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-1207674 | mp-1207674 | TmPPd | # generated using pymatgen
data_TmPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97166200
_cell_length_b 6.84462700
_cell_length_c 7.72276600
_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_TmPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97166200
_cell_length_b 6.84462700
_cell_length_c 7.72276600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.9929154999999997,
3.6331348562269996,
1.4385582366500003
],
[
2.9787464999999997,
3.211492143773,
6.28420776335
],
[
2.9787464999999993,
6.633805643773,
5.2999412366500005
],
[
0.9929155,
0.210821356227,
2.42282476335
],
[
0.9929154999999996,
... | [
[
3.971662,
0,
2.4319415777975873e-16
],
[
-4.1911252734537755e-16,
6.844627,
4.1911252734537755e-16
],
[
0,
0,
7.722766
]
] | [
69,
69,
69,
69,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.273125 | 0 | 0 | 62 | 62 | [
"P",
"Pd",
"Tm"
] |
mp-1223858 | mp-1223858 | HoCo4Cu | # generated using pymatgen
data_HoCo4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97700000
_cell_length_b 4.90937387
_cell_length_c 4.90614867
_cell_angle_alpha 119.99011457
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCo4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90732201
_cell_length_b 4.90732201
_cell_length_c 3.97700000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.977,
0.00007650059552585952,
0.000019692026339620498
],
[
3.977,
2.8335098077213003,
0.0025843307758933553
],
[
1.9884999999999997,
2.128650320676901,
1.2224928944503353
],
[
1.9884999999999997,
4.242842028799383,
0.0032339869220984413
],
[
1.9... | [
[
3.977,
0,
2.4352101601045117e-16
],
[
-2.6023947067723725e-16,
4.2500330847788295,
-2.4510229599961146
],
[
0,
0,
4.90849535530885
]
] | [
67,
27,
27,
27,
27,
29
] | [
1,
1,
1
] | -0.115474 | 0 | 0.036397 | 187 | 187 | [
"Co",
"Cu",
"Ho"
] |
mp-1186779 | mp-1186779 | PtAu | # generated using pymatgen
data_PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84511263
_cell_length_b 2.84511263
_cell_length_c 4.80157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001473
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84511263
_cell_length_b 2.84511263
_cell_length_c 4.80157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
1.4225559982765426,
0.8213133323561008,
2.4007865000000006
]
] | [
[
2.845111996553084,
0,
8.059546342318201e-16
],
[
-1.4225559982765419,
2.4639399970683025,
1.742129037771604e-16
],
[
0,
0,
4.801573
]
] | [
78,
79
] | [
1,
1,
1
] | 0.066475 | 0 | 0.066475 | 187 | 187 | [
"Au",
"Pt"
] |
mp-1070507 | mp-1070507 | Lu2AlNi2 | # generated using pymatgen
data_Lu2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28502036
_cell_length_b 5.28502036
_cell_length_c 5.28502036
_cell_angle_alpha 134.57314166
_cell_angle_beta 119.02847339
_cell_angle_gamma 79.21854256
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08132800
_cell_length_b 5.36243800
_cell_length_c 8.14326600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.80093264646992,
3.148744298061632,
6.774617857314521
],
[
1.1026355665497454,
1.3298583583987067,
2.6508196022813975
],
[
0,
0,
0
],
[
2.191230826146328,
1.2145746474187618,
5.335181553766575
],
[
2.7123373868733376,
3.264028009041577,
... | [
[
3.7648112786716186,
0,
1.5758915887716929
],
[
1.1387569343480468,
4.478602656460339,
2.564525510817771
],
[
0,
0,
5.285020360006454
]
] | [
71,
71,
13,
28,
28
] | [
1,
1,
1
] | -0.602913 | 0 | 0 | 71 | 71 | [
"Al",
"Lu",
"Ni"
] |
mp-1079427 | mp-1079427 | Na2CuO2 | # generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94836100
_cell_length_b 5.68108100
_cell_length_c 8.27746584
_cell_angle_alpha 70.65272213
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68108100
_cell_length_b 2.94836100
_cell_length_c 8.27746584
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.34727787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2112707499999997,
2.061255226675815,
0.27192850326870394
],
[
0.7370902499999997,
3.2990032266502416,
6.123434618464424
],
[
2.2112707499999997,
1.712618656613035,
4.01555154691902
],
[
0.7370902499999997,
3.6476397967130216,
2.379811574814109
],
[... | [
[
2.948361,
0,
1.8053504306904447e-16
],
[
-3.282211678734149e-16,
5.360258453326057,
-1.8821027182668721
],
[
0,
0,
8.27746584
]
] | [
11,
11,
11,
11,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.311758 | 0 | 0.07437 | 11 | 11 | [
"Cu",
"Na",
"O"
] |
mp-29428 | mp-29428 | Ta(TeCl3)2 | # generated using pymatgen
data_Ta(TeCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16192700
_cell_length_b 7.66870425
_cell_length_c 11.83897803
_cell_angle_alpha 78.98952573
_cell_angle_beta 75.82876652
_cell_angle_gamma 83.68975437
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ta(TeCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16192700
_cell_length_b 7.66870425
_cell_length_c 11.83897803
_cell_angle_alpha 78.98952573
_cell_angle_beta 75.82876652
_cell_angle_gamma 83.68975437
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.687210419720599,
2.4787109434291574,
11.317190117341159
],
[
1.7562789564816754,
5.032238453804156,
3.7398092493403468
],
[
1.9566153901221945,
1.1766953763681598,
6.569099583114084
],
[
5.48687398608008,
6.334254020865153,
8.487899783567421
],
[
... | [
[
6.943978025693014,
0,
1.753387444925267
],
[
0.49951135050925977,
7.510949397233313,
1.4646338917562378
],
[
0,
0,
11.83897803
]
] | [
73,
73,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.3852 | 1.1771 | 0.004928 | 2 | 2 | [
"Cl",
"Ta",
"Te"
] |
mp-1206510 | mp-1206510 | Zr6NiSn2 | # generated using pymatgen
data_Zr6NiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98952199
_cell_length_b 7.98952199
_cell_length_c 3.56279600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999988
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6NiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98952199
_cell_length_b 7.98952199
_cell_length_c 3.56279600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.781398000000002,
5.224371392928742,
3.016292215464795
],
[
1.781398,
4.295816758818595e-16,
1.9569375371866196
],
[
1.7813980000000007,
1.694757622872267,
7.011053217857199
],
[
1.0534183355643426e-15,
2.7514677635524443,
1.5885606462700375
],
[
... | [
[
3.562796,
0,
2.1815833587074968e-16
],
[
2.6490360773732976e-15,
6.91912901580101,
-3.994761009491387
],
[
0,
0,
7.98952199
]
] | [
40,
40,
40,
40,
40,
40,
28,
50,
50
] | [
1,
1,
1
] | -0.440106 | 0 | 0.00242 | 189 | 189 | [
"Ni",
"Sn",
"Zr"
] |
mp-22253 | mp-22253 | Zn(InS2)2 | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92370730
_cell_length_b 3.92370730
_cell_length_c 12.66446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998824
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92370730
_cell_length_b 3.92370730
_cell_length_c 12.66446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.7573046572599997
],
[
2.2486797618595974e-16,
2.2653533316523298,
7.689796789700001
],
[
1.9618539987240622,
1.1326766658261649,
11.70066926508
],
[
1.9618539987240622,
1.1326766658261649,
3.2509795464600018
],
[
1.9618539987240622,
1... | [
[
3.9237079974481244,
0,
1.1114960141277405e-15
],
[
-1.9618539987240624,
3.398029997478494,
2.4025777928680514e-16
],
[
0,
0,
12.66446
]
] | [
30,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.849698 | 0.1074 | 0.058585 | 156 | 156 | [
"Zn",
"In",
"S"
] |
mp-3880 | mp-3880 | Cr2CuSe4 | # generated using pymatgen
data_Cr2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36757041
_cell_length_b 7.36757041
_cell_length_c 7.36757041
_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_Cr2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41931800
_cell_length_b 10.41931800
_cell_length_c 10.41931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.190251569615267,
2.2558485185659825,
9.209463012499999
],
[
3.190251569615267,
2.2558485185659825,
5.525677807499998
],
[
4.253668759487022,
5.263646543320625,
7.367570409999999
],
[
6.380503139230533,
2.255848518565984,
7.36757041
],
[
6.38050... | [
[
6.380503139230533,
0,
3.683785204999999
],
[
2.1268343797435123,
6.015596049509284,
3.6837852049999986
],
[
0,
0,
7.36757041
]
] | [
24,
24,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.752817 | 0 | 0 | 227 | 227 | [
"Cr",
"Cu",
"Se"
] |
mp-1190248 | mp-1190248 | Sm2Al3Ge4 | # generated using pymatgen
data_Sm2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07664723
_cell_length_b 8.07664723
_cell_length_c 7.96798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.89997143
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06420200
_cell_length_b 14.97178600
_cell_length_c 7.96798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6403657115401546,
3.3257409057920007,
1.5809859888001012
],
[
4.980279341519623,
4.642243094208001,
4.219063982138197
],
[
2.169956814989736,
7.309732905792001,
5.357362611669048
],
[
3.4506882380700414,
0.6582510942080001,
0.4426873592692502
],
[
... | [
[
5.620645053059776,
0,
-2.276597259061703
],
[
1.2813495542661044e-15,
7.967984,
4.878983050628662e-16
],
[
0,
0,
8.07664723
]
] | [
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.466323 | 0 | 0.007699 | 64 | 64 | [
"Al",
"Ge",
"Sm"
] |
mp-13243 | mp-13243 | ScU3Sb5 | # generated using pymatgen
data_ScU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21917187
_cell_length_b 9.21917187
_cell_length_c 6.21648100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21917187
_cell_length_b 9.21917187
_cell_length_c 6.21648100
_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
],
[
3.1082405,
0,
1.9032483896525844e-16
],
[
1.5541202500000018,
4.889815549193865,
2.823136214375172
],
[
4.662360750000001,
4.889815549193865,
-2.823136378234458
],
[
4.6623607499999995,
5.84341246328962e-16,
5.646272592609631... | [
[
6.216481,
0,
3.806496779305169e-16
],
[
3.0567434602995386e-15,
7.984037118509239,
-4.6095860687738215
],
[
0,
0,
9.21917187
]
] | [
21,
21,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.577112 | 0 | 0 | 193 | 193 | [
"Sb",
"Sc",
"U"
] |
mp-568430 | mp-568430 | BaRh2 | # generated using pymatgen
data_BaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63631280
_cell_length_b 5.63631280
_cell_length_c 5.63631280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97095000
_cell_length_b 7.97095000
_cell_length_c 7.97095000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.6270633561584662,
1.1505075325597942,
2.8181563999999995
],
[
3.2541267123169333,
2.3010150651195884,
5.636312799999999
],
[
3.254126712316933,
4.026776363959281,
8.454469199999998
],
[
5.694721746554632,
4.026776363959281,
7.045390999999999
],
[
... | [
[
4.8811900684754,
0,
2.8181563999999995
],
[
1.6270633561584658,
4.602030130239179,
2.8181563999999995
],
[
0,
0,
5.6363128
]
] | [
56,
56,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.090885 | 0 | 0 | 227 | 227 | [
"Ba",
"Rh"
] |
mp-1105564 | mp-1105564 | Ni8Bi8SI | # generated using pymatgen
data_Ni8Bi8SI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84904900
_cell_length_b 9.84904900
_cell_length_c 4.21037100
_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_Ni8Bi8SI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84904900
_cell_length_b 9.84904900
_cell_length_c 4.21037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.111096860884,
0.8670511796660002,
8.079637800003
],
[
2.111096860884,
8.981997820334001,
1.7694111999970008
],
[
2.1110968608839995,
8.079637800003002,
8.981997820334001
],
[
2.111096860884,
1.7694111999970001,
0.8670511796660003
],
[
0.0054776... | [
[
4.210371,
0,
2.5781086841864207e-16
],
[
-6.03080316624772e-16,
9.849049,
6.03080316624772e-16
],
[
0,
0,
9.849049
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83,
16,
53
] | [
1,
1,
1
] | -0.192709 | 0 | 0 | 75 | 75 | [
"Bi",
"I",
"Ni",
"S"
] |
mp-1113698 | mp-1113698 | Rb2TbAgCl6 | # generated using pymatgen
data_Rb2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63562611
_cell_length_b 7.63562611
_cell_length_c 7.63562611
_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_Rb2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79840600
_cell_length_b 10.79840600
_cell_length_c 10.79840600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2042153950199177,
1.5586156530143682,
3.8178130550000002
],
[
6.612646185059752,
4.675846959043104,
11.453439165
],
[
0,
0,
0
],
[
4.408430790039835,
3.1172313060287364,
7.6356261100000005
],
[
3.285052413967934,
4.705928241146283,
5.68... | [
[
6.612646185059752,
0,
3.817813055000001
],
[
2.2042153950199177,
6.234462612057473,
3.8178130550000007
],
[
0,
0,
7.63562611
]
] | [
37,
37,
65,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.178184 | 3.7497 | 0.008744 | 225 | 225 | [
"Ag",
"Cl",
"Rb",
"Tb"
] |
mp-1211628 | mp-1211628 | KEr(CO3)2 | # generated using pymatgen
data_KEr(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38206554
_cell_length_b 6.38206554
_cell_length_c 6.92534607
_cell_angle_alpha 76.21786764
_cell_angle_beta 76.21786764
_cell_angle_gamma 96.16591255
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KEr(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52712800
_cell_length_b 9.49795400
_cell_length_c 6.92534607
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.89177207
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.684585607625984,
3.7859440412432335,
3.6736062586814233
],
[
3.4349820632221215,
2.317778932121882,
0.21093322368142403
],
[
5.500431833700769,
0.5853592405916616,
3.673606258681424
],
[
-0.38086416285266195,
5.518363732773454,
0.21093322368142403
],... | [
[
6.198317060380271,
0,
-1.5204032938185765
],
[
-1.0787493895321647,
6.103722973365116,
-1.5204032938185763
],
[
0,
0,
6.92534607
]
] | [
19,
19,
68,
68,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.577775 | 4.5024 | 0 | 15 | 15 | [
"C",
"Er",
"K",
"O"
] |
mp-1226352 | mp-1226352 | Cr2Ir2C | # generated using pymatgen
data_Cr2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95746584
_cell_length_b 8.95746584
_cell_length_c 8.95746549
_cell_angle_alpha 17.65818994
_cell_angle_beta 17.65818994
_cell_angle_gamma 17.65818594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2Ir2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74972028
_cell_length_b 2.74972028
_cell_length_c 26.44698174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.52462110389749,
0.8943993271263748,
8.0994504831296
],
[
2.518308518113949,
1.4773332458404536,
1.7021105740245308
],
[
3.5496679505483115,
2.0823669686694375,
4.019704447106741
],
[
0.4932616714631276,
0.2893656042973909,
5.781856610047387
],
[
... | [
[
2.7171379890702494,
0,
0.4220477835770639
],
[
1.3257916329411896,
2.3717325729668284,
0.4220477835770639
],
[
0,
0,
8.95746549
]
] | [
24,
24,
77,
77,
6
] | [
1,
1,
1
] | -0.173974 | 0 | 0 | 166 | 166 | [
"C",
"Cr",
"Ir"
] |
mp-1105609 | mp-1105609 | Tb3Rh | # generated using pymatgen
data_Tb3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28761000
_cell_length_b 7.16533400
_cell_length_c 9.56479200
_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_Tb3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28761000
_cell_length_b 7.16533400
_cell_length_c 9.56479200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0783191846199998,
4.856641889197999,
0.6058434900720004
],
[
1.06548581538,
1.273974889198,
4.176552509928
],
[
4.20929081538,
2.308692110802,
5.388239490072
],
[
5.22212418462,
5.891359110802,
8.958948509928002
],
[
4.20929081538,
2.308692... | [
[
6.28761,
0,
3.8500507303934447e-16
],
[
-4.3875016739608503e-16,
7.165334,
4.3875016739608503e-16
],
[
0,
0,
9.564792
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.508003 | 0 | 0 | 62 | 62 | [
"Rh",
"Tb"
] |
mp-11201 | mp-11201 | Sc6FeSb2 | # generated using pymatgen
data_Sc6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65909266
_cell_length_b 7.65909266
_cell_length_c 3.90699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000567
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65909266
_cell_length_b 7.65909266
_cell_length_c 3.90699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.953495500000001,
2.5817237718969523,
1.4905592553284064
],
[
1.9534955000000016,
4.051244662629395,
5.320105730752447
],
[
1.9534955000000025,
6.632968434526348,
0.8484289867185336
],
[
1.9501435213479983e-15,
5.0936620828942525,
2.9408278468129025
]... | [
[
3.906991,
0,
2.3923420112237584e-16
],
[
2.5394775329398066e-15,
6.632968434526348,
-3.829545673600307
],
[
0,
0,
7.659092660000001
]
] | [
21,
21,
21,
21,
21,
21,
26,
51,
51
] | [
1,
1,
1
] | -0.623442 | 0 | 0 | 189 | 189 | [
"Sc",
"Fe",
"Sb"
] |
mp-1238685 | mp-1238685 | GaHg3AsSCl4 | # generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51812591
_cell_length_b 7.51812591
_cell_length_c 12.42827900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999920
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_GaHg3AsSCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51812591
_cell_length_b 7.51812591
_cell_length_c 12.42827900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
9.185281162577
],
[
0,
0,
2.9711416625770015
],
[
1.8606760402170073,
3.266330205070511,
6.624185709047002
],
[
1.8366927424492673e-15,
6.489115591192562,
6.624185709047002
],
[
-1.860676040217005,
3.266330205070511,
6.624185709047
... | [
[
7.518126000909145,
0,
2.1297117647784706e-15
],
[
-3.7590630004545713,
6.5108880006667915,
4.603524415634141e-16
],
[
0,
0,
12.428279
]
] | [
31,
31,
80,
80,
80,
80,
80,
80,
33,
33,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.965198 | 2.6584 | 0.000206 | 186 | 186 | [
"As",
"Cl",
"Ga",
"Hg",
"S"
] |
mp-1219728 | mp-1219728 | PrZnAgP2 | # generated using pymatgen
data_PrZnAgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20099714
_cell_length_b 4.20099714
_cell_length_c 6.83730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998651
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrZnAgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20099714
_cell_length_b 4.20099714
_cell_length_c 6.83730300
_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,
0.09520260697199957
],
[
1.5174894667862515e-16,
2.4254466647932613,
4.282291753839
],
[
2.10049899829433,
1.2127233323966307,
2.479773563949
],
[
2.10049899829433,
1.2127233323966307,
5.106460257459001
],
[
1.5174894667862515e-16,
2.42... | [
[
4.200997996588659,
0,
1.190045877930714e-15
],
[
-2.100498998294329,
3.6381699971898924,
2.5723688503640927e-16
],
[
0,
0,
6.837303
]
] | [
59,
30,
47,
15,
15
] | [
1,
1,
1
] | -0.664958 | 0.3067 | 0.030918 | 156 | 156 | [
"Ag",
"P",
"Pr",
"Zn"
] |
mp-1103031 | mp-1103031 | Hf4CoP | # generated using pymatgen
data_Hf4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35670200
_cell_length_b 6.35670200
_cell_length_c 5.33437100
_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_Hf4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35670200
_cell_length_b 6.35670200
_cell_length_c 5.33437100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6671855,
0.9987205213260001,
4.252665421510001
],
[
2.6671854999999995,
5.3579814786740005,
2.104036578490001
],
[
2.6671854999999995,
4.25266542151,
5.357981478674001
],
[
2.6671854999999995,
2.10403657849,
0.9987205213260005
],
[
5.334371,
... | [
[
5.334371,
0,
3.266360185307233e-16
],
[
-3.8923573787167893e-16,
6.356702,
3.8923573787167893e-16
],
[
0,
0,
6.356702
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.622764 | 0 | 0.038249 | 124 | 124 | [
"Co",
"Hf",
"P"
] |
mp-865384 | mp-865384 | Tm2PdRu | # generated using pymatgen
data_Tm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82228723
_cell_length_b 4.82228723
_cell_length_c 4.82228723
_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_Tm2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81974400
_cell_length_b 6.81974400
_cell_length_c 6.81974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.176223245525292,
2.953035776659826,
7.233430845
],
[
1.392074415175097,
0.9843452588866087,
2.4111436150000003
],
[
2.784148830350195,
1.968690517773217,
4.82228723
],
[
0,
0,
0
]
] | [
[
4.176223245525292,
0,
2.4111436150000003
],
[
1.3920744151750966,
3.937381035546435,
2.4111436150000003
],
[
0,
0,
4.82228723
]
] | [
69,
69,
46,
44
] | [
1,
1,
1
] | -0.734317 | 0 | 0 | 225 | 225 | [
"Pd",
"Ru",
"Tm"
] |
mp-28573 | mp-28573 | WI3O | # generated using pymatgen
data_WI3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86775600
_cell_length_b 13.98673500
_cell_length_c 13.98673500
_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_WI3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.98673500
_cell_length_b 13.98673500
_cell_length_c 3.86775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.648022340258686e-16,
12.490168341735,
12.490168341735002
],
[
1.9338741322439996,
8.48992017153,
5.496800841735
],
[
1.9338741322439996,
5.496800841734999,
8.48992017153
],
[
-9.163827838774414e-17,
1.496566658265,
1.496566658265
],
[
-7.71472... | [
[
3.867756,
0,
2.368317502641485e-16
],
[
-8.564405124136127e-16,
13.986735,
8.564405124136127e-16
],
[
0,
0,
13.986735
]
] | [
74,
74,
74,
74,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.809931 | 0.8858 | 0.031645 | 136 | 136 | [
"I",
"O",
"W"
] |
mp-1078757 | mp-1078757 | NdAlNi | # generated using pymatgen
data_NdAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16874450
_cell_length_b 7.16874450
_cell_length_c 3.94330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16874450
_cell_length_b 7.16874450
_cell_length_c 3.94330200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9716510000000025,
6.2083145587145605,
-0.5600648278702149
],
[
1.9716510000000012,
2.619126496143146,
-1.5121532455767983
],
[
1.9716510000000014,
3.5891880625714143,
2.072219083320584
],
[
2.3768958792587042e-15,
6.2083145587145605,
1.971849704595785
... | [
[
3.943302,
0,
2.414576086185678e-16
],
[
2.3768958792587042e-15,
6.2083145587145605,
-3.584371745063215
],
[
0,
0,
7.1687445
]
] | [
60,
60,
60,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.508783 | 0 | 0 | 189 | 189 | [
"Al",
"Nd",
"Ni"
] |
mp-1176488 | mp-1176488 | Mn2HgO4 | # generated using pymatgen
data_Mn2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96859501
_cell_length_b 6.60584728
_cell_length_c 5.96859900
_cell_angle_alpha 62.99732638
_cell_angle_beta 90.28917682
_cell_angle_gamma 117.00248560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96859700
_cell_length_b 5.96859700
_cell_length_c 10.14622700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.14392578065829822,
1.9301164759920393,
3.5983564573044724
],
[
2.808254552920012,
1.928856098430343,
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],
[
2.809859696512031,
1.9282799258307086,
2.257290534779904
],
[
2.1156653697007806,
4.5013278570400175,
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],
... | [
[
5.328946355708377,
0,
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],
[
-1.3899123505911277,
5.144398211008984,
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],
[
0,
0,
6.592310182390298
]
] | [
25,
25,
25,
25,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.612238 | 0.5685 | 0.008577 | 141 | 141 | [
"Hg",
"Mn",
"O"
] |
mp-546989 | mp-546989 | V2MoO8 | # generated using pymatgen
data_V2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86750188
_cell_length_b 9.86750188
_cell_length_c 4.33319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.30974634
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71323800
_cell_length_b 19.38252401
_cell_length_c 4.33319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1380241602680832,
4.142416914428,
5.94030886173078
],
[
2.508893043227765,
4.142416914428,
3.2285290287899997
],
[
1.823458601747924,
4.176735850507999,
9.518169885260392
],
[
1.8234586017479237,
2.4577601404069997,
9.51816988526039
],
[
0.7634... | [
[
3.6469172034958466,
0,
-0.6986639894792207
],
[
6.96831545745615e-16,
4.333199,
2.6533191427092555e-16
],
[
0,
0,
9.86750188
]
] | [
23,
23,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.126874 | 1.3696 | 0.029622 | 35 | 35 | [
"Mo",
"O",
"V"
] |
mp-752919 | mp-752919 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64558800
_cell_length_b 5.58625977
_cell_length_c 7.75028041
_cell_angle_alpha 86.36327885
_cell_angle_beta 88.71008033
_cell_angle_gamma 88.75122713
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64558800
_cell_length_b 5.58625977
_cell_length_c 7.75028041
_cell_angle_alpha 86.36327885
_cell_angle_beta 88.71008033
_cell_angle_gamma 88.75122713
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4608645155140687,
4.639398868372177,
5.436503451964636
],
[
2.265387613807759,
2.838688884228722,
7.890239357922575
],
[
2.3693019652100626,
1.0119768940554112,
2.8506793749172754
],
[
0.06329159313677825,
1.883024587583735,
5.3187123013292315
],
[... | [
[
4.644410739919545,
0,
0.10457889205755772
],
[
0.11379619360572321,
5.573849095360223,
0.35433727773595614
],
[
0,
0,
7.75028041
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.697224 | 0.4165 | 0.031557 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-7083 | mp-7083 | LaSi | # generated using pymatgen
data_LaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08025672
_cell_length_b 7.08025672
_cell_length_c 6.66699800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.35844972
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56830800
_cell_length_b 13.40338401
_cell_length_c 6.66699800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.185317588288511,
1.6667495,
3.4777135858107657
],
[
3.1387337037949816,
5.0002485000000005,
2.1287662049791956
],
[
2.385851513073864,
1.6667495,
-0.08018492259699894
],
[
1.9381997790096288,
5.0002485000000005,
5.686664713386961
],
[
0.3950582... | [
[
4.3240512920834915,
0,
-1.4737769292100393
],
[
1.0721350489148836e-15,
6.666998,
4.082358880310903e-16
],
[
0,
0,
7.08025672
]
] | [
57,
57,
57,
57,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.715319 | 0 | 0 | 63 | 63 | [
"La",
"Si"
] |
mp-1018692 | mp-1018692 | ErTe2 | # generated using pymatgen
data_ErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42521700
_cell_length_b 4.42521700
_cell_length_c 8.84654300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42521700
_cell_length_b 4.42521700
_cell_length_c 8.84654300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
-1.3548319586456133e-16,
2.2126085,
6.449474862177
],
[
2.2126085,
0,
2.3970681378230005
],
[
-1.3548319586456133e-16,
2.2126085,
3.2972392742450003
],
[
2.2126085,
0,
5.549303725755
],
[
0,
0,
0
],
[
2.2126085,
2.2126085,
... | [
[
4.425217,
0,
2.7096639172912266e-16
],
[
-2.7096639172912266e-16,
4.425217,
2.7096639172912266e-16
],
[
0,
0,
8.846543
]
] | [
68,
68,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.379507 | 0 | 0.067977 | 129 | 129 | [
"Er",
"Te"
] |
mp-1205610 | mp-1205610 | Cs2P2Pd | # generated using pymatgen
data_Cs2P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30063254
_cell_length_b 8.30063254
_cell_length_c 6.31139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.05350368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00897200
_cell_length_b 15.04913000
_cell_length_c 6.31139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.733543250000001,
1.3388004973623084,
2.8745702974848655
],
[
1.5778477500000014,
5.014867749790496,
2.4669089329558047
],
[
4.733543250000002,
3.7056689927916726,
-0.3441027657905764
],
[
1.5778477500000005,
2.647999254361133,
5.685581996231247
],
... | [
[
6.311391,
0,
3.864612393158707e-16
],
[
2.4325455374415285e-15,
6.353668247152805,
-2.95915330955933
],
[
0,
0,
8.30063254
]
] | [
55,
55,
55,
55,
15,
15,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.513935 | 1.052 | 0 | 63 | 63 | [
"Cs",
"P",
"Pd"
] |
mp-1225448 | mp-1225448 | ErTh | # generated using pymatgen
data_ErTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11445016
_cell_length_b 6.11445016
_cell_length_c 6.11444938
_cell_angle_alpha 33.64589227
_cell_angle_beta 33.64589227
_cell_angle_gamma 33.64589990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53922950
_cell_length_b 3.53922950
_cell_length_c 17.28872596
_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
],
[
2.463395969679907,
1.509000493321735,
4.081530524171375
]
] | [
[
3.387763191544414,
0,
1.0243058341713729
],
[
1.5390287478153997,
3.0180009866434703,
1.0243058341713729
],
[
0,
0,
6.11444938
]
] | [
68,
90
] | [
1,
1,
1
] | 0.023255 | 0 | 0.023255 | 166 | 166 | [
"Er",
"Th"
] |
mp-606102 | mp-606102 | Ce3In3Ru2 | # generated using pymatgen
data_Ce3In3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55711554
_cell_length_b 8.55711554
_cell_length_c 4.94892029
_cell_angle_alpha 81.90904312
_cell_angle_beta 81.90904312
_cell_angle_gamma 33.31086474
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce3In3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.39621599
_cell_length_b 4.90520200
_cell_length_c 4.94892029
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.44780651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6833732128489806,
2.8158117426125773,
2.2842555322838614
],
[
3.807654331786114,
2.0794132556708105,
4.170417978831588
],
[
0,
0,
0
],
[
2.9518643222162533,
0.2810299719264509,
1.3098389759124112
],
[
2.245513772317547,
2.447612499141693,
... | [
[
4.699407823696774,
0,
-1.4059063785024122
],
[
-0.2083802790616799,
4.895224998283387,
-0.6965356503821394
],
[
0,
0,
8.557115539999998
]
] | [
58,
58,
58,
49,
49,
49,
44,
44
] | [
1,
1,
1
] | -0.468628 | 0 | 0 | 12 | 12 | [
"Ce",
"In",
"Ru"
] |
mp-1216678 | mp-1216678 | TiMoP2 | # generated using pymatgen
data_TiMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23965429
_cell_length_b 3.23965429
_cell_length_c 6.52071600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23965429
_cell_length_b 3.23965429
_cell_length_c 6.52071600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.260358
],
[
0,
0,
0
],
[
1.619826999322109,
0.9352076662421341,
4.892962706352001
],
[
-7.120102285038758e-16,
1.8704153324842685,
1.6277532936480001
]
] | [
[
3.2396539986442185,
0,
9.177192872119817e-16
],
[
-1.6198269993221097,
2.8056229987264025,
1.9837161282962456e-16
],
[
0,
0,
6.520716
]
] | [
22,
42,
15,
15
] | [
1,
1,
1
] | -0.853709 | 0 | 0.065056 | 164 | 164 | [
"Mo",
"P",
"Ti"
] |
mp-1114513 | mp-1114513 | Rb2NaCeI6 | # generated using pymatgen
data_Rb2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85385796
_cell_length_b 8.85385796
_cell_length_c 8.85385796
_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_Rb2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52124601
_cell_length_b 12.52124601
_cell_length_c 12.52124601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5558886382863553,
1.8072861880899327,
4.42692898
],
[
7.667665914859065,
5.421858564269799,
13.280786939999999
],
[
5.111777276572709,
3.614572376179867,
8.85385796
],
[
0,
0,
0
],
[
3.829058557453214,
5.428610585468503,
6.6321239666653... | [
[
7.667665914859065,
0,
4.4269289800000005
],
[
2.5558886382863553,
7.229144752359731,
4.4269289800000005
],
[
0,
0,
8.85385796
]
] | [
37,
37,
11,
58,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.620644 | 0.4272 | 0.037884 | 225 | 225 | [
"Ce",
"I",
"Na",
"Rb"
] |
mp-1219075 | mp-1219075 | SmBiTe3 | # generated using pymatgen
data_SmBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84072049
_cell_length_b 10.84072049
_cell_length_c 10.84072002
_cell_angle_alpha 23.69042906
_cell_angle_beta 23.69042906
_cell_angle_gamma 23.69042978
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SmBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45051589
_cell_length_b 4.45051589
_cell_length_c 31.59540603
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.8689665953991503,
2.299269215486334,
3.234476369761182
],
[
2.576781001829823,
1.531342565635698,
9.395527418412119
],
[
6.4206529896515105,
3.815698429648235,
1.908933111967284
],
[
5.066361783126876,
3.010863339144,
8.366099404225347
],
[
1.3... | [
[
4.355745280776112,
0,
0.9135500410330576
],
[
2.0820709268850224,
3.825898274447913,
0.9135500410330576
],
[
0,
0,
10.84072002
]
] | [
62,
83,
52,
52,
52
] | [
1,
1,
1
] | -1.05536 | 1.0552 | 0.035138 | 160 | 160 | [
"Bi",
"Sm",
"Te"
] |
mp-1218496 | mp-1218496 | Sr3NbCoO7 | # generated using pymatgen
data_Sr3NbCoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79749481
_cell_length_b 10.79749481
_cell_length_c 10.79749481
_cell_angle_alpha 158.71431682
_cell_angle_beta 158.71431682
_cell_angle_gamma 30.28087257
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3NbCoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98829800
_cell_length_b 3.98829800
_cell_length_c 20.84539601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.620024021885122,
2.714239227745563,
3.144814966429024
],
[
1.2146729254017496,
1.25835216603615,
6.463813332065322
],
[
1.8261045049900337,
1.8917706250038975,
9.71751193120166
],
[
0.35882374610408313,
0.3717269305117155,
1.909460287971817
],
[
... | [
[
3.919689421568334,
0,
-0.7365838663377529
],
[
-0.13841805738599453,
3.917244644203758,
-0.7365838666100625
],
[
0,
0,
10.79749481
]
] | [
38,
38,
38,
41,
27,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806013 | 0.0911 | 0.0529 | 107 | 107 | [
"Co",
"Nb",
"O",
"Sr"
] |
mp-559826 | mp-559826 | ErCuS2 | # generated using pymatgen
data_ErCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96151000
_cell_length_b 6.24326100
_cell_length_c 13.33350500
_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_ErCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96151000
_cell_length_b 6.24326100
_cell_length_c 13.33350500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9007483362499998,
1.5616393604520002,
1.7825296164400002
],
[
3.0607616637499997,
4.683269860452,
4.8842228835600014
],
[
1.0800066637499999,
4.681621639548,
8.449282116440001
],
[
2.88150333625,
1.5599911395480002,
11.55097538356
],
[
1.179238... | [
[
3.96151,
0,
2.4257252706451156e-16
],
[
-3.822894799945752e-16,
6.243261,
3.822894799945752e-16
],
[
0,
0,
13.333505
]
] | [
68,
68,
68,
68,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.618054 | 1.7557 | 0.005843 | 19 | 19 | [
"Cu",
"Er",
"S"
] |
mp-1209722 | mp-1209722 | Sm5CuPb3 | # generated using pymatgen
data_Sm5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55570947
_cell_length_b 9.55570947
_cell_length_c 6.92072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999634
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55570947
_cell_length_b 9.55570947
_cell_length_c 6.92072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.920722000000001,
5.51699163827223,
-3.524201801784793e-7
],
[
1.056109074926539e-15,
2.7584958191361157,
4.77785455878991
],
[
3.4603610000000007,
2.7584958191361157,
4.77785455878991
],
[
3.460361000000002,
5.51699163827223,
-3.524201806225685e-7
],... | [
[
6.920722,
0,
4.237720022544334e-16
],
[
3.1683272247796152e-15,
8.275487457408344,
-4.77785526363027
],
[
0,
0,
9.55570947
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
29,
29,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.492217 | 0 | 0.007954 | 193 | 193 | [
"Cu",
"Pb",
"Sm"
] |
mp-1183841 | mp-1183841 | DyHo3 | # generated using pymatgen
data_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10921790
_cell_length_b 6.10921790
_cell_length_c 6.10921790
_cell_angle_alpha 131.83052792
_cell_angle_beta 131.83052792
_cell_angle_gamma 70.49682166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98618800
_cell_length_b 4.98618800
_cell_length_c 9.97827800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
3.1866889333372437,
1.1150774107571548,
1.0198091457473386
],
[
0.4558566686601877,
3.3452322322714645,
1.0198091458345582
],
[
1.8212728009987156,
2.2301548215143097,
-2.034799804209052
]
] | [
[
4.5521050656757716,
0,
-2.0347998042962714
],
[
-0.9095594636783403,
4.460309643028619,
-2.034799804121832
],
[
0,
0,
6.1092179
]
] | [
66,
67,
67,
67
] | [
1,
1,
1
] | 0.025349 | 0 | 0.025349 | 139 | 139 | [
"Dy",
"Ho"
] |
mp-1219717 | mp-1219717 | PrYMg4 | # generated using pymatgen
data_PrYMg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10899530
_cell_length_b 6.10899530
_cell_length_c 6.10899530
_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_PrYMg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63942401
_cell_length_b 8.63942401
_cell_length_c 8.63942401
_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
],
[
5.290545121399738,
3.7409803315151606,
9.16349295
],
[
3.527026553903077,
4.364781319834651,
6.108995300000001
],
[
2.645126188951511,
1.8703904062820729,
4.581499060690351
],
[
2.645126188951511,
1.8703904062820735,
7.636491... | [
[
5.290545121399738,
0,
3.054497649999999
],
[
1.7635150404665794,
4.987973775353547,
3.0544976500000005
],
[
0,
0,
6.1089953
]
] | [
59,
39,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.093984 | 0 | 0.026947 | 216 | 216 | [
"Mg",
"Pr",
"Y"
] |
mp-22997 | mp-22997 | PbBrCl | # generated using pymatgen
data_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64926400
_cell_length_b 7.93529900
_cell_length_c 9.47312800
_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_PbBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64926400
_cell_length_b 7.93529900
_cell_length_c 9.47312800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1623159999999995,
5.935571910804,
8.599734017784002
],
[
3.486948,
1.999727089196,
0.8733939822160004
],
[
1.1623159999999997,
1.9679224108039999,
5.609957982216001
],
[
3.4869479999999995,
5.967376589196,
3.863170017784001
],
[
3.4869479999999... | [
[
4.649264,
0,
2.8468531379955097e-16
],
[
-4.858969260313596e-16,
7.935299,
4.858969260313596e-16
],
[
0,
0,
9.473128
]
] | [
82,
82,
82,
82,
35,
35,
35,
35,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.411576 | 3.4812 | 0.010143 | 62 | 62 | [
"Br",
"Cl",
"Pb"
] |
mp-1185428 | mp-1185428 | LiTi2Ir | # generated using pymatgen
data_LiTi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39263642
_cell_length_b 4.39263642
_cell_length_c 4.39263642
_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_LiTi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21212600
_cell_length_b 6.21212600
_cell_length_c 6.21212600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.8041347293087306,
2.689929463641455,
6.58895463
],
[
1.268044909769577,
0.8966431545471516,
2.196318209999999
],
[
2.5360898195391535,
1.7932863090943028,
4.392636419999999
]
] | [
[
3.8041347293087306,
0,
2.1963182100000003
],
[
1.268044909769577,
3.5865726181886064,
2.1963182100000003
],
[
0,
0,
4.39263642
]
] | [
3,
22,
22,
77
] | [
1,
1,
1
] | -0.496509 | 0 | 0.006039 | 225 | 225 | [
"Ir",
"Li",
"Ti"
] |
mp-1189791 | mp-1189791 | Y2Te3 | # generated using pymatgen
data_Y2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53355524
_cell_length_b 13.86781110
_cell_length_c 7.55535251
_cell_angle_alpha 79.50349925
_cell_angle_beta 69.75560510
_cell_angle_gamma 30.74089565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73788400
_cell_length_b 12.32813000
_cell_length_c 26.32326200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.14052225330132012,
5.730751876866633,
7.6271076090168615
],
[
-0.6263723815731335,
4.590699414916493,
3.4879036368721255
],
[
4.245266935616538,
6.310941296880347,
9.04540926122388
],
[
0.3834473174372269,
0.570026230975071,
2.069601986072368
],
[
... | [
[
7.428921507852459,
0,
-1.376399924944613
],
[
-2.800207254798695,
6.880967527855417,
-1.3763999277591363
],
[
0,
0,
13.867811099999999
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.685952 | 0.7947 | 0 | 70 | 70 | [
"Te",
"Y"
] |
mp-973232 | mp-973232 | NdTm3 | # generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99992000
_cell_length_b 4.99992000
_cell_length_c 4.99992000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99992000
_cell_length_b 4.99992000
_cell_length_c 4.99992000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.5307840059982087e-16,
2.49996,
2.49996
],
[
2.49996,
0,
2.49996
],
[
2.49996,
2.49996,
3.0615680119964175e-16
]
] | [
[
4.99992,
0,
3.0615680119964175e-16
],
[
-3.0615680119964175e-16,
4.99992,
3.0615680119964175e-16
],
[
0,
0,
4.99992
]
] | [
60,
69,
69,
69
] | [
1,
1,
1
] | 0.029031 | 0 | 0.029031 | 221 | 221 | [
"Nd",
"Tm"
] |
mp-1184236 | mp-1184236 | GaSn3 | # generated using pymatgen
data_GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24101465
_cell_length_b 5.24101465
_cell_length_c 5.24101465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41191400
_cell_length_b 7.41191400
_cell_length_c 7.41191400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
4.5388518285064094,
3.2094529067378423,
7.8615219750000005
],
[
1.512950609502138,
1.06981763557928,
2.620507325000001
],
[
3.0259012190042727,
2.139635271158561,
5.241014649999999
]
] | [
[
4.5388518285064094,
0,
2.620507325
],
[
1.5129506095021363,
4.279270542317123,
2.6205073250000006
],
[
0,
0,
5.24101465
]
] | [
31,
50,
50,
50
] | [
1,
1,
1
] | 0.078919 | 0 | 0.078919 | 225 | 225 | [
"Ga",
"Sn"
] |
mp-1188429 | mp-1188429 | Nd2AlGe6 | # generated using pymatgen
data_Nd2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07735978
_cell_length_b 6.07735978
_cell_length_c 10.71426072
_cell_angle_alpha 82.03789466
_cell_angle_beta 82.03789466
_cell_angle_gamma 92.43706696
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40996800
_cell_length_b 8.77551400
_cell_length_c 10.71426072
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.54846918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7237117842408823,
4.000104912864105,
6.398927492606473
],
[
3.946646486642176,
0.9739504967110153,
6.398927492606472
],
[
4.9163815791743355,
2.006744086217029,
2.63168431811442
],
[
1.693446876773042,
5.032898502370118,
2.63168431811442
],
[
1... | [
[
6.018773420152353,
0,
-0.8418244546395534
],
[
-0.3786800567371351,
6.006848999081133,
-0.8418244546395534
],
[
0,
0,
10.71426072
]
] | [
60,
60,
60,
60,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.450527 | 0 | 0.005419 | 12 | 12 | [
"Al",
"Ge",
"Nd"
] |
mp-4893 | mp-4893 | Hf2SnC | # generated using pymatgen
data_Hf2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33199808
_cell_length_b 3.33199808
_cell_length_c 14.58041400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000149
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33199808
_cell_length_b 3.33199808
_cell_length_c 14.58041400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6659990024794646,
0.9618650014344885,
13.347013038498
],
[
-6.414127749287561e-16,
1.9237300028689766,
6.056806038497999
],
[
-6.414127749287561e-16,
1.9237300028689766,
1.2334009615020007
],
[
1.6659990024794646,
0.9618650014344885,
8.523607961502
]... | [
[
3.3319980049589297,
0,
9.43878215199014e-16
],
[
-1.6659990024794653,
2.8855950043034646,
2.0402603917185632e-16
],
[
0,
0,
14.580414
]
] | [
72,
72,
72,
72,
50,
50,
6,
6
] | [
1,
1,
1
] | -0.771011 | 0 | 0 | 194 | 194 | [
"Hf",
"Sn",
"C"
] |
mp-1229000 | mp-1229000 | AgSbSe2 | # generated using pymatgen
data_AgSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03383731
_cell_length_b 7.03383731
_cell_length_c 7.03383746
_cell_angle_alpha 33.98150473
_cell_angle_beta 33.98150473
_cell_angle_gamma 33.98149944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11081833
_cell_length_b 4.11081833
_cell_length_c 19.86397058
_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
],
[
2.8567803861674346,
1.7521192217840234,
4.718171411231934
],
[
1.4398915909184273,
0.8831136428789143,
2.321444604489667
],
[
4.273669181416442,
2.6211248006891332,
7.114898217974201
]
] | [
[
3.9313893348320406,
0,
1.2012526812319342
],
[
1.7821714375028288,
3.504238443568047,
1.201252681231934
],
[
0,
0,
7.03383746
]
] | [
47,
51,
34,
34
] | [
1,
1,
1
] | -0.407901 | 0 | 0.013013 | 166 | 166 | [
"Ag",
"Sb",
"Se"
] |
mp-1226265 | mp-1226265 | Cr4CoCuS8 | # generated using pymatgen
data_Cr4CoCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94022619
_cell_length_b 6.94022619
_cell_length_c 6.94022619
_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_Cr4CoCuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81496200
_cell_length_b 9.81496200
_cell_length_c 9.81496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.003354320276584,
4.952115080916462,
8.690520004100144
],
[
7.003354320276584,
4.952115080916462,
12.130158565899851
],
[
6.010416195491544,
2.1436619555798377,
10.410339284999997
],
[
4.024539945921464,
4.952115080916461,
10.410339284999997
],
[
... | [
[
6.010412188550086,
0,
3.470113094999999
],
[
2.003470729516694,
5.6666709550000585,
3.4701130949999985
],
[
0,
0,
6.940226189999999
]
] | [
24,
24,
24,
24,
27,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.918332 | 0 | 0.000187 | 216 | 216 | [
"Co",
"Cr",
"Cu",
"S"
] |
mp-21296 | mp-21296 | PtPb4 | # generated using pymatgen
data_PtPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79981700
_cell_length_b 6.79981700
_cell_length_c 6.14472700
_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_PtPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79981700
_cell_length_b 6.79981700
_cell_length_c 6.14472700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
6.144727,
3.3999085,
3.3999085000000004
],
[
0,
0,
0
],
[
1.5424370820859996,
5.612854544114,
4.586870955886001
],
[
1.5424370820859998,
2.212946044114,
5.612854544114
],
[
4.602289917914,
2.212946044114,
1.1869624558860004
],
[
4... | [
[
6.144727,
0,
3.7625601260921587e-16
],
[
-4.163687061918879e-16,
6.799817,
4.163687061918879e-16
],
[
0,
0,
6.799817
]
] | [
78,
78,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.126814 | 0 | 0 | 125 | 125 | [
"Pt",
"Pb"
] |
mp-1105536 | mp-1105536 | BaU2Te5 | # generated using pymatgen
data_BaU2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58883436
_cell_length_b 9.58883436
_cell_length_c 9.58883436
_cell_angle_alpha 128.65752747
_cell_angle_beta 128.65752747
_cell_angle_gamma 75.56225413
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaU2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30789400
_cell_length_b 8.30789400
_cell_length_c 15.15720199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.318489680469125,
5.463974453066174,
-0.6041354538312774
],
[
1.4394965601563752,
1.8213248176887245,
2.9948996353895736
],
[
3.4053993871756494,
6.185641628228613,
-5.398552633872107
],
[
2.352586853449852,
1.0996576425262858,
-1.7995175445695988
],
... | [
[
7.487860113859342,
0,
-3.5990350890147735
],
[
-1.7298738732338417,
7.285299270754898,
-3.599035089426932
],
[
0,
0,
9.58883436
]
] | [
56,
56,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.220897 | 0 | 0 | 140 | 140 | [
"Ba",
"Te",
"U"
] |
mp-1182187 | mp-1182187 | BaNdFe2O5 | # generated using pymatgen
data_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03928500
_cell_length_b 7.82288400
_cell_length_c 8.02743600
_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_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03928500
_cell_length_b 7.82288400
_cell_length_c 8.02743600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.5864926872760927e-18,
0.025909391808,
0.021545638224
],
[
-4.774269998477761e-16,
7.796974608192,
4.035263638224
],
[
-2.387058357080075e-16,
3.898362137952,
0.020622483084000238
],
[
-2.403076568270447e-16,
3.924521862048,
4.034340483084001
],
[
... | [
[
4.039285,
0,
2.473348723046958e-16
],
[
-4.790134925350522e-16,
7.822884,
4.790134925350522e-16
],
[
0,
0,
8.027436
]
] | [
56,
56,
60,
60,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.530526 | 0 | 0.007647 | 26 | 26 | [
"Ba",
"Fe",
"Nd",
"O"
] |
mp-1225252 | mp-1225252 | EuCuSn | # generated using pymatgen
data_EuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96853191
_cell_length_b 5.96853191
_cell_length_c 7.56126948
_cell_angle_alpha 51.89710493
_cell_angle_beta 51.89710493
_cell_angle_gamma 44.83462557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03499000
_cell_length_b 4.55219600
_cell_length_c 7.56126948
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.87590787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7213079522144166,
1.1761362067166314,
5.427091623138577
],
[
3.4407122565423016,
4.322216847258374,
3.6414074286390203
],
[
1.4185502980559868,
2.173944328833691,
2.569837264926409
],
[
4.74346991070073,
3.324408725141313,
6.498661786851189
],
[
... | [
[
4.22241154842832,
0,
1.701096449159313
],
[
1.9396086603283975,
5.498353053975004,
1.2764815311280793
],
[
0,
0,
6.090921071490207
]
] | [
63,
63,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.397007 | 0 | 0.060595 | 12 | 12 | [
"Cu",
"Eu",
"Sn"
] |
mp-23467 | mp-23467 | CsSn2Br5 | # generated using pymatgen
data_CsSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10079438
_cell_length_b 10.10079438
_cell_length_c 10.10079438
_cell_angle_alpha 129.49381771
_cell_angle_beta 129.49381771
_cell_angle_gamma 74.21728726
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_CsSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61835200
_cell_length_b 8.61835200
_cell_length_c 16.11062401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5151021922945405,
1.8998315277043119,
3.2120271452474074
],
[
4.545306576883622,
5.699494583112935,
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],
[
0.8947915668809097,
2.3945248595401822,
-1.838370044807484
],
[
5.0179449951650605,
1.4051381958684412,
-3.198050590081341
],... | [
[
7.79471446503542,
0,
-3.6767400890835717
],
[
-1.7343056958572596,
7.599326110817248,
-3.6767400899268012
],
[
0,
0,
10.100794380000002
]
] | [
55,
55,
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.398247 | 2.4626 | 0.004867 | 140 | 140 | [
"Br",
"Cs",
"Sn"
] |
mp-1519537 | mp-1519537 | BaSrCe2O6 | # generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16864042
_cell_length_b 6.24925735
_cell_length_c 8.77300215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13445370
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16864042
_cell_length_b 8.77300215
_cell_length_c 6.24925735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13445370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.120220487238164,
0.2163968754013448,
2.1932505375000004
],
[
0.06308480003356752,
6.032843267863828,
6.5797516125
],
[
3.031925630320116,
2.8866383832688047,
6.5797516125
],
[
3.151379656951617,
3.362601759996367,
2.1932505375000013
],
[
6.1759... | [
[
6.16864042,
0,
3.777202872721992e-16
],
[
0.014664867271732855,
6.249240143265172,
3.8265665053627844e-16
],
[
0,
0,
8.77300215
]
] | [
56,
56,
38,
38,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.591599 | 2.1797 | 0.015709 | 11 | 11 | [
"Ba",
"Ce",
"O",
"Sr"
] |
mp-12987 | mp-12987 | Ho2NiGe6 | # generated using pymatgen
data_Ho2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90216715
_cell_length_b 10.90216715
_cell_length_c 4.05492500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.92214225
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98809000
_cell_length_b 21.43651400
_cell_length_c 4.05492500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5922660207526604,
9.282721082439285e-32,
3.0316073733321867
],
[
3.9105614343208353,
9.282721082439285e-32,
10.117620498817105
],
[
0.8566704928077553,
2.0274625000000004,
4.604717799799471
],
[
1.080513705656164,
9.282721082439285e-32,
5.8079048305434... | [
[
3.9208143638823882,
0,
-0.7294357915833874
],
[
1.552455893149636e-15,
4.054925,
2.4829254610162904e-16
],
[
0,
0,
10.90216715
]
] | [
67,
67,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.499628 | 0 | 0.019797 | 38 | 38 | [
"Ge",
"Ho",
"Ni"
] |
mp-30733 | mp-30733 | HoSnPt | # generated using pymatgen
data_HoSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50919060
_cell_length_b 7.50919060
_cell_length_c 4.01569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50919060
_cell_length_b 7.50919060
_cell_length_c 4.01569500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0078475000000013,
3.870661559545043,
-2.23472725329704
],
[
2.0078475000000005,
2.632487912639075,
1.5198679315205554
],
[
2.0078475000000022,
6.503149472184117,
0.7148605317011159
],
[
4.015695000000003,
6.503149472184117,
-1.8038646701602838
],
[... | [
[
4.015695,
0,
2.458904014051015e-16
],
[
2.4897754513647424e-15,
6.503149472184117,
-3.7545946950376843
],
[
0,
0,
7.5091906
]
] | [
67,
67,
67,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.08906 | 0 | 0 | 189 | 189 | [
"Ho",
"Pt",
"Sn"
] |
mp-21156 | mp-21156 | TbPb3 | # generated using pymatgen
data_TbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90111400
_cell_length_b 4.90111400
_cell_length_c 4.90111400
_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_TbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90111400
_cell_length_b 4.90111400
_cell_length_c 4.90111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.450557,
2.450557,
3.0010667861781405e-16
],
[
2.450557,
0,
2.450557
],
[
-1.5005333930890702e-16,
2.450557,
2.450557
]
] | [
[
4.901114,
0,
3.0010667861781405e-16
],
[
-3.0010667861781405e-16,
4.901114,
3.0010667861781405e-16
],
[
0,
0,
4.901114
]
] | [
65,
82,
82,
82
] | [
1,
1,
1
] | -0.297326 | 0 | 0 | 221 | 221 | [
"Pb",
"Tb"
] |
mp-865176 | mp-865176 | HfCu3 | # generated using pymatgen
data_HfCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31652062
_cell_length_b 4.31652062
_cell_length_c 4.31652062
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10448200
_cell_length_b 6.10448200
_cell_length_c 6.10448200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
3.7382165128793554,
2.6433182458005207,
6.4747809300000005
],
[
1.2460721709597866,
0.8811060819335061,
2.158260310000001
],
[
2.49214434191957,
1.7622121638670138,
4.31652062
]
] | [
[
3.7382165128793554,
0,
2.1582603100000006
],
[
1.246072170959785,
3.5244243277340277,
2.15826031
],
[
0,
0,
4.3165206199999995
]
] | [
72,
29,
29,
29
] | [
1,
1,
1
] | -0.088265 | 0 | 0.073998 | 225 | 225 | [
"Hf",
"Cu"
] |
mp-30845 | mp-30845 | SmPt3 | # generated using pymatgen
data_SmPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17277100
_cell_length_b 4.17277100
_cell_length_c 4.17277100
_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_SmPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17277100
_cell_length_b 4.17277100
_cell_length_c 4.17277100
_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
],
[
2.0863855,
2.0863855,
2.55508532436245e-16
],
[
2.0863855,
0,
2.0863855
],
[
-1.277542662181225e-16,
2.0863855,
2.0863855
]
] | [
[
4.172771,
0,
2.55508532436245e-16
],
[
-2.55508532436245e-16,
4.172771,
2.55508532436245e-16
],
[
0,
0,
4.172771
]
] | [
62,
78,
78,
78
] | [
1,
1,
1
] | -0.901267 | 0 | 0 | 221 | 221 | [
"Sm",
"Pt"
] |
mp-1030580 | mp-1030580 | TeMoWSeS2 | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30496865
_cell_length_b 3.30496865
_cell_length_c 38.72702800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001306
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30496865
_cell_length_b 3.30496865
_cell_length_c 38.72702800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
25.884293520584
],
[
0,
0,
29.713776957335998
],
[
0,
0,
35.12367167973999
],
[
1.6524839987965583,
0.9540623326482606,
27.798802876791996
],
[
0,
0,
20.522691402095997
],
[
1.6524839987965583,
0.9540623326482606,
13... | [
[
3.304967997593116,
0,
9.362212372922778e-16
],
[
-1.6524839987965578,
2.862186997944781,
2.0237096392524244e-16
],
[
0,
0,
38.727028
]
] | [
52,
52,
42,
42,
74,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.909194 | 0.329 | 0.076465 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te",
"W"
] |
mp-1218514 | mp-1218514 | Sr3CeMn4O12 | # generated using pymatgen
data_Sr3CeMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75077021
_cell_length_b 6.75077021
_cell_length_c 6.75077021
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3CeMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79511800
_cell_length_b 7.79511800
_cell_length_c 7.79511800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.7735153946490705,
2.7559903974705033,
-7.48271222761332e-10
],
[
3.182343596432714,
1.3036860743906298e-16,
2.2502567361678194
],
[
1.5911717982163567,
2.7559903974705033,
-2.25025673691609
],
[
0,
0,
0
],
[
1.5911717982163567,
2.7559903974... | [
[
6.364687192865428,
0,
-2.250256737664361
],
[
-3.1823435964327142,
5.511980794941007,
-2.25025673616782
],
[
0,
0,
6.75077021
]
] | [
38,
38,
38,
58,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.636591 | 0 | 0.036634 | 229 | 229 | [
"Ce",
"Mn",
"O",
"Sr"
] |
mp-620812 | mp-620812 | Y2Ge5Ru3 | # generated using pymatgen
data_Y2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49542846
_cell_length_b 8.49542846
_cell_length_c 8.49542846
_cell_angle_alpha 140.10978627
_cell_angle_beta 108.74694006
_cell_angle_gamma 84.91327065
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79591600
_cell_length_b 9.89716400
_cell_length_c 12.53565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9497467200478531,
0.7176795206065395,
5.878230184578777
],
[
2.7419076348967852,
2.8747263369194247,
9.435011687778795
],
[
6.590598533944396,
7.050255543865149,
7.32463574349713
],
[
4.798437619095464,
4.893208727552265,
3.7678542402971114
],
[
... | [
[
5.448276187874226,
0,
1.9771011202594622
],
[
2.0920690661180226,
7.767935064471688,
2.730336348459883
],
[
0,
0,
8.495428459356562
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.642631 | 0 | 0 | 72 | 72 | [
"Ge",
"Ru",
"Y"
] |
mp-865161 | mp-865161 | Dy2AgRu | # generated using pymatgen
data_Dy2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96447650
_cell_length_b 4.96447650
_cell_length_c 4.96447650
_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_Dy2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02083000
_cell_length_b 7.02083000
_cell_length_c 7.02083000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4331209218302856,
1.01336952208651,
2.4822382500000004
],
[
4.299362765490858,
3.0401085662595326,
7.446714750000001
],
[
2.8662418436605717,
2.0267390441730218,
4.9644765
],
[
0,
0,
0
]
] | [
[
4.299362765490857,
0,
2.4822382500000004
],
[
1.4331209218302867,
4.0534780883460435,
2.4822382500000004
],
[
0,
0,
4.9644765
]
] | [
66,
66,
47,
44
] | [
1,
1,
1
] | -0.3607 | 0 | 0 | 225 | 225 | [
"Ag",
"Dy",
"Ru"
] |
mp-865935 | mp-865935 | Li2MgSn | # generated using pymatgen
data_Li2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71371805
_cell_length_b 4.71371805
_cell_length_c 4.71371805
_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_Li2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66620400
_cell_length_b 6.66620400
_cell_length_c 6.66620400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.082199577577248,
2.88655100346173,
7.070577074999999
],
[
1.3607331925257504,
0.9621836678205755,
2.3568590250000008
],
[
2.7214663850514995,
1.9243673356411524,
4.713718050000001
],
[
0,
0,
0
]
] | [
[
4.082199577577247,
0,
2.3568590249999994
],
[
1.36073319252575,
3.8487346712823074,
2.3568590249999994
],
[
0,
0,
4.71371805
]
] | [
3,
3,
12,
50
] | [
1,
1,
1
] | -0.331476 | 0 | 0.01752 | 225 | 225 | [
"Li",
"Mg",
"Sn"
] |
mp-13923 | mp-13923 | SnPS3 | # generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68465400
_cell_length_b 6.65579800
_cell_length_c 11.84574619
_cell_angle_alpha 56.17912871
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65579800
_cell_length_b 7.68465400
_cell_length_c 11.84574619
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.82087129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9721796990734106,
0.995608402932,
4.430593216805105
],
[
5.30001164043569,
6.6890455970680005,
9.372433757123794
],
[
1.5897519080359397,
3.0717252661880003,
9.421401052578371
],
[
4.917583849398219,
4.612928733812,
4.521813287314458
],
[
1.243... | [
[
6.655663882724559,
0,
0.04225277505477342
],
[
-4.705493461827452e-16,
7.684654,
4.705493461827452e-16
],
[
0,
0,
9.841428305582602
]
] | [
50,
50,
50,
50,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.650579 | 2.219 | 0 | 7 | 7 | [
"P",
"S",
"Sn"
] |
mp-1187792 | mp-1187792 | Tl2S | # generated using pymatgen
data_Tl2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29415429
_cell_length_b 7.29415429
_cell_length_c 6.26477100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tl2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29415429
_cell_length_b 7.29415429
_cell_length_c 6.26477100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
5.753766159072002,
6.084636862380929,
1.3693756312093557
],
[
5.753766159072001,
2.0886905058265066,
0.9376855130468666
],
[
5.7537661590720015,
4.460518122955465,
-2.307060559925377
],
[
2.4528144657750013,
3.943680137757482,
2.5679582592745724
],
[... | [
[
6.264771,
0,
3.8360658762705814e-16
],
[
2.4184772697272828e-15,
6.316922745581451,
-3.647076852834578
],
[
0,
0,
7.29415429
]
] | [
81,
81,
81,
81,
81,
81,
16,
16,
16
] | [
1,
1,
1
] | -0.509788 | 1.015 | 0.001531 | 143 | 143 | [
"S",
"Tl"
] |
mp-7128 | mp-7128 | Cd(AsO3)2 | # generated using pymatgen
data_Cd(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92850206
_cell_length_b 4.92850206
_cell_length_c 4.98532500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000076
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92850206
_cell_length_b 4.92850206
_cell_length_c 4.98532500
_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
],
[
-9.22539896452388e-16,
2.845472001938313,
2.4926625000000007
],
[
2.464251001692171,
1.4227360009691565,
2.4926625000000007
],
[
1.8552803656519976,
4.667845689280984e-16,
1.4488949754000005
],
[
1.5366108188661711,
2.66148805050... | [
[
4.9285020033843425,
0,
1.3961309903654993e-15
],
[
-2.4642510016921717,
4.268208002907469,
3.017837136185068e-16
],
[
0,
0,
4.985325
]
] | [
48,
33,
33,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.703241 | 1.9349 | 0 | 162 | 162 | [
"As",
"Cd",
"O"
] |
mp-7470 | mp-7470 | RbCuO | # generated using pymatgen
data_RbCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39614589
_cell_length_b 7.39614589
_cell_length_c 7.39614589
_cell_angle_alpha 99.11501985
_cell_angle_beta 99.11501985
_cell_angle_gamma 133.09155799
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59553000
_cell_length_b 9.59553000
_cell_length_c 5.88757200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
4.579648904488878,
4.721122398970819,
4.236764837549726
],
[
6.222613622358165,
4.721122398970819,
7.846079311659874
],
[
3.5220479906422213,
2.063941934549087,
6.674404746855659
],
[
1.879083272772935,
2.063941934549087,
3.0650902727455116
],
[
... | [
[
5.4011312633569455,
0,
2.343349129575918
],
[
2.700565631774154,
6.785064333519906,
1.171674564829469
],
[
0,
0,
7.396145889999999
]
] | [
37,
37,
37,
37,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.188899 | 1.2813 | 0 | 139 | 139 | [
"Rb",
"Cu",
"O"
] |
mp-1214092 | mp-1214092 | Ca(TmS2)2 | # generated using pymatgen
data_Ca(TmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66068287
_cell_length_b 6.66068316
_cell_length_c 13.18539600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.35136107
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(TmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85571100
_cell_length_b 12.75116801
_cell_length_c 13.18539600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.140680123142091e-7,
1.451682224225962,
12.984200042436001
],
[
1.9278551142110085,
4.923901779858298,
6.391502042436001
],
[
1.9278553586165568,
1.8134838652897352,
8.906655885624001
],
[
-3.584735611624862e-7,
4.562100138794524,
2.313957885624003
]... | [
[
3.855711002227305,
0,
1.0922340330604035e-15
],
[
-1.9278560020843092,
6.37558400408426,
4.0784921560143387e-16
],
[
0,
0,
13.185396
]
] | [
20,
20,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.374642 | 1.4526 | 0.013792 | 36 | 36 | [
"Ca",
"S",
"Tm"
] |
mp-33363 | mp-33363 | LiYS2 | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77152314
_cell_length_b 6.77152314
_cell_length_c 6.77152314
_cell_angle_alpha 132.54580134
_cell_angle_beta 132.54580134
_cell_angle_gamma 69.36834705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44946200
_cell_length_b 5.44946200
_cell_length_c 11.13646400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.012520422256742,
2.4474247141743253,
-2.1927589600543476
],
[
0.5243646586232062,
3.6711370712614886,
1.1930026099292692
],
[
0,
0,
0
],
[
3.500676185890277,
1.2237123570871629,
1.1930026099620368
],
[
3.0366276644896857,
3.6928408336267866... | [
[
4.988831949523813,
0,
-2.19275896002158
],
[
-0.9637911050103293,
4.894849428348651,
-2.192758960087115
],
[
0,
0,
6.771523140000001
]
] | [
3,
3,
39,
39,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.090989 | 1.9597 | 0.00992 | 141 | 141 | [
"Li",
"Y",
"S"
] |
mp-27872 | mp-27872 | MgTi2O4 | # generated using pymatgen
data_MgTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04033098
_cell_length_b 6.04033098
_cell_length_c 6.04033098
_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_MgTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54231799
_cell_length_b 8.54231799
_cell_length_c 8.54231799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.74369335864872,
1.2329773982104548,
3.0201654900000023
],
[
3.4873867172974355,
2.4659547964209096,
6.04033098
],
[
5.231080075946153,
1.8494660973156822,
9.06049647
],
[
6.102926755270512,
4.315420893736592,
7.550413725000001
],
[
3.4873867172... | [
[
5.231080075946153,
0,
3.0201654900000006
],
[
1.7436933586487178,
4.931909592841819,
3.0201654900000006
],
[
0,
0,
6.040330979999999
]
] | [
12,
12,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.221286 | 0 | 0.015969 | 227 | 227 | [
"Mg",
"O",
"Ti"
] |
mp-757176 | mp-757176 | BaYF5 | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41871025
_cell_length_b 6.41871025
_cell_length_c 8.70208277
_cell_angle_alpha 69.59631461
_cell_angle_beta 69.59631461
_cell_angle_gamma 71.50294070
_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 10.41832399
_cell_length_b 7.50052600
_cell_length_c 8.70208277
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.44112966
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8756954065071536,
2.684615172571372,
8.76433201727513
],
[
3.4806088776508797,
3.1801785090838766,
4.413290632275132
],
[
0,
0,
0
],
[
0,
0,
4.351041385
],
[
1.7819714990685085,
1.2034791226503831,
8.68825285463757
],
[
2.788010... | [
[
6.015997587274606,
0,
2.2377699397751307
],
[
1.340306696883427,
5.864793681655248,
2.2377699397751307
],
[
0,
0,
8.70208277
]
] | [
56,
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.280602 | 6.4947 | 0.062833 | 15 | 15 | [
"Ba",
"F",
"Y"
] |
mp-1212416 | mp-1212416 | HfCrP | # generated using pymatgen
data_HfCrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60899800
_cell_length_b 6.35056600
_cell_length_c 7.54701400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfCrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60899800
_cell_length_b 6.35056600
_cell_length_c 7.54701400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0.9022494999999998,
3.413130748398,
1.293694045852
],
[
2.7067485000000002,
2.937435251602,
6.253319954148001
],
[
2.7067485,
6.112718251602,
5.067201045852
],
[
0.9022495,
0.237847748398,
2.479812954148
],
[
0.9022494999999998,
3.98565332499... | [
[
3.608998,
0,
2.2098739244145998e-16
],
[
-3.888600162337005e-16,
6.350566,
3.888600162337005e-16
],
[
0,
0,
7.547014
]
] | [
72,
72,
72,
72,
24,
24,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.871494 | 0 | 0 | 62 | 62 | [
"Cr",
"Hf",
"P"
] |
mp-1187193 | mp-1187193 | SrCeHg2 | # generated using pymatgen
data_SrCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48790947
_cell_length_b 5.48790947
_cell_length_c 5.48790947
_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_SrCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76107600
_cell_length_b 7.76107600
_cell_length_c 7.76107600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1684460097927967,
2.2404296593479445,
5.48790947
],
[
4.752669014689195,
3.360644489021917,
8.231864205
],
[
1.584223004896398,
1.1202148296739713,
2.7439547349999995
]
] | [
[
4.752669014689195,
0,
2.7439547350000004
],
[
1.5842230048963983,
4.480859318695889,
2.7439547350000004
],
[
0,
0,
5.48790947
]
] | [
38,
58,
80,
80
] | [
1,
1,
1
] | -0.387672 | 0 | 0.0201 | 225 | 225 | [
"Ce",
"Hg",
"Sr"
] |
mp-14793 | mp-14793 | Mg2SiPt | # generated using pymatgen
data_Mg2SiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31276161
_cell_length_b 4.31276161
_cell_length_c 8.55026800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2SiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31276161
_cell_length_b 4.31276161
_cell_length_c 8.55026800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1563810008880404,
1.244987000543419,
3.5552014344000007
],
[
8.7660390051347e-16,
2.489974001086838,
7.830335434400001
],
[
8.7660390051347e-16,
2.489974001086838,
4.995066565600002
],
[
2.1563810008880404,
1.244987000543419,
0.7199325656000024
],
... | [
[
4.312762001776081,
0,
1.2217060438680276e-15
],
[
-2.156381000888039,
3.7349610016302566,
2.640804850586043e-16
],
[
0,
0,
8.550268
]
] | [
12,
12,
12,
12,
14,
14,
78,
78
] | [
1,
1,
1
] | -0.615048 | 0 | 0 | 194 | 194 | [
"Mg",
"Si",
"Pt"
] |
mp-23520 | mp-23520 | InPb2I5 | # generated using pymatgen
data_InPb2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06066613
_cell_length_b 10.06066613
_cell_length_c 10.06066613
_cell_angle_alpha 126.79597067
_cell_angle_beta 126.79597067
_cell_angle_gamma 78.58379571
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_InPb2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01014200
_cell_length_b 9.01014200
_cell_length_c 15.57249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5089329970689622,
1.9497027505369038,
3.0130049411361575
],
[
4.526798991206887,
5.849108251610712,
-1.0216513065915276
],
[
3.6539179693838415,
6.5246568582387425,
4.008681758467944
],
[
2.3818140188920096,
1.2741541439088717,
8.043338006076684
],
... | [
[
8.056314782107766,
0,
-4.034656248070971
],
[
-2.0205827938319154,
7.798811002147616,
-4.0346562473844
],
[
0,
0,
10.06066613
]
] | [
49,
49,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.798447 | 1.8626 | 0.056404 | 140 | 140 | [
"I",
"In",
"Pb"
] |
mp-1226802 | mp-1226802 | Ce3Y | # generated using pymatgen
data_Ce3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44762986
_cell_length_b 3.44762986
_cell_length_c 11.21317300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999729
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44762986
_cell_length_b 3.44762986
_cell_length_c 11.21317300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.723815000610279,
0.995245000279641,
7.214582104320046e-16
],
[
0,
0,
2.7359020802700003
],
[
0,
0,
8.47727091973
],
[
2.8583857505408996e-16,
1.990490000559282,
5.606586500000001
]
] | [
[
3.447630001220557,
0,
9.76634093830661e-16
],
[
-1.7238150006102786,
2.985735000838923,
2.1110644363469185e-16
],
[
0,
0,
11.213173
]
] | [
58,
58,
58,
39
] | [
1,
1,
1
] | 0.073534 | 0 | 0.073534 | 187 | 187 | [
"Ce",
"Y"
] |
mp-1206453 | mp-1206453 | Sm2CdCu2 | # generated using pymatgen
data_Sm2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75053000
_cell_length_b 7.75053000
_cell_length_c 3.72485300
_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_Sm2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75053000
_cell_length_b 7.75053000
_cell_length_c 3.72485300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8624264999999998,
5.259835180259999,
1.3845701802600006
],
[
1.8624264999999998,
2.4906948197399994,
6.36595981974
],
[
1.8624265,
1.3845701802600001,
2.49069481974
],
[
1.8624264999999995,
6.36595981974,
5.25983518026
],
[
0,
0,
0
],... | [
[
3.724853,
0,
2.280814651872208e-16
],
[
-4.745830878097768e-16,
7.75053,
4.745830878097768e-16
],
[
0,
0,
7.75053
]
] | [
62,
62,
62,
62,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.271762 | 0 | 0 | 127 | 127 | [
"Cd",
"Cu",
"Sm"
] |
mp-31029 | mp-31029 | Nd2Ni5B4 | # generated using pymatgen
data_Nd2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52416946
_cell_length_b 5.52416946
_cell_length_c 6.77831408
_cell_angle_alpha 58.75697312
_cell_angle_beta 58.75697312
_cell_angle_gamma 54.92273233
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80343400
_cell_length_b 5.09494600
_cell_length_c 6.77831408
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.77002356
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.75319823253801,
0.9571965421838368,
4.046774592595994
],
[
2.85601010813969,
3.8745183501916807,
6.0117691933384805
],
[
5.240663663393969,
3.4887059160354954,
3.8325661627439906
],
[
1.3685446772837315,
1.3430089763400217,
6.2259776231904835
],
[
... | [
[
4.634699535730029,
0,
2.116136798564324
],
[
1.9745088049476716,
4.831714892375517,
1.8089484240235993
],
[
0,
0,
6.133458563346551
]
] | [
60,
60,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.468765 | 0 | 0 | 12 | 12 | [
"B",
"Nd",
"Ni"
] |
mp-16321 | mp-16321 | SrCuP | # generated using pymatgen
data_SrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12973215
_cell_length_b 4.12973215
_cell_length_c 8.51533000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12973215
_cell_length_b 4.12973215
_cell_length_c 8.51533000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.257665
],
[
-1.929187624333052e-15,
2.384301998035294,
6.386497500000001
],
[
2.0648659982223165,
1.1921509990176469,
2.128832500000001
],
[
-1.929187624333052e-15,
2.384301998035294,
2.1288325000000006
],
[
2... | [
[
4.129731996444635,
0,
1.1698578631359262e-15
],
[
-2.0648659982223196,
3.576452997052941,
2.528731629416708e-16
],
[
0,
0,
8.51533
]
] | [
38,
38,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.819015 | 0 | 0 | 194 | 194 | [
"Sr",
"Cu",
"P"
] |
mp-1227031 | mp-1227031 | Cd2InCuSe4 | # generated using pymatgen
data_Cd2InCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19481414
_cell_length_b 8.19481414
_cell_length_c 7.40441196
_cell_angle_alpha 63.22380258
_cell_angle_beta 63.22380258
_cell_angle_gamma 30.18865914
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd2InCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.82416001
_cell_length_b 4.26800600
_cell_length_c 7.40441196
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.81416506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8981255040814322,
1.1508597297544714,
7.037535015585483
],
[
-0.572649829221826,
4.314099847475525,
-2.123170051796931
],
[
0.48506631946575857,
3.870251445793533,
1.7984433593991669
],
[
3.0254833701883146,
0.4864493084152712,
3.0225395655315754
],
... | [
[
4.120752999385516,
0,
-1.1114269906766463
],
[
-0.8996968002068166,
6.548947998967015,
-3.3357371371129623
],
[
0,
0,
8.19481414
]
] | [
48,
48,
49,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.731011 | 0.0149 | 0.031099 | 8 | 8 | [
"Cd",
"Cu",
"In",
"Se"
] |
mp-504611 | mp-504611 | Cs2NaFeF6 | # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98451438
_cell_length_b 10.98451438
_cell_length_c 10.98451439
_cell_angle_alpha 33.71878641
_cell_angle_beta 33.71878641
_cell_angle_gamma 33.71878794
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2NaFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37154586
_cell_length_b 6.37154586
_cell_length_c 31.05070398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1305010958860398,
0.6926934027717234,
7.254093931693345
],
[
7.736035083044797,
4.740110810273746,
7.426222900265879
],
[
2.500567132790612,
1.5321757425757228,
2.7331585766557565
],
[
6.365969046140226,
3.900628470469747,
11.947158255303469
],
[
... | [
[
6.097692675439627,
0,
1.8479012209796133
],
[
2.7688435034912104,
5.432804213045469,
1.8479012209796133
],
[
0,
0,
10.98451439
]
] | [
55,
55,
55,
55,
11,
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.933536 | 3.842 | 0 | 166 | 166 | [
"Cs",
"F",
"Fe",
"Na"
] |
mp-1206641 | mp-1206641 | KTl2GaF6 | # generated using pymatgen
data_KTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32629345
_cell_length_b 6.32629345
_cell_length_c 6.32629345
_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_KTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94673000
_cell_length_b 8.94673000
_cell_length_c 8.94673000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6524872263300665,
2.5826984859352327,
6.32629345
],
[
5.478730839495101,
3.8740477289028505,
9.489440175
],
[
1.826243613165033,
1.2913492429676159,
3.163146724999999
],
[
0,
0,
0
],
[
2.6130258865887934,
4.052718810159849,
4.5258935970... | [
[
5.478730839495101,
0,
3.1631467249999994
],
[
1.8262436131650333,
5.165396971870468,
3.1631467250000007
],
[
0,
0,
6.32629345
]
] | [
19,
81,
81,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.646122 | 4.7739 | 0 | 225 | 225 | [
"F",
"Ga",
"K",
"Tl"
] |
mp-685097 | mp-685097 | HfO2 | # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04013800
_cell_length_b 5.07445100
_cell_length_c 5.26927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04013800
_cell_length_b 5.07445100
_cell_length_c 5.26927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
1.3479143461679999,
1.230904504619,
0.17807518242000014
],
[
1.3479143461679997,
3.768130004619,
2.45656281758
],
[
3.692223653832,
1.230904504619,
2.81271318242
],
[
3.6922236538319995,
3.768130004619,
5.09120081758
],
[
0.36361067573399986,
... | [
[
5.040138,
0,
3.086194434480471e-16
],
[
-3.1072050872900428e-16,
5.074451,
3.1072050872900428e-16
],
[
0,
0,
5.269276
]
] | [
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.99119 | 4.3858 | 0.028621 | 29 | 29 | [
"Hf",
"O"
] |
mp-1223386 | mp-1223386 | KRb2Mo(OF)3 | # generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51993281
_cell_length_b 6.43501268
_cell_length_c 6.39253183
_cell_angle_alpha 61.09705929
_cell_angle_beta 59.77296847
_cell_angle_gamma 59.12997223
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KRb2Mo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91788400
_cell_length_b 9.16128800
_cell_length_c 9.27948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8614203290797093,
2.6521284699173497,
-3.0634645765108943
],
[
3.7584234212763685,
1.3682024885160795,
0.194500152544129
],
[
0.009091117923235333,
3.9997052398683297,
0.19450015424114983
],
[
0.07043136181521827,
0.10034972592006587,
0.127570716105618... | [
[
5.5962762855007675,
0,
-3.089685254581646
],
[
-1.902388321205498,
5.263005502704503,
-3.089685251187603
],
[
0,
0,
6.43501268
]
] | [
19,
37,
37,
42,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.521333 | 2.8019 | 0.048632 | 42 | 42 | [
"F",
"K",
"Mo",
"O",
"Rb"
] |
mp-639682 | mp-639682 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96581194
_cell_length_b 7.96581194
_cell_length_c 7.96581194
_cell_angle_alpha 125.94784423
_cell_angle_beta 125.94784423
_cell_angle_gamma 79.97387861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23926600
_cell_length_b 7.23926600
_cell_length_c 12.20666600
_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
],
[
4.1084884324281985,
3.6250183914776692,
0.08848597949063775
],
[
-0.3224150956995307,
1.3164043001203112,
2.656255128814725
],
[
2.339653983888504,
1.3164105267270962,
1.298340465088354
],
[
3.415816961917149,
6.195386578875336,
... | [
[
6.448736709959881,
0,
-3.2894934413218615
],
[
-1.677966954077598,
6.226606785296815,
-3.2894934408207828
],
[
0,
0,
7.96581194
]
] | [
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.238071 | 5.6453 | 0.029108 | 119 | 119 | [
"O",
"Si"
] |
mp-863723 | mp-863723 | Ho2MgGe2 | # generated using pymatgen
data_Ho2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26264200
_cell_length_b 7.26264200
_cell_length_c 4.25696100
_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_Ho2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26264200
_cell_length_b 7.26264200
_cell_length_c 4.25696100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1284804999999998,
4.918885749612,
1.2875647496120004
],
[
2.1284805,
2.343756250388,
5.975077250388
],
[
2.1284805,
1.287564749612,
2.3437562503880005
],
[
2.1284804999999998,
5.975077250387999,
4.918885749612
],
[
-2.223542819663282e-16,
3... | [
[
4.256961,
0,
2.606636831372558e-16
],
[
-4.447085639326565e-16,
7.262642,
4.447085639326565e-16
],
[
0,
0,
7.262642
]
] | [
67,
67,
67,
67,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.767714 | 0 | 0 | 127 | 127 | [
"Ho",
"Mg",
"Ge"
] |
mp-15653 | mp-15653 | CeSi2Ni | # generated using pymatgen
data_CeSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39465356
_cell_length_b 8.39465356
_cell_length_c 4.05536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.70660033
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10339800
_cell_length_b 16.28014000
_cell_length_c 4.05536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.041524500000001,
3.5570383573087967,
5.717816749027881
],
[
1.0138415,
0.42191642863737383,
1.6739440157572398
],
[
3.0415245000000004,
0.991941491272022,
3.9355057319259563
],
[
1.0138415000000005,
2.9870132946741488,
3.456255032859165
],
[
1.... | [
[
4.055366,
0,
2.4831954956355027e-16
],
[
6.39864731331929e-16,
3.9789547859461707,
-1.002892795214879
],
[
0,
0,
8.39465356
]
] | [
58,
58,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.796585 | 0 | 0 | 63 | 63 | [
"Ce",
"Ni",
"Si"
] |
mp-26 | mp-26 | La | # generated using pymatgen
data_La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77119107
_cell_length_b 3.77119107
_cell_length_c 12.06493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998367
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77119107
_cell_length_b 3.77119107
_cell_length_c 12.06493200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
0,
0,
6.032466
],
[
1.8855960004174979,
1.088649000145352,
9.048699000000001
],
[
-1.3956213965364096e-16,
2.1772980002907043,
3.0162330000000006
]
] | [
[
3.771192000834996,
0,
1.0682917485614791e-15
],
[
-1.8855960004174996,
3.2659470004360562,
2.309188536424291e-16
],
[
0,
0,
12.064932
]
] | [
57,
57,
57,
57
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"La"
] |
mp-1183102 | mp-1183102 | Ac3Y | # generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84607005
_cell_length_b 7.84607005
_cell_length_c 6.35558400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000044
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84607005
_cell_length_b 7.84607005
_cell_length_c 6.35558400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
4.766688000000002,
5.644635581426094,
-1.930725567241086
],
[
4.766688000000001,
2.3005207432388013,
1.7666731432879052e-8
],
[
4.766688000000002,
5.644635581426095,
1.9307256539364648
],
[
1.5888960000000005,
1.1502603716194009,
5.85376064442214
],
... | [
[
6.355584,
0,
3.891672801156066e-16
],
[
2.601472595829538e-15,
6.794895953045494,
-3.9230349728189458
],
[
0,
0,
7.846070050000001
]
] | [
89,
89,
89,
89,
89,
89,
39,
39
] | [
1,
1,
1
] | 0.06082 | 0 | 0.06082 | 194 | 194 | [
"Ac",
"Y"
] |
mp-1113459 | mp-1113459 | Cs2PrAgCl6 | # generated using pymatgen
data_Cs2PrAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82951903
_cell_length_b 7.82951903
_cell_length_c 7.82951903
_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_Cs2PrAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07261200
_cell_length_b 11.07261200
_cell_length_c 11.07261200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2601874597978995,
1.598193879575892,
3.9147595150000005
],
[
6.7805623793936975,
4.794581638727674,
11.744278544999998
],
[
4.520374919595797,
3.196387759151783,
7.829519029999998
],
[
0,
0,
0
],
[
3.394860329490399,
4.788105757127634,
... | [
[
6.780562379393697,
0,
3.914759514999999
],
[
2.260187459797901,
6.392775518303566,
3.9147595149999987
],
[
0,
0,
7.82951903
]
] | [
55,
55,
59,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.192622 | 3.8493 | 0.007277 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Pr"
] |
mp-996973 | mp-996973 | CuHgO2 | # generated using pymatgen
data_CuHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85811746
_cell_length_b 3.85811746
_cell_length_c 6.37559395
_cell_angle_alpha 62.92307107
_cell_angle_beta 62.92307107
_cell_angle_gamma 45.80209880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10802800
_cell_length_b 3.00270200
_cell_length_c 6.37559395
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.61272622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6910400662434887,
1.7723146073359033,
3.198734832384212
],
[
1.4493940882130723,
3.9353289678876264e-16,
6.1482948824008306
],
[
1.8272118233687895,
1.4999736555142391,
4.749734198861207
],
[
2.453656485544332,
2.0446555591575675,
2.4308359751690816
... | [
[
2.8987881764261445,
0,
0.7831005092618624
],
[
1.3820801324869774,
3.5446292146718066,
0.640725036998525
],
[
0,
0,
5.7567446277698995
]
] | [
29,
80,
8,
8
] | [
1,
1,
1
] | -0.747384 | 0 | 0.04304 | 12 | 12 | [
"Cu",
"Hg",
"O"
] |
mp-1186613 | mp-1186613 | PmLuMg2 | # generated using pymatgen
data_PmLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36960202
_cell_length_b 5.36960202
_cell_length_c 5.36960202
_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_PmLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59376400
_cell_length_b 7.59376400
_cell_length_c 7.59376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.100141171688158,
2.1921308451363077,
5.369602019999999
],
[
4.6502117575322375,
3.2881962677044605,
8.05440303
],
[
1.5500705858440798,
1.0960654225681548,
2.6848010100000015
]
] | [
[
4.650211757532238,
0,
2.6848010099999997
],
[
1.5500705858440786,
4.384261690272613,
2.6848010099999997
],
[
0,
0,
5.36960202
]
] | [
61,
71,
12,
12
] | [
1,
1,
1
] | -0.078522 | 0 | 0.007155 | 225 | 225 | [
"Lu",
"Mg",
"Pm"
] |
mp-978547 | mp-978547 | SmLuIn2 | # generated using pymatgen
data_SmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32950058
_cell_length_b 5.32950058
_cell_length_c 5.32950058
_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_SmLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53705200
_cell_length_b 7.53705200
_cell_length_c 7.53705200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0769885945092676,
2.1757595008111656,
5.3295005799999995
],
[
4.615482891763902,
3.263639251216749,
7.994250869999999
],
[
1.5384942972546338,
1.0878797504055828,
2.66475029
]
] | [
[
4.615482891763901,
0,
2.6647502899999997
],
[
1.538494297254635,
4.351519001622333,
2.6647502899999997
],
[
0,
0,
5.32950058
]
] | [
62,
71,
49,
49
] | [
1,
1,
1
] | -0.433248 | 0 | 0.007357 | 225 | 225 | [
"Sm",
"Lu",
"In"
] |
mp-8202 | mp-8202 | CsRb2PdF5 | # generated using pymatgen
data_CsRb2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74087000
_cell_length_b 7.74087000
_cell_length_c 6.54181100
_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_CsRb2PdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74087000
_cell_length_b 7.74087000
_cell_length_c 6.54181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.3699579170289424e-16,
3.870435,
3.8704350000000005
],
[
0,
0,
0
],
[
3.2709055,
1.3788734322299998,
2.4915615677700003
],
[
3.270905499999999,
5.24930843223,
1.3788734322300005
],
[
3.2709054999999996,
6.36199656777,
5.24930843223
],... | [
[
6.541811,
0,
4.005703950888473e-16
],
[
-4.739915834057886e-16,
7.74087,
4.739915834057886e-16
],
[
0,
0,
7.74087
]
] | [
55,
55,
37,
37,
37,
37,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.516853 | 2.2437 | 0 | 127 | 127 | [
"Cs",
"F",
"Pd",
"Rb"
] |
mp-1205750 | mp-1205750 | YMgAu | # generated using pymatgen
data_YMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73075369
_cell_length_b 7.73075369
_cell_length_c 3.99100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73075369
_cell_length_b 7.73075369
_cell_length_c 3.99100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0540957206248318e-15,
2.7532370541509885,
1.5895819858508955
],
[
3.9910000000000028,
6.695029263369423,
0.6862123132228632
],
[
1.509142226988781e-15,
3.9417922092184354,
5.454958776293648
],
[
1.995500000000002,
5.024117334963999,
2.900675188291293
... | [
[
3.991,
0,
2.4437826876985435e-16
],
[
2.5632379476136123e-15,
6.695029263369423,
-3.865377152316297
],
[
0,
0,
7.73075369
]
] | [
39,
39,
39,
12,
12,
12,
79,
79,
79
] | [
1,
1,
1
] | -0.69537 | 0 | 0 | 189 | 189 | [
"Au",
"Mg",
"Y"
] |
mp-865195 | mp-865195 | TmGaRh2 | # generated using pymatgen
data_TmGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53441274
_cell_length_b 4.53441274
_cell_length_c 4.53441274
_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_TmGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41262799
_cell_length_b 6.41262799
_cell_length_c 6.41262799
_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
],
[
2.61794441605587,
1.8511662493625594,
4.5344127400000005
],
[
3.926916624083803,
2.77674937404384,
6.801619109999999
],
[
1.3089722080279356,
0.9255831246812791,
2.2672063700000007
]
] | [
[
3.9269166240838023,
0,
2.2672063700000002
],
[
1.3089722080279342,
3.7023324987251214,
2.2672063700000002
],
[
0,
0,
4.534412739999999
]
] | [
69,
31,
45,
45
] | [
1,
1,
1
] | -0.883436 | 0 | 0 | 225 | 225 | [
"Tm",
"Ga",
"Rh"
] |
mp-1540016 | mp-1540016 | Ca(AgO2)2 | # generated using pymatgen
data_Ca(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66125153
_cell_length_b 6.66125153
_cell_length_c 6.66125153
_cell_angle_alpha 125.92934270
_cell_angle_beta 125.92934270
_cell_angle_gamma 80.00430120
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05560800
_cell_length_b 6.05560800
_cell_length_c 10.20530800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6942638188407235,
1.3019482262140678,
0.5781108610070859
],
[
0,
0,
0
],
[
1.1448244636959695,
3.2548705655351706,
2.2434237435894056
],
[
1.8471319094203618,
0.6509741131070336,
3.619681195503543
],
[
3.8417694914979164,
3.25487056553517,
... | [
[
5.393890055603893,
0,
-2.7525149040477945
],
[
-1.4046148914487844,
5.207792904856273,
-2.752514903828276
],
[
0,
0,
6.661251530000001
]
] | [
20,
20,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.346437 | 0.9721 | 0 | 88 | 88 | [
"Ag",
"Ca",
"O"
] |
mp-1223363 | mp-1223363 | KSO2F | # generated using pymatgen
data_KSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87897900
_cell_length_b 4.71828200
_cell_length_c 7.19136108
_cell_angle_alpha 72.93450831
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71828200
_cell_length_b 5.87897900
_cell_length_c 7.19136108
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.06549169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5554311890669243,
1.4743773854520001,
4.635131222935086
],
[
2.9551045577256083,
4.413866885452,
1.1715810537827511
],
[
4.258410330154072,
4.26937333959,
4.71708872345142
],
[
0.2521254166384622,
1.3298838395900001,
1.0896235532664171
],
[
0.7... | [
[
4.5105357467925336,
0,
-1.3846488032821627
],
[
-3.599836407302254e-16,
5.878979,
3.599836407302254e-16
],
[
0,
0,
7.19136108
]
] | [
19,
19,
16,
16,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.28074 | 4.1544 | 0.010455 | 4 | 4 | [
"F",
"K",
"O",
"S"
] |
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