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13451133
_cell_length_b 4.13451133
_cell_length_c 5.84661800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.13451133,
4.13451133,
5.773447575730001
],
[
2.067255665,
2.067255665,
2.996479424270001
],
[
2.0672556649999994,
4.13451133,
1.4616545000000005
],
[
-1.2658290165807415e-16,
2.067255665,
4.3849635000000005
]
] | [
[
4.13451133,
0,
2.531658033161483e-16
],
[
-2.531658033161483e-16,
4.13451133,
2.531658033161483e-16
],
[
0,
0,
5.846618
]
] | [
12,
12,
34,
16
] | [
1,
1,
1
] | -1.565139 | 2.767 | 0.018304 | 115 | 115 | [
"Mg",
"S",
"Se"
] |
mp-34680 | mp-34680 | SrNd5S8 | # generated using pymatgen
data_SrNd5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48372004
_cell_length_b 7.48372004
_cell_length_c 7.48372004
_cell_angle_alpha 109.48423083
_cell_angle_beta 109.48423083
_cell_angle_gamma 109.44520337
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNd5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64006800
_cell_length_b 8.64006800
_cell_length_c 8.64423000
_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
],
[
0.016799083708838182,
1.5199206503238545,
3.729165227133159
],
[
0.8806198940167003,
4.583191224511268,
-1.2456845901096973
],
[
4.40791749277096,
3.034665350024829,
-2.5044467068293095
],
[
-0.45558249908590326,
5.36587806722513... | [
[
7.055152292349262,
0,
-2.4961754304203305
],
[
-3.529275002877241,
6.1109216326816895,
-2.4913691798660427
],
[
0,
0,
7.48372004
]
] | [
38,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.332389 | 0 | 0.021379 | 82 | 82 | [
"Nd",
"S",
"Sr"
] |
mp-1103691 | mp-1103691 | Er5Ru2 | # generated using pymatgen
data_Er5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26147700
_cell_length_b 7.26050295
_cell_length_c 8.38790412
_cell_angle_alpha 96.74518021
_cell_angle_beta 111.91584575
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.56347199
_cell_length_b 6.26147700
_cell_length_c 7.26050295
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.27334078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.53567753968532,
2.9921045525538674,
-1.0768086017959178
],
[
4.56750345497993,
0.6089359487746528,
4.904610813920989
],
[
-0.06978561919437068,
4.209976450103174,
6.2748773551894805
],
[
0.8983884655110207,
6.593145053882387,
0.2934579394725744
],
... | [
[
5.808978987787956,
0,
-2.3370616895937957
],
[
-0.3430870672970068,
7.2020810026570405,
-0.852774051187544
],
[
0,
0,
8.387904494174903
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.39131 | 0 | 0 | 15 | 15 | [
"Er",
"Ru"
] |
mp-20792 | mp-20792 | Ca2InPd2 | # generated using pymatgen
data_Ca2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88471652
_cell_length_b 5.88471652
_cell_length_c 8.23659802
_cell_angle_alpha 77.17790279
_cell_angle_beta 77.17790279
_cell_angle_gamma 58.73857835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25678799
_cell_length_b 5.77216200
_cell_length_c 8.23659802
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.75305067
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8362650579520094,
3.477864157001733,
1.9702771863497615
],
[
3.72234605641283,
1.4814589031851442,
0.8420586634565944
],
[
2.049815940508809,
1.4814589031851448,
4.9603576734565955
],
[
-0.8362650579520108,
3.4778641570017315,
6.088576196349762
],
... | [
[
5.772161996921639,
0,
3.53442985684504e-16
],
[
-2.8860809984608204,
4.959323060186876,
-1.3059631601936454
],
[
0,
0,
8.23659802
]
] | [
20,
20,
20,
20,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.725607 | 0 | 0 | 15 | 15 | [
"Ca",
"In",
"Pd"
] |
mp-1018148 | mp-1018148 | ScAu2 | # generated using pymatgen
data_ScAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10119778
_cell_length_b 5.10119778
_cell_length_c 5.10119778
_cell_angle_alpha 139.10629835
_cell_angle_beta 139.10629835
_cell_angle_gamma 59.21280547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56408800
_cell_length_b 3.56408800
_cell_length_c 8.87036801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
1.9064085228913257,
2.192686237633319,
0.012178437366407495
],
[
0.968932376163493,
1.1144330613822748,
2.5988741180177555
]
] | [
[
3.3395385136821525,
0,
-1.2450726121032516
],
[
-0.46419761462733394,
3.3071192990155938,
-1.2450726125125862
],
[
0,
0,
5.10119778
]
] | [
21,
79,
79
] | [
1,
1,
1
] | -0.81758 | 0 | 0 | 139 | 139 | [
"Sc",
"Au"
] |
mp-28073 | mp-28073 | UCuO4 | # generated using pymatgen
data_UCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02529700
_cell_length_b 5.51773200
_cell_length_c 6.27100084
_cell_angle_alpha 68.27243629
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51773200
_cell_length_b 5.02529700
_cell_length_c 6.27100084
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.72756371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5126485,
0,
3.13550042
],
[
5.025297,
2.562861226116373,
2.1141856097552454
],
[
2.5126485,
2.562861226116373,
-1.0213148102447545
],
[
1.053030885162,
1.5949454268490026,
-0.17589285828257814
],
[
3.565679385162000... | [
[
5.025297,
0,
3.0771069429073984e-16
],
[
-3.138599797222277e-16,
5.125722452232746,
-2.0426296204895094
],
[
0,
0,
6.27100084
]
] | [
92,
92,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.674525 | 0 | 0.047858 | 14 | 14 | [
"Cu",
"O",
"U"
] |
mp-1226577 | mp-1226577 | CeTh4O10 | # generated using pymatgen
data_CeTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.24769424
_cell_length_b 14.24769424
_cell_length_c 14.24769424
_cell_angle_alpha 164.04928834
_cell_angle_beta 164.04928834
_cell_angle_gamma 22.63178128
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_CeTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95365400
_cell_length_b 3.95365400
_cell_length_c 27.94144600
_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
],
[
1.5403678172612651,
1.5709057912572548,
10.99459777989744
],
[
3.0722831267634914,
3.133191502790351,
7.681170324820368
],
[
0.7662762551798142,
0.781467772486396,
5.469407449038613
],
[
2.2981915646820408,
2.3437534840194916,
... | [
[
3.915413619915832,
0,
-0.5485582332446967
],
[
-0.07685423797252662,
3.914659275276748,
-0.5485582328963182
],
[
0,
0,
14.247694239999998
]
] | [
58,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.27947 | 1.7513 | 0.000454 | 139 | 139 | [
"Ce",
"O",
"Th"
] |
mp-1078469 | mp-1078469 | CuPN2 | # generated using pymatgen
data_CuPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00768998
_cell_length_b 5.00768998
_cell_length_c 5.00768998
_cell_angle_alpha 126.63845020
_cell_angle_beta 126.63845020
_cell_angle_gamma 78.84131242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49709800
_cell_length_b 4.49709800
_cell_length_c 7.73692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.5017557608194125,
1.9440085975683974,
-2.019283392910461
],
[
0.24350540929966158,
2.916012896352596,
0.48456159697171897
],
[
0,
0,
0
],
[
2.7600061123391626,
0.9720042987841986,
0.48456159720735936
],
[
1.211962308482877,
1.12985390888955... | [
[
4.018256463858913,
0,
-2.0192833926748204
],
[
-1.014744942220089,
3.888017195136795,
-2.019283393146101
],
[
0,
0,
5.007689979999999
]
] | [
29,
29,
15,
15,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.31486 | 1.9626 | 0.034058 | 122 | 122 | [
"Cu",
"N",
"P"
] |
mp-865503 | mp-865503 | YCdAg2 | # generated using pymatgen
data_YCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96457691
_cell_length_b 4.96457691
_cell_length_c 4.96457691
_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_YCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02097200
_cell_length_b 7.02097200
_cell_length_c 7.02097200
_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
],
[
2.8662998154011,
2.0267800363838693,
4.964576910000001
],
[
1.433149907700551,
1.0133900181919355,
2.4822884550000017
],
[
4.299449723101651,
3.0401700545758024,
7.446865365000001
]
] | [
[
4.299449723101651,
0,
2.4822884550000004
],
[
1.4331499077005503,
4.053560072767735,
2.4822884550000004
],
[
0,
0,
4.96457691
]
] | [
39,
48,
47,
47
] | [
1,
1,
1
] | -0.296215 | 0 | 0 | 225 | 225 | [
"Y",
"Cd",
"Ag"
] |
mp-1217693 | mp-1217693 | Tb2Co3Ni | # generated using pymatgen
data_Tb2Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16272751
_cell_length_b 5.16272751
_cell_length_c 5.16272653
_cell_angle_alpha 57.91929090
_cell_angle_beta 57.91929090
_cell_angle_gamma 57.91928981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99951780
_cell_length_b 4.99951780
_cell_length_c 12.84127077
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.717329049534826,
0.49951692590318525,
3.8664785327113456
],
[
5.174442266797901,
3.6032578020512886,
6.13771423554079
],
[
0.7586941097854987,
2.051387363977237,
1.2103665595630342
],
[
2.187191548380865,
4.720318142081832e-17,
1.2103665595630342
],
... | [
[
4.37438309676173,
0,
2.4207331191260684
],
[
1.5173882195709973,
4.102774727954474,
2.4207331191260684
],
[
0,
0,
5.16272653
]
] | [
65,
65,
27,
27,
27,
28
] | [
1,
1,
1
] | -0.247785 | 0 | 0.004698 | 166 | 166 | [
"Co",
"Ni",
"Tb"
] |
mp-1207694 | mp-1207694 | TmSbIr | # generated using pymatgen
data_TmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47007300
_cell_length_b 7.11044400
_cell_length_c 7.97878200
_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_TmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47007300
_cell_length_b 7.11044400
_cell_length_c 7.97878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1175182499999998,
3.641884091472,
1.503473807388
],
[
3.3525547500000004,
3.4685599085280003,
6.475308192612
],
[
3.35255475,
7.023781908528,
5.492864807388001
],
[
1.11751825,
0.08666209147199999,
2.4859171926120003
],
[
1.1175182499999998,
... | [
[
4.470073,
0,
2.7371302957025033e-16
],
[
-4.3538912425582513e-16,
7.110444,
4.3538912425582513e-16
],
[
0,
0,
7.978782
]
] | [
69,
69,
69,
69,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.881037 | 0 | 0.022109 | 62 | 62 | [
"Ir",
"Sb",
"Tm"
] |
mp-1104146 | mp-1104146 | Er(Al2Cr)4 | # generated using pymatgen
data_Er(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06287300
_cell_length_b 6.77492974
_cell_length_c 6.77492974
_cell_angle_alpha 81.97456953
_cell_angle_beta 68.05924213
_cell_angle_gamma 68.05924213
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88723801
_cell_length_b 8.88723801
_cell_length_c 5.06287300
_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
],
[
3.1353860353124596,
4.17716290037048,
5.7663443640399885
],
[
3.9088737302198515,
2.10706335961586,
3.8461805961206377
],
[
1.560787450114532,
4.17716290037048,
2.9003155225259514
],
[
0.7872994486264633,
2.10706335961586,
4.... | [
[
4.696172866791316,
0,
1.8917302712971629
],
[
2.3480868987409953,
6.28422625998634,
0.9458653240263402
],
[
0,
0,
6.774929364837123
]
] | [
68,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.212289 | 0 | 0.013441 | 139 | 139 | [
"Al",
"Cr",
"Er"
] |
mp-1188344 | mp-1188344 | CsLiCl2 | # generated using pymatgen
data_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85620113
_cell_length_b 7.85620113
_cell_length_c 9.86451491
_cell_angle_alpha 86.82078921
_cell_angle_beta 86.82078921
_cell_angle_gamma 124.16389721
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35667600
_cell_length_b 13.88376401
_cell_length_c 9.86451491
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.80265148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.307167115599992,
1.3104468332016235,
6.212252936650873
],
[
1.9977180918882662,
1.3104468332016233,
9.455917110690887
],
[
5.650160695632396,
5.631435169625161,
4.959358496861768
],
[
8.959609719344122,
5.631435169625161,
1.715694322821754
],
[
... | [
[
7.304885207488258,
0,
0.8713976823417596
],
[
3.6524426037441304,
6.941882002826785,
0.43569884117088026
],
[
0,
0,
9.86451491
]
] | [
55,
55,
55,
55,
3,
3,
3,
3,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.202663 | 5.1162 | 0 | 15 | 15 | [
"Cl",
"Cs",
"Li"
] |
mp-1190028 | mp-1190028 | TmAl3Ni2 | # generated using pymatgen
data_TmAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93496280
_cell_length_b 8.93496280
_cell_length_c 4.00315800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000594
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93496280
_cell_length_b 8.93496280
_cell_length_c 4.00315800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.001579000000001,
2.5793014345045586,
4.467481667402783
],
[
2.0015790000000018,
5.1586028690091155,
5.348055673178522e-7
],
[
4.003158000000002,
3.868952151756836,
6.701222501104175
],
[
4.003158000000002,
3.868952151756836,
... | [
[
4.003158,
0,
2.45122731559056e-16
],
[
2.9625098211724584e-15,
7.737904303513672,
-4.467480597791647
],
[
0,
0,
8.9349628
]
] | [
69,
69,
69,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.656037 | 0 | 0 | 191 | 191 | [
"Al",
"Ni",
"Tm"
] |
mp-1078973 | mp-1078973 | Sr(InP)2 | # generated using pymatgen
data_Sr(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15266578
_cell_length_b 4.15266578
_cell_length_c 18.03850900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15266578
_cell_length_b 4.15266578
_cell_length_c 18.03850900
_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,
0,
9.0192545
],
[
-5.649776791600485e-18,
2.397542664383671,
14.937905765008
],
[
2.0763329979601357,
1.198771332191835,
3.100603234992002
],
[
2.0763329979601357,
1.198771332191835,
5.918651265008001
],
[
-5.64977... | [
[
4.1526659959202705,
0,
1.176354536441319e-15
],
[
-2.0763329979601353,
3.596313996575506,
2.542774427702874e-16
],
[
0,
0,
18.038509
]
] | [
38,
38,
49,
49,
49,
49,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.587571 | 0.1833 | 0 | 194 | 194 | [
"In",
"P",
"Sr"
] |
mp-675172 | mp-675172 | TaAlO4 | # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59943469
_cell_length_b 4.59943469
_cell_length_c 3.01394800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.98010126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44871200
_cell_length_b 6.55997800
_cell_length_c 3.01394800
_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
],
[
1.5069739999999998,
2.2993808872741113,
2.26038031241785
],
[
3.013948,
3.1814325931560097,
3.1274712417825867
],
[
1.506974,
0.9269402195632633,
3.656501054982818
],
[
1.5069739999999998,
3.671821554984959,
0.864259569852881... | [
[
3.013948,
0,
1.8455108854982836e-16
],
[
-2.8159294436208415e-16,
4.5987617745482225,
-0.07867406516430056
],
[
0,
0,
4.59943469
]
] | [
73,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.334315 | 1.8196 | 0.067772 | 65 | 65 | [
"Ta",
"Al",
"O"
] |
mp-27634 | mp-27634 | TiBr4 | # generated using pymatgen
data_TiBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44178400
_cell_length_b 11.21654900
_cell_length_c 11.21976926
_cell_angle_alpha 78.59766486
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21654900
_cell_length_b 7.44178400
_cell_length_c 11.21976926
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.40233514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.301187432752,
4.043231615304651,
1.9900396574171653
],
[
0.5802954327519998,
1.4543530332734416,
8.120988920967545
],
[
3.1405965672479996,
6.951937681851537,
7.012248239352256
],
[
6.861488567247999,
9.540816263882746,
0.8812989758018753
],
[
... | [
[
7.441784,
0,
4.556778477772993e-16
],
[
-6.73259944292279e-16,
10.995169297156188,
-2.2174813632305805
],
[
0,
0,
11.21976926
]
] | [
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.658215 | 2.7916 | 0.000565 | 14 | 14 | [
"Br",
"Ti"
] |
mp-696580 | mp-696580 | FeHO2 | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09552900
_cell_length_b 7.81903580
_cell_length_c 6.19930713
_cell_angle_alpha 89.84615897
_cell_angle_beta 75.54276862
_cell_angle_gamma 89.99936334
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09552900
_cell_length_b 12.00600306
_cell_length_c 3.90951790
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0957108457087896,
3.927286602971117,
4.9046456853839455
],
[
1.547614367954857,
2.0757399204986187,
6.840492494250343
],
[
3.095718585345982,
3.927364641691613,
0.995206191821548
],
[
1.5476654428673104,
2.0756138579501267,
2.9309116922058194
],
[
... | [
[
3.0955289998088937,
0,
-0.000034396940051822016
],
[
1.5478271686434015,
6.002978499641738,
0.01661092416959199
],
[
0,
0,
7.819035799999999
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.512924 | 1.2387 | 0.036809 | 63 | 63 | [
"Fe",
"H",
"O"
] |
mp-36866 | mp-36866 | Al2CdO4 | # generated using pymatgen
data_Al2CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99439591
_cell_length_b 5.99439591
_cell_length_c 5.99439591
_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_Al2CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47735599
_cell_length_b 8.47735599
_cell_length_c 8.47735599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.056515661468461,
4.2826032945868775,
7.492994887500001
],
[
6.056515661468461,
4.2826032945868775,
10.4901928425
],
[
5.191299138401538,
1.8354014119658049,
8.991593865
],
[
3.4608660922676924,
4.2826032945868775,
8.991593865
],
[
3.46086609226... | [
[
5.191299138401538,
0,
2.997197955
],
[
1.730433046133846,
4.894403765242145,
2.9971979550000003
],
[
0,
0,
5.99439591
]
] | [
13,
13,
13,
13,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.825647 | 2.6827 | 0.024205 | 227 | 227 | [
"Al",
"Cd",
"O"
] |
mp-1208310 | mp-1208310 | TbSiPd2 | # generated using pymatgen
data_TbSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57184600
_cell_length_b 6.99184100
_cell_length_c 7.38561800
_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_TbSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57184600
_cell_length_b 6.99184100
_cell_length_c 7.38561800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7954590223439997,
5.24388075,
3.900758460408
],
[
4.776386977656,
1.74796025,
3.484859539592
],
[
3.581382022344,
1.74796025,
7.177668539592001
],
[
1.9904639776559998,
5.24388075,
0.20794946040800044
],
[
4.770213372288,
5.24388075,
6.... | [
[
5.571846,
0,
3.4117716846209917e-16
],
[
-4.2812678503986144e-16,
6.991841,
4.2812678503986144e-16
],
[
0,
0,
7.385618
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.978546 | 0 | 0 | 62 | 62 | [
"Pd",
"Si",
"Tb"
] |
mp-37458 | mp-37458 | Na2HF4 | # generated using pymatgen
data_Na2HF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58813400
_cell_length_b 4.79235700
_cell_length_c 6.00182773
_cell_angle_alpha 69.47520511
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2HF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79235700
_cell_length_b 3.58813400
_cell_length_c 6.00182773
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.52479489
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7940669999999999,
2.244070402972989,
2.1607832618418374
],
[
1.7940669999999999,
2.244070402972989,
5.161697126841838
],
[
-4.2767114545036014e-17,
0.6984399840805064,
2.28800582362231
],
[
1.7940669999999999,
3.016223611650352... | [
[
3.588134,
0,
2.1970984090058947e-16
],
[
-2.748193636062182e-16,
4.488140805945978,
-1.6802612063163243
],
[
0,
0,
6.00182773
]
] | [
11,
11,
1,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.291947 | 1.3921 | 0 | 10 | 10 | [
"F",
"H",
"Na"
] |
mp-5584 | mp-5584 | Ga(MoSe2)4 | # generated using pymatgen
data_Ga(MoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28172058
_cell_length_b 7.28172058
_cell_length_c 7.28172058
_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_Ga(MoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29790800
_cell_length_b 10.29790800
_cell_length_c 10.29790800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
4.204103337026638,
1.1883865313733901,
7.281720579999999
],
[
5.045260332698929,
3.5675377941029085,
8.7386472336464
],
[
5.045260332698928,
3.567537794102907,
5.824793926353599
],
[
2.52178934568206,
3.567537794102907,
7.281... | [
[
6.306155005539957,
0,
3.640860289999999
],
[
2.1020516685133206,
5.945499956841057,
3.6408602899999987
],
[
0,
0,
7.28172058
]
] | [
31,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.870654 | 0 | 0.059842 | 216 | 216 | [
"Ga",
"Mo",
"Se"
] |
mp-7988 | mp-7988 | Cs2O | # generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75115497
_cell_length_b 7.75115497
_cell_length_c 7.75115464
_cell_angle_alpha 31.91177742
_cell_angle_beta 31.91177742
_cell_angle_gamma 31.91177921
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | # generated using pymatgen
data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26154184
_cell_length_b 4.26154184
_cell_length_c 22.05088206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5802432900141727,
0.9621107365614768,
2.2241350341525243
],
[
4.398325290310182,
2.6778635995090023,
7.8699908395851885
],
[
0,
0,
0
]
] | [
[
4.097359993337677,
0,
1.1714856168688543
],
[
1.8812085869866773,
3.639974336070479,
1.1714856168688546
],
[
0,
0,
7.75115464
]
] | [
55,
55,
8
] | [
1,
1,
1
] | -1.188413 | 0.6219 | 0 | 166 | 166 | [
"Cs",
"O"
] |
mp-505130 | mp-505130 | CsReO4 | # generated using pymatgen
data_CsReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65560795
_cell_length_b 8.65560795
_cell_length_c 8.65560795
_cell_angle_alpha 138.98668248
_cell_angle_beta 138.98668248
_cell_angle_gamma 59.39515908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06440000
_cell_length_b 6.06440000
_cell_length_c 15.03743001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.061435063459879,
1.4060641729553147,
2.2033461901395315
],
[
0,
0,
0
],
[
2.442762161577556,
2.8121283459106294,
-2.1244577847437567
],
[
0.8240892596952334,
4.218192518865944,
2.203346190372955
],
[
-0.1998551745059604,
4.593527289194636,
... | [
[
5.680107965342201,
0,
-2.1244577849771806
],
[
-0.7945836421870892,
5.624256691821259,
-2.124457784510333
],
[
0,
0,
8.65560795
]
] | [
55,
55,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.354138 | 4.1796 | 0.003641 | 141 | 141 | [
"Cs",
"O",
"Re"
] |
mp-1223006 | mp-1223006 | LaAl2Ag3 | # generated using pymatgen
data_LaAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60920741
_cell_length_b 5.60920741
_cell_length_c 4.57215200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.96102961
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52753200
_cell_length_b 9.76213200
_cell_length_c 4.57215200
_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
],
[
2.286076000000001,
2.4049965094882935,
1.4428422406655708
],
[
2.286076,
5.779524144583429e-17,
2.804603705
],
[
5.983178208733306e-16,
1.5627715418585117,
2.759998870385379
],
[
1.2432210505777597e-15,
3.2472214771180754,
0.... | [
[
4.572152,
0,
2.7996356560075847e-16
],
[
1.8415388714510905e-15,
4.809993018976588,
-2.723522928668858
],
[
0,
0,
5.60920741
]
] | [
57,
13,
13,
47,
47,
47
] | [
1,
1,
1
] | -0.339823 | 0 | 0 | 65 | 65 | [
"Ag",
"Al",
"La"
] |
mp-3379 | mp-3379 | K2SbF5 | # generated using pymatgen
data_K2SbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72548300
_cell_length_b 7.72548300
_cell_length_c 6.63466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.05327452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2SbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40087400
_cell_length_b 14.06275799
_cell_length_c 6.63466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.445679171757923,
1.65866725,
3.1761656825926896
],
[
4.380101687384547,
4.97600175,
1.897626288363374
],
[
2.492420521843487,
4.97600175,
5.475862613724249
],
[
3.3333603372989824,
1.65866725,
-0.40207064276818505
],
[
5.282987030715305,
1.... | [
[
5.825780859142468,
0,
-2.651691029043935
],
[
2.5401286061140964e-15,
6.634669,
4.062563077126085e-16
],
[
0,
0,
7.725482999999999
]
] | [
19,
19,
19,
19,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.920628 | 4.7799 | 0.005285 | 63 | 63 | [
"F",
"K",
"Sb"
] |
mp-5528 | mp-5528 | Ni3(SnS)2 | # generated using pymatgen
data_Ni3(SnS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43680906
_cell_length_b 5.43680906
_cell_length_c 5.43680868
_cell_angle_alpha 61.25181473
_cell_angle_beta 61.25181473
_cell_angle_gamma 61.25182183
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni3(SnS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53935361
_cell_length_b 5.53935361
_cell_length_c 13.19002318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1573589691180883,
2.2541518091223702,
2.614893122848892
],
[
0.7740195728625081,
2.2541518091223702,
4.0258509014244455
],
[
2.3833393962555802,
2.2086969511340817e-18,
4.025850901424446
],
[
0,
0,
0
],
[
3.1573589691180883,
2.2541518091223... | [
[
4.7666787925111604,
0,
2.614893122848892
],
[
1.5480391457250162,
4.5083036182447405,
2.614893122848892
],
[
0,
0,
5.43680868
]
] | [
28,
28,
28,
50,
50,
16,
16
] | [
1,
1,
1
] | -0.522417 | 0 | 0 | 166 | 166 | [
"Ni",
"Sn",
"S"
] |
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