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-1188413 | mp-1188413 | Zr3Rh | # generated using pymatgen
data_Zr3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13316288
_cell_length_b 8.13316288
_cell_length_c 8.13316288
_cell_angle_alpha 97.17847498
_cell_angle_beta 97.17847498
_cell_angle_gamma 138.59722079
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75940599
_cell_length_b 10.75940599
_cell_length_c 5.75010600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.644107089505529,
2.979107504943047e-16,
8.323373560153936
],
[
3.609242659784674,
2.9445336945770267e-16,
2.92869906006585
],
[
3.941604676817515,
6.1442983643450475,
1.4895175403997951
],
[
1.2521781602815607,
1.4637505758485467,
0.4731934037968674
... | [
[
5.378853035270436,
0,
2.0326482740366707
],
[
2.6894265158484076,
7.608048940193593,
1.0163241363431068
],
[
0,
0,
8.13316288
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.416922 | 0 | 0 | 121 | 121 | [
"Rh",
"Zr"
] |
mp-1188663 | mp-1188663 | Pd5Pb3 | # generated using pymatgen
data_Pd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36513974
_cell_length_b 7.36513974
_cell_length_c 7.45986698
_cell_angle_alpha 63.99181866
_cell_angle_beta 63.99181866
_cell_angle_gamma 64.21409134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47737999
_cell_length_b 7.82918400
_cell_length_c 7.45986698
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.17638226
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4877821913574507,
3.937863427941903,
4.699118428748241
],
[
4.405503433733803,
6.077684341011725,
9.219968477484933
],
[
6.734278931528346,
1.308481703030687,
8.140627630717876
],
[
5.336723366523422,
0.2835316215283835,
5.778459275515299
],
[
... | [
[
6.619282655685988,
0,
3.229609963116587
],
[
1.989164466865849,
6.313329359349443,
3.229609963116587
],
[
0,
0,
7.45986698
]
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.267405 | 0 | 0.013177 | 5 | 5 | [
"Pb",
"Pd"
] |
mp-23597 | mp-23597 | Sr4Mn3(ClO4)2 | # generated using pymatgen
data_Sr4Mn3(ClO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91953792
_cell_length_b 3.91953769
_cell_length_c 16.67171115
_cell_angle_alpha 96.75076295
_cell_angle_beta 96.75076133
_cell_angle_gamma 89.99999481
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr4Mn3(ClO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91953780
_cell_length_b 3.91953780
_cell_length_c 32.87945001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.602152091486703,
2.6388761520674398,
5.31126791122991
],
[
1.2356718214899156,
1.253112877634452,
10.438954560490338
],
[
2.1379904120415967,
2.1681565883202425,
1.3899803990637845
],
[
1.6998336100133264,
1.723824657419158,
14.36022632243345
],
[
... | [
[
3.8923631743237075,
0,
-0.4607435539421111
],
[
-0.054539152268784245,
3.8919812457394007,
-0.46074393105119593
],
[
0,
0,
16.671710878201417
]
] | [
38,
38,
38,
38,
25,
25,
25,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.617909 | 0 | 0 | 139 | 139 | [
"Cl",
"Mn",
"O",
"Sr"
] |
mp-1100765 | mp-1100765 | Pm2GaAg | # generated using pymatgen
data_Pm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25722861
_cell_length_b 5.25722861
_cell_length_c 5.25722861
_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_Pm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43484400
_cell_length_b 7.43484400
_cell_length_c 7.43484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.552893529762353,
3.2193818889153167,
7.885842915000001
],
[
1.5176311765874506,
1.0731272963051046,
2.628614305
],
[
0,
0,
0
],
[
3.035262353174902,
2.146254592610211,
5.25722861
]
] | [
[
4.552893529762354,
0,
2.628614305
],
[
1.5176311765874502,
4.292509185220422,
2.6286143050000006
],
[
0,
0,
5.25722861
]
] | [
61,
61,
31,
47
] | [
1,
1,
1
] | -0.420535 | 0 | 0 | 225 | 225 | [
"Ag",
"Ga",
"Pm"
] |
mvc-5044 | mvc-5044 | Ca2AgWO6 | # generated using pymatgen
data_Ca2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92318500
_cell_length_b 5.62703300
_cell_length_c 9.66649429
_cell_angle_alpha 54.91358258
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62703300
_cell_length_b 5.92318500
_cell_length_c 9.66649429
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08641742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.522482071171764,
5.54458686117,
1.963730981666167
],
[
2.9177310266322665,
2.58299436117,
1.916047833058488
],
[
0.10432666069758921,
0.3785981388300002,
5.896303073830117
],
[
2.709077705237087,
3.34019063883,
5.943986222437795
],
[
2.81340436... | [
[
5.626808731869354,
0,
-0.05023821302348633
],
[
-3.626904775503808e-16,
5.923185,
3.626904775503808e-16
],
[
0,
0,
7.91027226851977
]
] | [
20,
20,
20,
20,
47,
47,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.376803 | 0 | 0.070577 | 14 | 14 | [
"Ag",
"Ca",
"O",
"W"
] |
mp-1220866 | mp-1220866 | NaSn2Pd3 | # generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5888603619050006,
0,
2.1975431773968852e-16
],
[
2.1624199127700017,
3.3587237315630967,
3.08345351218385e-7
],
[
2.162419912770001,
1.6793618657815488,
2.9087403841726758
],
[
0.002740199397000461,
2.5190427986723227,
1.4543703462590132
],
[
0... | [
[
4.328909,
0,
2.650692275325085e-16
],
[
1.9288656820508393e-15,
5.0380855973446454,
-2.9087397674819733
],
[
0,
0,
5.81748046
]
] | [
11,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | -0.480885 | 0 | 0 | 183 | 183 | [
"Na",
"Pd",
"Sn"
] |
mp-3407 | mp-3407 | TlCr5Se8 | # generated using pymatgen
data_TlCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69331039
_cell_length_b 9.69331039
_cell_length_c 9.08444896
_cell_angle_alpha 74.93247831
_cell_angle_beta 74.93247831
_cell_angle_gamma 21.88807331
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.03403799
_cell_length_b 3.68055200
_cell_length_c 9.08444896
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.35343998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.5784825963084212,
4.380116501757195,
8.16314990650786
],
[
0.35308538079543367,
4.160760267349195,
1.8259871220438602
],
[
0.357539190078576,
7.300138688119636,
1.8490200733848017
],
[
2.7994260025382665,
1.4600943153947539,
... | [
[
3.6136141193766744,
0,
-0.6987531850496927
],
[
-0.4566489267598318,
8.76023300351439,
-2.361567781934585
],
[
0,
0,
9.69331039
]
] | [
81,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.80401 | 0 | 0 | 12 | 12 | [
"Cr",
"Se",
"Tl"
] |
mp-1225603 | mp-1225603 | Gd2Fe17C | # generated using pymatgen
data_Gd2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37140720
_cell_length_b 6.32294927
_cell_length_c 6.37140720
_cell_angle_alpha 83.31189030
_cell_angle_beta 83.39731488
_cell_angle_gamma 83.31189030
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51447041
_cell_length_b 8.47668400
_cell_length_c 6.32294927
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.97375957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4370641745795734,
2.1570794929456607,
2.693694587374567
],
[
4.504076771032114,
4.137434218917065,
5.1467205400389355
],
[
0.6806319089307965,
0.6109266173322603,
0.7617816293417923
],
[
6.260509036680891,
5.683587094530465,
7.07863349807171
],
[
... | [
[
6.279920590020725,
0,
0.7363999280467688
],
[
0.6612203555909621,
6.294513711862726,
0.7326079993667326
],
[
0,
0,
6.3714072
]
] | [
64,
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.016753 | 0 | 0.021688 | 12 | 12 | [
"C",
"Fe",
"Gd"
] |
mp-839 | mp-839 | V3Au | # generated using pymatgen
data_V3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88109100
_cell_length_b 4.88109100
_cell_length_c 4.88109100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88109100
_cell_length_b 4.88109100
_cell_length_c 4.88109100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
2.4405455,
1.22027275,
2.2416046760613575e-16
],
[
2.4405454999999994,
3.6608182499999997,
3.7360077934355956e-16
],
[
1.22027275,
0,
2.4405455
],
[
3.6608182499999997,
0,
2.4405455000000003
],
[
-1.4944031173742383e-16,
2.4405455,
1.2202... | [
[
4.881091,
0,
2.9888062347484766e-16
],
[
-2.9888062347484766e-16,
4.881091,
2.9888062347484766e-16
],
[
0,
0,
4.881091
]
] | [
23,
23,
23,
23,
23,
23,
79,
79
] | [
1,
1,
1
] | -0.03616 | 0 | 0 | 223 | 223 | [
"V",
"Au"
] |
mp-1224346 | mp-1224346 | Hf3ScSi4 | # generated using pymatgen
data_Hf3ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73222100
_cell_length_b 5.27001700
_cell_length_c 7.05825450
_cell_angle_alpha 89.73323178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27001700
_cell_length_b 3.73222100
_cell_length_c 7.05825450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26676822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8346231142827064e-16,
4.629290855545095,
5.819204305181415
],
[
1.8661104999999998,
1.9723351839034495,
4.816158046424544
],
[
1.8661105,
0.6521417250106882,
1.2422258927811776
],
[
-2.0169442385641654e-16,
3.2939199122039766,
2.2937622758660132
],
... | [
[
3.732221,
0,
2.285326250680267e-16
],
[
-3.22691974805358e-16,
5.2699598779015915,
0.024537025012140428
],
[
0,
0,
7.0582545
]
] | [
72,
72,
72,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.779392 | 0 | 0.00779 | 6 | 6 | [
"Hf",
"Sc",
"Si"
] |
mp-1079882 | mp-1079882 | Ba3SrO4 | # generated using pymatgen
data_Ba3SrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53246800
_cell_length_b 5.53246800
_cell_length_c 5.53246800
_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_Ba3SrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53246800
_cell_length_b 5.53246800
_cell_length_c 5.53246800
_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,
2.766234
],
[
-1.6938298068962897e-16,
2.766234,
1.6938298068962897e-16
],
[
2.766234,
0,
1.6938298068962897e-16
],
[
2.766234,
2.766234,
2.7662340000000003
],
[
0,
0,
0
],
[
2.766234,
2.766234,
3.3876596137925793e-1... | [
[
5.532468,
0,
3.3876596137925793e-16
],
[
-3.3876596137925793e-16,
5.532468,
3.3876596137925793e-16
],
[
0,
0,
5.532468
]
] | [
56,
56,
56,
38,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.850212 | 2.1745 | 0.036794 | 221 | 221 | [
"Ba",
"O",
"Sr"
] |
mp-1029357 | mp-1029357 | NaZnN | # generated using pymatgen
data_NaZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45036857
_cell_length_b 3.45036857
_cell_length_c 8.68722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45036857
_cell_length_b 3.45036857
_cell_length_c 8.68722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.678379496115857e-16,
1.9920713325949475,
2.07549847908
],
[
1.7251839994661347,
0.9960356662974738,
6.419108479080001
],
[
0,
0,
4.074966408720002
],
[
0,
0,
8.41857640872
],
[
1.7251839994661347,
0.9960356662974738,
3.886401611400001
... | [
[
3.45036799893227,
0,
9.7740970545753e-16
],
[
-1.725183999466137,
2.988106998892421,
2.1127414125645653e-16
],
[
0,
0,
8.68722
]
] | [
11,
11,
30,
30,
7,
7
] | [
1,
1,
1
] | -0.110187 | 0 | 0.074235 | 186 | 186 | [
"Na",
"Zn",
"N"
] |
mp-1228033 | mp-1228033 | BaFeCuF7 | # generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40455503
_cell_length_b 7.40455503
_cell_length_c 5.75291662
_cell_angle_alpha 69.60620106
_cell_angle_beta 69.60620106
_cell_angle_gamma 86.17204142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81552200
_cell_length_b 10.11603800
_cell_length_c 5.75291662
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.49890570
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.5093229032670354,
2.1925569400967437,
6.219665373762555
],
[
7.1466763294499005,
4.73032709519981,
4.69039793906575
],
[
3.0875811294297235,
6.353305782284476,
5.910395740119333
],
[
5.431055958636466,
2.0762875000557863,
2.494243486368747
],
[
... | [
[
5.392322135476592,
0,
2.0047223308781175
],
[
2.5690368993464627,
6.926984810304253,
0.4943339356232585
],
[
0,
0,
7.40455503
]
] | [
56,
56,
26,
26,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.870929 | 0.37 | 0.015067 | 5 | 5 | [
"Ba",
"Cu",
"F",
"Fe"
] |
mp-1205546 | mp-1205546 | Ho2Co2I | # generated using pymatgen
data_Ho2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93782123
_cell_length_b 3.93782123
_cell_length_c 16.94721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998709
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93782123
_cell_length_b 3.93782123
_cell_length_c 16.94721300
_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,
15.211665863883002
],
[
0,
0,
1.7355471361169978
],
[
0,
0,
6.738059363883001
],
[
0,
0,
10.209153636117
],
[
1.9689109992025362,
1.1367509996407397,
8.448897463446
],
[
5.204051264582687e-16,
2.27350199928148,
8.498... | [
[
3.937821998405072,
0,
1.1154941851988917e-15
],
[
-1.9689109992025358,
3.410252998922219,
2.411220082466997e-16
],
[
0,
0,
16.947213
]
] | [
67,
67,
67,
67,
27,
27,
27,
27,
53,
53
] | [
1,
1,
1
] | -0.672604 | 0 | 0 | 194 | 194 | [
"Co",
"Ho",
"I"
] |
mp-1187789 | mp-1187789 | Y3Er | # generated using pymatgen
data_Y3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26111967
_cell_length_b 7.26111967
_cell_length_c 5.66970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26111967
_cell_length_b 7.26111967
_cell_length_c 5.66970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.252279500000002,
5.2349398935395595,
-1.8060694612994095
],
[
4.252279500000001,
2.1067424930756764,
-0.00000374086861048135
],
[
4.252279500000002,
5.2349398935395595,
1.8060616519781312
],
[
1.417426500000001,
1.0533743906949806,
5.436628967044054
... | [
[
5.669706,
0,
3.4716936525032716e-16
],
[
2.4075243237635585e-15,
6.2883142842345405,
-3.630560164255358
],
[
0,
0,
7.261119670000001
]
] | [
39,
39,
39,
39,
39,
39,
68,
68
] | [
1,
1,
1
] | 0.007115 | 0 | 0.007115 | 194 | 194 | [
"Er",
"Y"
] |
mp-1217126 | mp-1217126 | Ti4Fe2P3 | # generated using pymatgen
data_Ti4Fe2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21062410
_cell_length_b 6.21062410
_cell_length_c 3.46562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.05591232
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4Fe2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39222000
_cell_length_b 10.65020800
_cell_length_c 3.46562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7328119999999998,
2.2419956319312653,
1.3456384437650417
],
[
1.7328119999999996,
5.4427434704862145,
0.6885563384437752
],
[
1.7328119999999998,
3.1675451056305843,
4.479310697029975
],
[
-2.5447542985890087e-16,
4.1558991545329915,
2.4943570768391554... | [
[
3.465624,
0,
2.1220826693241235e-16
],
[
-3.3560267909184788e-16,
5.480807679822583,
-2.921061260620635
],
[
0,
0,
6.2106241
]
] | [
22,
22,
22,
22,
26,
26,
15,
15,
15
] | [
1,
1,
1
] | -1.021984 | 0 | 0.044633 | 38 | 38 | [
"Fe",
"P",
"Ti"
] |
mp-862379 | mp-862379 | Sc2TcAg | # generated using pymatgen
data_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70118529
_cell_length_b 4.70118529
_cell_length_c 4.70118529
_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_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64848000
_cell_length_b 6.64848000
_cell_length_c 6.64848000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.071345889037713,
2.8788762866945397,
7.051777935
],
[
1.357115296345904,
0.9596254288981798,
2.350592644999999
],
[
0,
0,
0
],
[
2.714230592691808,
1.9192508577963605,
4.70118529
]
] | [
[
4.071345889037713,
0,
2.3505926450000003
],
[
1.3571152963459032,
3.8385017155927192,
2.350592645
],
[
0,
0,
4.701185289999999
]
] | [
21,
21,
43,
47
] | [
1,
1,
1
] | -0.243528 | 0 | 0.014367 | 225 | 225 | [
"Sc",
"Tc",
"Ag"
] |
mp-1216032 | mp-1216032 | YEr(FeO3)2 | # generated using pymatgen
data_YEr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32270400
_cell_length_b 5.63606300
_cell_length_c 7.70835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YEr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32270400
_cell_length_b 5.63606300
_cell_length_c 7.70835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.883290479984,
0.38530944699499997,
2.6137636187077287e-16
],
[
1.4394135200159996,
3.203340946995,
2.842867198626048e-16
],
[
4.0956716922880005,
5.242660166537,
3.8541780000000005
],
[
1.2270323077119998,
2.424628666537,
3.8541780000000005
],
[
... | [
[
5.322704,
0,
3.2592162082044067e-16
],
[
-3.4510932563714143e-16,
5.636063,
3.4510932563714143e-16
],
[
0,
0,
7.708356
]
] | [
39,
39,
68,
68,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.84523 | 1.5885 | 0.015322 | 26 | 26 | [
"Er",
"Fe",
"O",
"Y"
] |
mp-1183460 | mp-1183460 | Ca2InPb | # generated using pymatgen
data_Ca2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51292832
_cell_length_b 5.51292832
_cell_length_c 5.51292832
_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_Ca2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79645800
_cell_length_b 7.79645800
_cell_length_c 7.79645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5914453247875555,
1.125321781044908,
2.75646416
],
[
4.774335974362667,
3.375965343134724,
8.26939248
],
[
3.182890649575111,
2.250643562089816,
5.51292832
],
[
0,
0,
0
]
] | [
[
4.774335974362668,
0,
2.7564641599999997
],
[
1.5914453247875544,
4.501287124179632,
2.75646416
],
[
0,
0,
5.512928319999999
]
] | [
20,
20,
49,
82
] | [
1,
1,
1
] | -0.490927 | 0 | 0.005179 | 225 | 225 | [
"Ca",
"In",
"Pb"
] |
mp-1209743 | mp-1209743 | Pr3RuBr3 | # generated using pymatgen
data_Pr3RuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25319600
_cell_length_b 9.11687200
_cell_length_c 12.25858036
_cell_angle_alpha 87.09211253
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr3RuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11687200
_cell_length_b 4.25319600
_cell_length_c 12.25858036
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.90788747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1898969999999998,
6.1944313710436845,
4.327673092037099
],
[
1.0632989999999998,
2.9107015893937622,
7.468404471063632
],
[
3.189897,
0.9315916788471578,
4.697399330414331
],
[
1.0632989999999996,
8.173541281590289,
7.0986782326864
],
[
3.18989... | [
[
4.253196,
0,
2.604331433773163e-16
],
[
-5.575285967905391e-16,
9.105132960437446,
-0.4625027968992684
],
[
0,
0,
12.25858036
]
] | [
59,
59,
59,
59,
59,
59,
44,
44,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.48369 | 0.1918 | 0 | 11 | 11 | [
"Br",
"Pr",
"Ru"
] |
mp-371 | mp-371 | La3Tl | # generated using pymatgen
data_La3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08007700
_cell_length_b 5.08007700
_cell_length_c 5.08007700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08007700
_cell_length_b 5.08007700
_cell_length_c 5.08007700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.5553250093680223e-16,
2.5400385,
2.5400385
],
[
2.5400385,
2.5400385,
3.1106500187360446e-16
],
[
2.5400385,
0,
2.5400385
],
[
0,
0,
0
]
] | [
[
5.080077,
0,
3.1106500187360446e-16
],
[
-3.1106500187360446e-16,
5.080077,
3.1106500187360446e-16
],
[
0,
0,
5.080077
]
] | [
57,
57,
57,
81
] | [
1,
1,
1
] | -0.240255 | 0 | 0 | 221 | 221 | [
"La",
"Tl"
] |
mp-2358 | mp-2358 | SmAl2 | # generated using pymatgen
data_SmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64137992
_cell_length_b 5.64137992
_cell_length_c 5.64137992
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97811599
_cell_length_b 7.97811599
_cell_length_c 7.97811599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.6285261077064759,
1.1515418540985838,
2.8206899600000015
],
[
3.2570522154129504,
2.3030837081971653,
5.64137992
],
[
5.699841376972663,
4.030396489345039,
9.87241486
],
[
4.885578323119426,
1.727312781147874,
8.46206988
],
[
5.699841376972663,... | [
[
4.885578323119425,
0,
2.8206899599999997
],
[
1.6285261077064763,
4.606167416394329,
2.8206899599999997
],
[
0,
0,
5.64137992
]
] | [
62,
62,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.514588 | 0 | 0 | 227 | 227 | [
"Sm",
"Al"
] |
mp-7879 | mp-7879 | Sr(AgGe)2 | # generated using pymatgen
data_Sr(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32684033
_cell_length_b 6.32684033
_cell_length_c 6.32684033
_cell_angle_alpha 138.27522140
_cell_angle_beta 138.27522140
_cell_angle_gamma 60.48174473
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50628800
_cell_length_b 4.50628800
_cell_length_c 10.93171401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.005234840067915,
1.041548854628561,
1.5586197824779877
],
[
0.5940069956116183,
3.1246465638856833,
1.5586197823228436
],
[
2.2092182379819336,
2.5572149140794616,
-0.5300546464913544
],
[
1.3900235976976,
1.6089805044347825,
... | [
[
4.210848762296063,
0,
-1.60480038244444
],
[
-0.6116069266165298,
4.166195418514244,
-1.6048003827547281
],
[
0,
0,
6.32684033
]
] | [
38,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.340889 | 0 | 0 | 139 | 139 | [
"Sr",
"Ag",
"Ge"
] |
mp-635469 | mp-635469 | CeCuSO | # generated using pymatgen
data_CeCuSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90974200
_cell_length_b 3.90974200
_cell_length_c 8.52197300
_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_CeCuSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90974200
_cell_length_b 3.90974200
_cell_length_c 8.52197300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.954871,
0,
7.248389701069
],
[
-1.1970132564479929e-16,
1.954871,
1.2735832989309999
],
[
1.9548709999999998,
1.954871,
4.2609865
],
[
0,
0,
4.2609865
],
[
1.954871,
0,
2.849100101252
],
[
-1.1970132564479929e-16,
1.954871,
... | [
[
3.909742,
0,
2.3940265128959857e-16
],
[
-2.3940265128959857e-16,
3.909742,
2.3940265128959857e-16
],
[
0,
0,
8.521973
]
] | [
58,
58,
29,
29,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.251284 | 0 | 0.065504 | 129 | 129 | [
"Ce",
"Cu",
"O",
"S"
] |
mp-30373 | mp-30373 | RbAu | # generated using pymatgen
data_RbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20203100
_cell_length_b 4.20203100
_cell_length_c 4.20203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_RbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20203100
_cell_length_b 4.20203100
_cell_length_c 4.20203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
2.1010155,
2.1010155,
2.1010155000000004
],
[
0,
0,
0
]
] | [
[
4.202031,
0,
2.5730019070339756e-16
],
[
-2.5730019070339756e-16,
4.202031,
2.5730019070339756e-16
],
[
0,
0,
4.202031
]
] | [
37,
79
] | [
1,
1,
1
] | -0.273806 | 0.7183 | 0 | 221 | 221 | [
"Au",
"Rb"
] |
mp-20806 | mp-20806 | Gd(CuGe)2 | # generated using pymatgen
data_Gd(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90122139
_cell_length_b 5.90122139
_cell_length_c 4.10924722
_cell_angle_alpha 70.09712416
_cell_angle_beta 70.09712416
_cell_angle_gamma 40.68779664
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06624001
_cell_length_b 4.10316800
_cell_length_c 4.10924722
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.28911891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.767147418521595,
0.8790119926663907,
1.5617724352384812
],
[
0.5613898946537805,
2.949821003088371,
1.514067985431311
],
[
1.254498512449056,
1.5163595331397288,
3.383381235677055
],
[
2.0740388007263197,
2.3124734626150327,
... | [
[
3.8472240671926907,
0,
-1.4264833115638038
],
[
-0.5186867540173145,
3.8288329957547615,
-1.3988976577664034
],
[
0,
0,
5.90122139
]
] | [
64,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.474182 | 0 | 0 | 12 | 12 | [
"Cu",
"Gd",
"Ge"
] |
mp-30558 | mp-30558 | HoCo3 | # generated using pymatgen
data_HoCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59151391
_cell_length_b 8.59151391
_cell_length_c 8.59151368
_cell_angle_alpha 33.52486956
_cell_angle_beta 33.52486956
_cell_angle_gamma 33.52487412
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95565564
_cell_length_b 4.95565564
_cell_length_c 24.30332127
_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
],
[
5.9379247830940525,
3.635795616214267,
6.060479885536705
],
[
0.9644558396555576,
0.5905370044153326,
5.389495786832668
],
[
3.4511903113748055,
2.1131663103148,
5.724987836184686
],
[
4.590656011720179,
2.8108619783261957,
1... | [
[
4.745083563315065,
0,
1.4292309961846863
],
[
2.1572970594345455,
4.2263326206295995,
1.4292309961846863
],
[
0,
0,
8.59151368
]
] | [
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.191448 | 0 | 0 | 166 | 166 | [
"Co",
"Ho"
] |
mp-1102155 | mp-1102155 | ErAlAu | # generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_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_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.10026825,
0.08397275692,
2.4332071792839995
],
[
1.1002682499999998,
3.6664282569199997,
1.4870588207160003
],
[
3.3008047499999997,
7.08093824308,
5.407324820716001
],
[
3.30080475,
3.49848274308,
6.353473179284
],
[
1.10026825,
1.18281933... | [
[
4.401073,
0,
2.6948799811319197e-16
],
[
-4.387242661162831e-16,
7.164911,
4.387242661162831e-16
],
[
0,
0,
7.840532
]
] | [
68,
68,
68,
68,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.793785 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Er"
] |
mp-1184708 | mp-1184708 | GeBr2 | # generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_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
],
[
2.065024,
3.377397,
3.3773970000000006
],
[
-1.230503503823063e-16,
2.009564724588,
2.009564724588
],
[
4.130048,
4.745229275412,
4.745229275412001
],
[
2.065024,
1.3678322754120003,
5.386961724588001
],
[
2.065023999... | [
[
4.130048,
0,
2.528925031762464e-16
],
[
-4.1361184254998735e-16,
6.754794,
4.1361184254998735e-16
],
[
0,
0,
6.754794
]
] | [
32,
32,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.895299 | 1.5269 | 0.032695 | 136 | 136 | [
"Br",
"Ge"
] |
mp-552028 | mp-552028 | Nd2Ti2S2O5 | # generated using pymatgen
data_Nd2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01295884
_cell_length_b 12.01295884
_cell_length_c 12.01295884
_cell_angle_alpha 161.47081040
_cell_angle_beta 161.47081040
_cell_angle_gamma 26.32102797
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Nd2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86802800
_cell_length_b 3.86802800
_cell_length_c 23.39490199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2422407087831258,
1.275746870810323,
7.615416412767732
],
[
2.4737496374463412,
2.5404725000775223,
3.152084019158142
],
[
0.28771426854716264,
0.2954746010103623,
1.7637998395881327
],
[
3.4282760776823045,
3.520744769877483,
9.003700592337742
],
... | [
[
3.8175710774940366,
0,
-0.6227292040309985
],
[
-0.10158073126456933,
3.8162193708878456,
-0.622729204043126
],
[
0,
0,
12.01295884
]
] | [
60,
60,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.275258 | 0.8242 | 0 | 139 | 139 | [
"Nd",
"Ti",
"S",
"O"
] |
mp-1069771 | mp-1069771 | Rb2PdSe2 | # generated using pymatgen
data_Rb2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70870679
_cell_length_b 6.70870679
_cell_length_c 6.70870679
_cell_angle_alpha 146.43250021
_cell_angle_beta 109.86046369
_cell_angle_gamma 80.03970715
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87441600
_cell_length_b 7.70929000
_cell_length_c 10.27534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1265134203522529,
1.891971705674896,
2.9736861983462566
],
[
3.9188483862063697,
4.2746592350922805,
7.132951222052192
],
[
0,
0,
0
],
[
2.1360265854658222,
1.298606143292397,
6.3352935297667745
],
[
2.9093352210927996,
4.86802479747478,
... | [
[
3.70937143355148,
0,
1.1187774198295106
],
[
1.3359903730071425,
6.166630940767176,
2.279153210689719
],
[
0,
0,
6.708706789879219
]
] | [
37,
37,
46,
34,
34
] | [
1,
1,
1
] | -1.064571 | 1.0384 | 0 | 71 | 71 | [
"Pd",
"Rb",
"Se"
] |
mp-1103471 | mp-1103471 | LaAsS | # generated using pymatgen
data_LaAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98028600
_cell_length_b 4.04821300
_cell_length_c 17.76078700
_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_LaAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98028600
_cell_length_b 4.04821300
_cell_length_c 17.76078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9950714999999998,
3.1601119838469995,
2.6042109154490003
],
[
0.9950714999999998,
2.912207516153,
11.484604415449
],
[
2.9852145,
0.8881010161529999,
15.156576084551002
],
[
2.9852145,
1.136005483847,
6.276182584551
],
[
2.9852145,
3.235599... | [
[
3.980286,
0,
2.437222254795511e-16
],
[
-2.478815546358352e-16,
4.048213,
2.478815546358352e-16
],
[
0,
0,
17.760787
]
] | [
57,
57,
57,
57,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.82576 | 0.233 | 0 | 62 | 62 | [
"As",
"La",
"S"
] |
mp-755831 | mp-755831 | BrClO | # generated using pymatgen
data_BrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27490670
_cell_length_b 9.27490670
_cell_length_c 9.27490734
_cell_angle_alpha 114.85015621
_cell_angle_beta 114.85015621
_cell_angle_gamma 114.85016031
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.63170809
_cell_length_b 15.63170809
_cell_length_c 6.41593239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.4934583694494281,
5.295592858278403,
1.8060204060210263
],
[
0.004445647307006027,
4.071168972654516,
5.405271138784853
],
[
2.119415101401901,
1.224423885623887,
5.055431013452956
],
[
1.0021054786296908,
6.591430202707372,
-1.157682906668638
],
... | [
[
6.2430388422765475,
0,
-1.4794101531426564
],
[
-3.121518262244955,
7.815854088331259,
-3.8977484400730296
],
[
0,
0,
9.274906700000003
]
] | [
35,
35,
35,
35,
35,
35,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.263305 | 1.3811 | 0.060445 | 148 | 148 | [
"Br",
"Cl",
"O"
] |
mp-1184403 | mp-1184403 | Gd2AlCd | # generated using pymatgen
data_Gd2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27403371
_cell_length_b 5.27403371
_cell_length_c 5.27403371
_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_Gd2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45861000
_cell_length_b 7.45861000
_cell_length_c 7.45861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.567447173275491,
3.2296728689344274,
7.911050565000001
],
[
1.52248239109183,
1.0765576229781415,
2.6370168549999997
],
[
3.044964782183661,
2.1531152459562843,
5.274033709999999
],
[
0,
0,
0
]
] | [
[
4.567447173275492,
0,
2.637016855
],
[
1.5224823910918297,
4.306230491912571,
2.6370168550000006
],
[
0,
0,
5.27403371
]
] | [
64,
64,
13,
48
] | [
1,
1,
1
] | -0.368424 | 0 | 0.01092 | 225 | 225 | [
"Al",
"Cd",
"Gd"
] |
mp-11428 | mp-11428 | GdPt | # generated using pymatgen
data_GdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51925000
_cell_length_b 5.65237900
_cell_length_c 7.20360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51925000
_cell_length_b 5.65237900
_cell_length_c 7.20360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
1.1298125,
0.800173380756,
1.3134251844
],
[
3.3894375,
4.852205619244,
5.890174815600001
],
[
3.3894375,
3.626362880756,
2.2883748156
],
[
1.1298124999999999,
2.026016119244,
4.9152251844
],
[
1.1298124999999999,
3.706219691268,
0.316835... | [
[
4.51925,
0,
2.7672425235233383e-16
],
[
-3.4610839249588585e-16,
5.652379,
3.4610839249588585e-16
],
[
0,
0,
7.2036
]
] | [
64,
64,
64,
64,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.229642 | 0 | 0 | 62 | 62 | [
"Gd",
"Pt"
] |
mp-1024977 | mp-1024977 | YbNi4Au | # generated using pymatgen
data_YbNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87362884
_cell_length_b 4.87362884
_cell_length_c 4.87362884
_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_YbNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89235200
_cell_length_b 6.89235200
_cell_length_c 6.89235200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.220686384056485,
2.9844759634280704,
7.31044326
],
[
4.220776425366012,
1.4922061473037591,
4.873628840000001
],
[
2.8137909227043227,
3.481984127230245,
4.87362884
],
[
2.1102981713734796,
1.4922061473037584,
3.6551436519385607
],
[
2.11029817... | [
[
4.220686384056485,
0,
2.4368144200000006
],
[
1.406895461352161,
3.97930128457076,
2.43681442
],
[
0,
0,
4.873628839999999
]
] | [
70,
28,
28,
28,
28,
79
] | [
1,
1,
1
] | -0.289386 | 0 | 0.039861 | 216 | 216 | [
"Au",
"Ni",
"Yb"
] |
mp-569335 | mp-569335 | Sm2C3 | # generated using pymatgen
data_Sm2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34163510
_cell_length_b 7.34163510
_cell_length_c 7.34163510
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47739000
_cell_length_b 8.47739000
_cell_length_c 8.47739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
5.191319965214157,
2.9972099787014375,
-2.916699476611963
],
[
1.3749453189468066,
3.6129448078859463,
0.972233158383871
],
[
0.710989338915823,
5.994419957402876,
3.4194448584879495
],
[
-1.7304399884047192,
2.9972099787014375,
3.2013297744730544
],
... | [
[
6.921759953618876,
0,
-2.447211701085018
],
[
-3.460879976809439,
5.994419957402876,
-2.4472116994574913
],
[
0,
0,
7.3416351
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.206799 | 0 | 0 | 220 | 220 | [
"C",
"Sm"
] |
mp-1216949 | mp-1216949 | TiCoSn | # generated using pymatgen
data_TiCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20804902
_cell_length_b 4.20804902
_cell_length_c 4.20804902
_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_TiCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95108000
_cell_length_b 5.95108000
_cell_length_c 5.95108000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4295182344601405,
1.7179288186031334,
4.20804902
],
[
1.2147591172300705,
0.858964409301567,
2.1040245100000003
],
[
0,
0,
0
]
] | [
[
3.644277351690211,
0,
2.1040245100000003
],
[
1.2147591172300702,
3.435857637206267,
2.10402451
],
[
0,
0,
4.208049019999999
]
] | [
22,
27,
50
] | [
1,
1,
1
] | -0.324475 | 0 | 0.069511 | 216 | 216 | [
"Co",
"Sn",
"Ti"
] |
mp-567082 | mp-567082 | Ti4As3 | # generated using pymatgen
data_Ti4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66120760
_cell_length_b 6.66120760
_cell_length_c 6.66120760
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69170000
_cell_length_b 7.69170000
_cell_length_c 7.69170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1033388707918155,
3.5278142483456194,
0.7801783971593137
],
[
0.9334456355930469,
5.43885323009907,
3.0005809305192783
],
[
4.710185065765019,
2.7194266150495348,
0.990068607264856
],
[
2.6734005593801546,
4.630465596802986,
-1.440224136420135
],
[... | [
[
6.280246754353359,
0,
-2.220402534317791
],
[
-3.1401233771766806,
5.43885323009907,
-2.2204025328411046
],
[
0,
0,
6.6612076
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.894645 | 0 | 0.002388 | 220 | 220 | [
"As",
"Ti"
] |
mp-865438 | mp-865438 | LuTlRh2 | # generated using pymatgen
data_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69202260
_cell_length_b 4.69202260
_cell_length_c 4.69202260
_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_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63552200
_cell_length_b 6.63552200
_cell_length_c 6.63552200
_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
],
[
2.708940511153807,
1.9155102052678106,
4.6920226
],
[
1.3544702555769037,
0.9577551026339046,
2.3460112999999994
],
[
4.063410766730711,
2.873265307901715,
7.0380338999999985
]
] | [
[
4.063410766730712,
0,
2.3460112999999994
],
[
1.3544702555769033,
3.8310204105356203,
2.3460112999999994
],
[
0,
0,
4.6920226
]
] | [
71,
81,
45,
45
] | [
1,
1,
1
] | -0.595421 | 0 | 0 | 225 | 225 | [
"Lu",
"Rh",
"Tl"
] |
mp-11738 | mp-11738 | Na3PS3O | # generated using pymatgen
data_Na3PS3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57406163
_cell_length_b 7.57406163
_cell_length_c 5.97102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.10009146
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3PS3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62517800
_cell_length_b 11.69707600
_cell_length_c 5.97102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.458615119889001,
5.06617013014423,
5.939783850313401
],
[
1.7603226720310001,
2.7433319133041927,
4.240205167101459
],
[
4.745833172031,
4.689036873180427,
1.8756713591728877
],
[
4.458615119889,
0.6283473219469828,
2.2880306717341465
],
[
1.47... | [
[
5.971021,
0,
3.656195877645814e-16
],
[
-4.551013322225544e-16,
7.43236878648462,
-1.4581851037256537
],
[
0,
0,
7.57406163
]
] | [
11,
11,
11,
11,
11,
11,
15,
15,
16,
16,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -1.500919 | 2.8394 | 0 | 36 | 36 | [
"Na",
"P",
"S",
"O"
] |
mp-865129 | mp-865129 | Lu2MgGe2 | # generated using pymatgen
data_Lu2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14528100
_cell_length_b 7.14528100
_cell_length_c 4.17127900
_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_Lu2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14528100
_cell_length_b 7.14528100
_cell_length_c 4.17127900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0856394999999996,
4.836619273057001,
1.2639787730570007
],
[
2.0856395,
2.308661726943,
5.881302226943
],
[
2.0856395,
1.263978773057,
2.3086617269430003
],
[
2.0856394999999996,
5.881302226943,
4.836619273057001
],
[
4.171279,
3.5726405,
... | [
[
4.171279,
0,
2.554171737850286e-16
],
[
-4.3752227528291993e-16,
7.145281,
4.3752227528291993e-16
],
[
0,
0,
7.145281
]
] | [
71,
71,
71,
71,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.719506 | 0 | 0 | 127 | 127 | [
"Ge",
"Lu",
"Mg"
] |
mp-1184078 | mp-1184078 | Dy2MgGa | # generated using pymatgen
data_Dy2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16747555
_cell_length_b 5.16747555
_cell_length_c 5.16747555
_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_Dy2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30791401
_cell_length_b 7.30791401
_cell_length_c 7.30791401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4917216999116547,
1.0548065296506561,
2.5837377749999995
],
[
4.475165099734963,
3.164419588951966,
7.751213325
],
[
0,
0,
0
],
[
2.983443399823309,
2.109613059301311,
5.16747555
]
] | [
[
4.475165099734964,
0,
2.5837377750000003
],
[
1.4917216999116538,
4.219226118602621,
2.5837377750000003
],
[
0,
0,
5.167475549999999
]
] | [
66,
66,
12,
31
] | [
1,
1,
1
] | -0.335985 | 0 | 0.037466 | 225 | 225 | [
"Dy",
"Ga",
"Mg"
] |
mp-769662 | mp-769662 | Li2TiFe2O5 | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33269900
_cell_length_b 5.07492882
_cell_length_c 9.59739048
_cell_angle_alpha 92.34835834
_cell_angle_beta 90.01160555
_cell_angle_gamma 115.15652873
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33269900
_cell_length_b 5.07492882
_cell_length_c 9.59739048
_cell_angle_alpha 92.34835834
_cell_angle_beta 90.01160555
_cell_angle_gamma 115.15652873
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1028956320649195,
0.4834253298867591,
8.627088171172486
],
[
1.0724461147913256,
4.105416697363489,
0.7614789297975828
],
[
-1.0868272446746297,
3.188254019061036,
2.7187630053784844
],
[
3.262168991530875,
1.4005880081892117,
6.669804095591585
],
... | [
[
4.332698911117817,
0,
-0.0008776100955935689
],
[
-2.157357164261572,
4.588842027250248,
-0.207945768934336
],
[
0,
0,
9.59739048
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.321398 | 1.3166 | 0.060385 | 2 | 2 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-1522340 | mp-1522340 | KSrTbSbO6 | # generated using pymatgen
data_KSrTbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98762197
_cell_length_b 5.98762197
_cell_length_c 5.98762197
_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_KSrTbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46777620
_cell_length_b 8.46777620
_cell_length_c 8.46777620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.185432734277826,
3.666654649794551,
8.981432955
],
[
1.728477578092606,
1.2222182165981827,
2.9938109849999983
],
[
3.456955156185217,
2.444436433196367,
5.987621969999999
],
[
0,
0,
0
],
[
2.5432035046625217,
3.7366764114205764,
4.4049... | [
[
5.185432734277826,
0,
2.9938109850000005
],
[
1.7284775780926087,
4.888872866392735,
2.9938109850000005
],
[
0,
0,
5.98762197
]
] | [
19,
38,
65,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.649673 | 0 | 0.024758 | 216 | 216 | [
"K",
"O",
"Sb",
"Sr",
"Tb"
] |
mp-1105702 | mp-1105702 | Zr4NbGa3 | # generated using pymatgen
data_Zr4NbGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10871879
_cell_length_b 8.10871879
_cell_length_c 8.10871879
_cell_angle_alpha 96.22595943
_cell_angle_beta 96.22595943
_cell_angle_gamma 141.54533339
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr4NbGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82779799
_cell_length_b 10.82779799
_cell_length_c 5.34068000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.171811617697047,
2.305099861315974,
1.8816919445277533
],
[
5.392348675059568,
5.351309525652997,
8.865192957780883
],
[
3.2804931128320414,
6.594901820331433,
6.811586664283109
],
[
4.283667179924574,
1.061507566637538,
3.9352982380255255
],
[
... | [
[
5.042773529086298,
0,
1.7587774084087031
],
[
2.5213867636703173,
7.6564093869689716,
0.8793887038999338
],
[
0,
0,
8.108718789999998
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
41,
41,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.505442 | 0 | 0 | 140 | 140 | [
"Ga",
"Nb",
"Zr"
] |
mp-1104706 | mp-1104706 | NaCaSiO4 | # generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42326529
_cell_length_b 5.42326529
_cell_length_c 7.20702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.54021741
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70435800
_cell_length_b 9.22537400
_cell_length_c 7.20702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07338985987869204,
3.3080073187299175,
1.8017552500000003
],
[
2.9266201388473436,
1.5437593903186038,
5.405265750000001
],
[
2.9888289614607833,
4.833684174523897,
7.207021000000001
],
[
0.011181037265251936,
0.018082534524623838,
3.6035105
],
[
... | [
[
5.42326529,
0,
3.320792239162721e-16
],
[
-2.4232552912739638,
4.851766709048522,
3.320792239162721e-16
],
[
0,
0,
7.207021
]
] | [
11,
11,
20,
20,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.816371 | 0 | 0.078761 | 20 | 20 | [
"Ca",
"Na",
"O",
"Si"
] |
mp-1205963 | mp-1205963 | LuAgGe | # generated using pymatgen
data_LuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10481811
_cell_length_b 7.10481811
_cell_length_c 4.13422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10481811
_cell_length_b 7.10481811
_cell_length_c 4.13422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.134227000000001,
2.5447874886152673,
1.4692338002101129
],
[
4.134227000000003,
6.15295291114652,
0.6139416488367169
],
[
1.3814109197253685e-15,
3.6081654225312527,
-2.083175236416035
],
[
2.067113500000002,
4.590213624867705,
2.65016117770619
],
... | [
[
4.134227,
0,
2.5314839312492824e-16
],
[
2.3557002921587016e-15,
6.15295291114652,
-3.552408948684603
],
[
0,
0,
7.10481811
]
] | [
71,
71,
71,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | -0.610744 | 0 | 0 | 189 | 189 | [
"Ag",
"Ge",
"Lu"
] |
mp-1224598 | mp-1224598 | Ge4(Mo3W)3 | # generated using pymatgen
data_Ge4(Mo3W)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97234900
_cell_length_b 4.98063200
_cell_length_c 9.97369601
_cell_angle_alpha 89.99489553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ge4(Mo3W)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98063200
_cell_length_b 4.97234900
_cell_length_c 9.97369601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00510447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4861745,
2.491048143018283,
2.4922595857561505
],
[
2.4861745,
2.491087988074125,
7.478419409281249
],
[
-3.0487693847304903e-16,
4.9790182554727815,
0.0022288713677181327
],
[
-3.049678212467327e-16,
4.9805024838028915,
4.988767824021026
],
[
... | [
[
4.972349,
0,
3.0446856435467713e-16
],
[
-3.049757506162487e-16,
4.980631980234377,
0.00044372354835780104
],
[
0,
0,
9.97369601
]
] | [
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74
] | [
1,
1,
1
] | -0.068109 | 0 | 0.05547 | 6 | 6 | [
"Ge",
"Mo",
"W"
] |
mp-19199 | mp-19199 | BaSm2NiO5 | # generated using pymatgen
data_BaSm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83947290
_cell_length_b 5.92142241
_cell_length_c 6.82485942
_cell_angle_alpha 115.70977459
_cell_angle_beta 106.33696405
_cell_angle_gamma 90.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaSm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83947290
_cell_length_b 5.92142241
_cell_length_c 11.68375038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.21782519403652953,
3.7117137576378068,
0.7431237761516304
],
[
2.71365596738284,
1.5701051918335536,
2.4329515696922397
],
[
1.465746107385264,
2.64090947473568,
5.000469099083782
],
[
-0.37648277025564336,
2.64090947473568,
... | [
[
3.6844503863810427,
0,
-1.0799895833437463
],
[
-0.7529655405112867,
5.28181894947136,
-2.5687885933758756
],
[
0,
0,
6.824859267433176
]
] | [
56,
62,
62,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056464 | 2.2387 | 0 | 71 | 71 | [
"Ba",
"Ni",
"O",
"Sm"
] |
mp-781081 | mp-781081 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40026800
_cell_length_b 5.52082100
_cell_length_c 5.58380628
_cell_angle_alpha 60.90652385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52082100
_cell_length_b 5.40026800
_cell_length_c 5.58380628
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.09347615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
5.12199218996,
3.493014414008848,
1.994285481997489
],
[
2.42185818996,
1.3312313107697578,
0.9050995007772881
],
[
4.212354847236,
2.44999801557454,
1.089523712011033
],
[
1.512220847236,
2.3742477092040657,
1.8098612707637434
],
[
0.55696204044... | [
[
5.400268,
0,
3.3067104603689393e-16
],
[
-2.953998542575211e-16,
4.8242457247786055,
-2.684421297225223
],
[
0,
0,
5.58380628
]
] | [
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.691685 | 3.1159 | 0.022392 | 4 | 4 | [
"F",
"O",
"V"
] |
mp-1206495 | mp-1206495 | Pb2BrOF | # generated using pymatgen
data_Pb2BrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22567166
_cell_length_b 7.22567166
_cell_length_c 5.93846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.71834697
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pb2BrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91032200
_cell_length_b 13.18747200
_cell_length_c 5.93846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1652004053436382,
1.30113440138,
4.83112759717493
],
[
3.2282224829310215,
4.6373255986199995,
-0.02266417458739823
],
[
0.5315110387936917,
1.30113440138,
1.1859399441188354
],
[
4.861911849480968,
4.6373255986199995,
3.6225234784686955
],
[
4... | [
[
5.3934228882746575,
0,
-2.4172082374124684
],
[
2.2735802075829733e-15,
5.93846,
3.636258015432296e-16
],
[
0,
0,
7.22567166
]
] | [
82,
82,
82,
82,
35,
35,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.855444 | 2.3355 | 0 | 67 | 67 | [
"Br",
"F",
"O",
"Pb"
] |
mp-2540 | mp-2540 | VTc | # generated using pymatgen
data_VTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02595700
_cell_length_b 3.02595700
_cell_length_c 3.02595700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTc... | # generated using pymatgen
data_VTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02595700
_cell_length_b 3.02595700
_cell_length_c 3.02595700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTc... | [
[
1.5129785,
1.5129785,
1.5129785000000002
],
[
0,
0,
0
]
] | [
[
3.025957,
0,
1.8528642772037638e-16
],
[
-1.8528642772037638e-16,
3.025957,
1.8528642772037638e-16
],
[
0,
0,
3.025957
]
] | [
23,
43
] | [
1,
1,
1
] | -0.372414 | 0 | 0 | 221 | 221 | [
"V",
"Tc"
] |
mp-571270 | mp-571270 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47998662
_cell_length_b 3.47998662
_cell_length_c 26.39680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001184
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47998662
_cell_length_b 3.47998662
_cell_length_c 26.39680400
_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,
13.198402
],
[
-5.728745624994823e-16,
2.009171331688075,
4.706584163502676e-16
],
[
-5.728745624994823e-16,
2.009171331688075,
19.79945077628
],
[
-5.728745624994823e-16,
2.009171331688075,
6.59735322372
],
[
0,
0,
18.113645285624
... | [
[
3.479985997216226,
0,
9.857998015249411e-16
],
[
-1.7399929986081133,
3.013756997532112,
2.1308772376293083e-16
],
[
0,
0,
26.396804
]
] | [
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.140127 | 0 | 0.015877 | 187 | 187 | [
"Nb",
"Se"
] |
mp-1080140 | mp-1080140 | SnPS3 | # generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76218930
_cell_length_b 6.76218930
_cell_length_c 7.20177709
_cell_angle_alpha 81.07238483
_cell_angle_beta 81.07238483
_cell_angle_gamma 120.11632686
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75029600
_cell_length_b 11.71931399
_cell_length_c 7.20177709
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.11467825
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.41572506935199,
3.9033870697354787,
2.0988015327556853
],
[
3.2078625346759946,
1.9562699269821764,
8.251177856377844
],
[
9.272602532658945,
5.859656996717655,
4.220264835221424
],
[
3.5588476060450356,
5.859656996717654,
7.179115320289949
],
[
... | [
[
6.415725069351988,
0,
2.098801532755685
],
[
3.2078625346759964,
5.859656996717655,
1.0494007663778433
],
[
0,
0,
7.20177709
]
] | [
50,
50,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.604852 | 1.0966 | 0.045727 | 12 | 12 | [
"P",
"S",
"Sn"
] |
mp-30248 | mp-30248 | LiMoS2 | # generated using pymatgen
data_LiMoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27668200
_cell_length_b 6.67196726
_cell_length_c 6.80222801
_cell_angle_alpha 61.09446986
_cell_angle_beta 89.90165195
_cell_angle_gamma 89.79849298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27668200
_cell_length_b 6.67196726
_cell_length_c 6.80222801
_cell_angle_alpha 61.09446986
_cell_angle_beta 89.90165195
_cell_angle_gamma 89.79849298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.071030423837855,
2.814701266711639,
3.5280359626953697
],
[
6.223571641168495,
3.026030628130829,
6.5099739482020444
],
[
6.145680600135467,
0.0538165036790785,
5.073361741490871
],
[
0.14892146487088243,
5.786915391163389,
4.964648169406544
],
[
... | [
[
6.276672753310684,
0,
0.010773902323780345
],
[
0.017929311695666233,
5.8407318948424685,
3.225007998573634
],
[
0,
0,
6.80222801
]
] | [
3,
3,
3,
3,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.233209 | 1.0665 | 0.02267 | 2 | 2 | [
"Li",
"Mo",
"S"
] |
mp-1101801 | mp-1101801 | BaYCuSe3 | # generated using pymatgen
data_BaYCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37658718
_cell_length_b 7.37658718
_cell_length_c 10.70069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.98805838
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaYCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19160200
_cell_length_b 14.14519800
_cell_length_c 10.70069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.095800999662397,
3.5004272771425975,
8.02551975
],
[
1.8120031088793297e-17,
3.5721717213836475,
2.6751732500000003
],
[
0,
0,
5.3503465
],
[
0,
0,
0
],
[
-7.874475159328038e-16,
6.605920626207489,
8.02551975
],
[
2.095800999662... | [
[
4.191601999324794,
0,
1.187384208531683e-15
],
[
-2.095800999662398,
7.072598998526245,
4.5168569393092e-16
],
[
0,
0,
10.700693
]
] | [
56,
56,
39,
39,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.816872 | 0.9653 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Se",
"Y"
] |
mp-30416 | mp-30416 | Rb4Sn2Au7 | # generated using pymatgen
data_Rb4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71506847
_cell_length_b 10.71506847
_cell_length_c 10.71506856
_cell_angle_alpha 37.79393995
_cell_angle_beta 37.79393995
_cell_angle_gamma 37.79393764
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94052222
_cell_length_b 6.94052222
_cell_length_c 29.81277725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.47895734586263,
4.03327867901198,
13.218454532381804
],
[
2.985979275403933,
1.8588309668605856,
1.9922318965351378
],
[
7.688945378588725,
4.786520084030683,
9.68375887620075
],
[
1.7759912426778366,
1.1055895618418825,
5.526927552716185
],
[
... | [
[
6.566445518730996,
0,
2.247808934458467
],
[
2.8984911025355675,
5.892109645872566,
2.2478089344584675
],
[
0,
0,
10.71506856
]
] | [
37,
37,
37,
37,
50,
50,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.35426 | 0 | 0 | 166 | 166 | [
"Au",
"Rb",
"Sn"
] |
mp-1225693 | mp-1225693 | DyMn2SiGe | # generated using pymatgen
data_DyMn2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96440764
_cell_length_b 5.96440764
_cell_length_c 5.96440764
_cell_angle_alpha 141.65170559
_cell_angle_beta 141.65170559
_cell_angle_gamma 55.35379481
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_DyMn2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91790600
_cell_length_b 3.91790600
_cell_length_c 10.56393199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2450605558031405,
3.664329527981853,
3.3676929257688513
],
[
2.6766706588834146,
0.9331628039408235,
1.7331250699071745
],
[
0.6026612944985298,
2.769866061681627,
1.7331250701986773
],
[
1.2285816199903894,
1.387317071669361,
3.5331381445262173
],
... | [
[
3.700558846055663,
0,
-1.2867989864233693
],
[
-0.4474598827141055,
3.673406515481607,
-1.286798985840363
],
[
0,
0,
5.96440764
]
] | [
66,
25,
25,
14,
32
] | [
1,
1,
1
] | -0.558855 | 0 | 0 | 107 | 107 | [
"Dy",
"Ge",
"Mn",
"Si"
] |
mp-753198 | mp-753198 | Mg(FeO2)2 | # generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04034841
_cell_length_b 6.04034841
_cell_length_c 6.04034912
_cell_angle_alpha 59.99469709
_cell_angle_beta 59.99469709
_cell_angle_gamma 59.99469437
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03986430
_cell_length_b 6.03986430
_cell_length_c 14.79636509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.024167014785632525,
0.0170879741839498,
5.998486147955408
],
[
4.366885414563334,
3.0877303585169344,
4.516222294030619
],
[
1.7152861319696868,
1.212841776329387,
3.069068801430658
],
[
4.37384607279019,
3.092652089609453,
7.590680505933472
],
[
... | [
[
5.230815621457957,
0,
3.0196907731323948
],
[
1.7437918202830316,
4.931594281082193,
3.0196907731323948
],
[
0,
0,
6.04034912
]
] | [
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.066736 | 1.6217 | 0.041098 | 160 | 160 | [
"Fe",
"Mg",
"O"
] |
mp-1029799 | mp-1029799 | Sr4TiN4 | # generated using pymatgen
data_Sr4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35585800
_cell_length_b 6.45678685
_cell_length_c 9.35625087
_cell_angle_alpha 72.25975579
_cell_angle_beta 80.08096366
_cell_angle_gamma 67.72072991
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35585800
_cell_length_b 6.45678685
_cell_length_c 9.35625087
_cell_angle_alpha 72.25975579
_cell_angle_beta 80.08096366
_cell_angle_gamma 67.72072991
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.116626989081256,
3.277687530902217,
3.5071998652037975
],
[
2.2852374787196754,
2.4873372267734317,
8.911284863852739
],
[
5.059963790636346,
1.2769529838251563,
10.339915029232179
],
[
3.341900677164585,
4.488071773850493,
2.078569699824357
],
[
... | [
[
6.260851580930316,
0,
1.0948371558027898
],
[
2.141012886870616,
5.765024757675649,
1.9673967032537465
],
[
0,
0,
9.35625087
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.101452 | 1.1978 | 0 | 2 | 2 | [
"Sr",
"Ti",
"N"
] |
mp-1184973 | mp-1184973 | Li2TlSb | # generated using pymatgen
data_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00473916
_cell_length_b 5.00473916
_cell_length_c 5.00473916
_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_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07777000
_cell_length_b 7.07777000
_cell_length_c 7.07777000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.334231251874791,
3.0647643094313253,
7.50710874
],
[
1.4447437506249312,
1.021588103143777,
2.5023695800000016
],
[
0,
0,
0
],
[
2.8894875012498615,
2.0431762062875514,
5.004739160000001
]
] | [
[
4.334231251874792,
0,
2.5023695799999994
],
[
1.4447437506249297,
4.086352412575099,
2.50236958
],
[
0,
0,
5.00473916
]
] | [
3,
3,
81,
51
] | [
1,
1,
1
] | -0.465839 | 0.6976 | 0.012155 | 225 | 225 | [
"Li",
"Sb",
"Tl"
] |
mp-574369 | mp-574369 | La2InCu2 | # generated using pymatgen
data_La2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86827400
_cell_length_b 7.86827400
_cell_length_c 3.96006000
_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_La2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86827400
_cell_length_b 7.86827400
_cell_length_c 3.96006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9800299999999997,
5.340299851362001,
1.4061628513620008
],
[
1.98003,
1.4061628513620004,
2.5279741486380005
],
[
1.9800299999999995,
6.462111148638,
5.340299851362002
],
[
1.9800299999999997,
2.5279741486380005,
6.462111148638001
],
[
0,
0... | [
[
3.96006,
0,
2.4248374017157337e-16
],
[
-4.817928284457171e-16,
7.868274,
4.817928284457171e-16
],
[
0,
0,
7.868274
]
] | [
57,
57,
57,
57,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.340241 | 0 | 0 | 127 | 127 | [
"Cu",
"In",
"La"
] |
mp-1190133 | mp-1190133 | KNaEuTaO5 | # generated using pymatgen
data_KNaEuTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76287200
_cell_length_b 5.76287200
_cell_length_c 8.41620300
_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_KNaEuTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76287200
_cell_length_b 5.76287200
_cell_length_c 8.41620300
_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
],
[
2.881436,
2.881436,
3.5287413743479527e-16
],
[
-1.7643706871739763e-16,
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2.03478539931
],
[
2.881436,
0,
6.381417600689999
],
[
0,
0,
4.2081015
],
[
2.881436,
2.881436,
4.2081015
],
[
-1.7643... | [
[
5.762872,
0,
3.5287413743479527e-16
],
[
-3.5287413743479527e-16,
5.762872,
3.5287413743479527e-16
],
[
0,
0,
8.416203
]
] | [
19,
19,
11,
11,
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.923151 | 0.0185 | 0 | 129 | 129 | [
"Eu",
"K",
"Na",
"O",
"Ta"
] |
mp-1188646 | mp-1188646 | Y5Si3C | # generated using pymatgen
data_Y5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45044968
_cell_length_b 8.45044968
_cell_length_c 6.46666600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45044968
_cell_length_b 8.45044968
_cell_length_c 6.46666600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.466666000000001,
2.4394347609515346,
4.225224732282296
],
[
6.466666000000002,
4.878869521903071,
-2.1543541040836832e-7
],
[
3.233333000000002,
4.878869521903071,
-2.1543541085245753e-7
],
[
3.233333000000001,
2.4394347609515346,
4.225224732282296
]... | [
[
6.466666,
0,
3.959690909027509e-16
],
[
2.801863070656018e-15,
7.318304282854606,
-4.225225163153116
],
[
0,
0,
8.45044968
]
] | [
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39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.603135 | 0 | 0.066586 | 193 | 193 | [
"C",
"Si",
"Y"
] |
mp-865883 | mp-865883 | GdMgZn2 | # generated using pymatgen
data_GdMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87614048
_cell_length_b 4.87614048
_cell_length_c 4.87614048
_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_GdMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89590400
_cell_length_b 6.89590400
_cell_length_c 6.89590400
_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
],
[
2.8152410187344308,
1.9906760150216418,
4.876140480000001
],
[
1.4076205093672156,
0.9953380075108216,
2.4380702400000014
],
[
4.222861528101646,
2.9860140225324616,
7.314210720000001
]
] | [
[
4.222861528101646,
0,
2.4380702400000005
],
[
1.4076205093672145,
3.981352030043281,
2.4380702400000005
],
[
0,
0,
4.876140479999999
]
] | [
64,
12,
30,
30
] | [
1,
1,
1
] | -0.333803 | 0 | 0 | 225 | 225 | [
"Gd",
"Mg",
"Zn"
] |
mp-11457 | mp-11457 | HfRh | # generated using pymatgen
data_HfRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27704000
_cell_length_b 3.27704000
_cell_length_c 3.27704000
_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_HfRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27704000
_cell_length_b 3.27704000
_cell_length_c 3.27704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.63852,
1.63852,
1.6385200000000002
]
] | [
[
3.27704,
0,
2.0066082733389211e-16
],
[
-2.0066082733389211e-16,
3.27704,
2.0066082733389211e-16
],
[
0,
0,
3.27704
]
] | [
72,
45
] | [
1,
1,
1
] | -0.858391 | 0 | 0 | 221 | 221 | [
"Hf",
"Rh"
] |
mp-1206008 | mp-1206008 | Tb2Ge6Pd | # generated using pymatgen
data_Tb2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06436200
_cell_length_b 4.10305800
_cell_length_c 11.19142406
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.46202368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06436200
_cell_length_b 22.01074400
_cell_length_c 4.10305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.106911758547053,
2.051529,
5.634203025474555
],
[
0.4707663698795307,
2.051529,
2.549457467591482
],
[
1.97021557116928,
2.051529,
10.669784108456684
],
[
1.5159399730463494,
2.051529,
8.209655575521538
],
[
3.965818777384107,
0,
10.285... | [
[
3.996793930344275,
0,
-0.7380221849017561
],
[
-2.5123984232079703e-16,
4.103058,
2.5123984232079703e-16
],
[
0,
0,
11.19142406
]
] | [
65,
65,
32,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.517128 | 0 | 0.041344 | 38 | 38 | [
"Ge",
"Pd",
"Tb"
] |
mp-862755 | mp-862755 | PrCd3 | # generated using pymatgen
data_PrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20580639
_cell_length_b 5.20580639
_cell_length_c 5.20580639
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36212200
_cell_length_b 7.36212200
_cell_length_c 7.36212200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
4.50836058092336,
3.187892338805031,
7.808709585
],
[
1.5027868603077865,
1.0626307796016774,
2.602903195
],
[
3.0055737206155726,
2.125261559203354,
5.205806389999999
]
] | [
[
4.50836058092336,
0,
2.602903195
],
[
1.5027868603077859,
4.250523118406708,
2.602903195
],
[
0,
0,
5.205806389999999
]
] | [
59,
48,
48,
48
] | [
1,
1,
1
] | -0.308893 | 0 | 0 | 225 | 225 | [
"Pr",
"Cd"
] |
mp-1078859 | mp-1078859 | Er6MnTe2 | # generated using pymatgen
data_Er6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19958619
_cell_length_b 8.19958619
_cell_length_c 4.06231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000156
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19958619
_cell_length_b 8.19958619
_cell_length_c 4.06231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.031156000000002,
4.314668886862654,
2.4910753999290294
],
[
2.031156000000003,
7.101049829434429,
-0.8823572765646457
],
[
2.031156000000001,
2.786380942571776,
-1.608717736681875
],
[
4.062312000000001,
1.6805841599827578,
0.9702857781718597
],
[
... | [
[
4.062312,
0,
2.487448693968942e-16
],
[
2.718685710649321e-15,
7.101049829434429,
-4.099792901658746
],
[
0,
0,
8.19958619
]
] | [
68,
68,
68,
68,
68,
68,
25,
52,
52
] | [
1,
1,
1
] | -0.673485 | 0 | 0 | 189 | 189 | [
"Er",
"Mn",
"Te"
] |
mp-1221292 | mp-1221292 | Na2VCu3S4 | # generated using pymatgen
data_Na2VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82702419
_cell_length_b 7.82702419
_cell_length_c 6.69408043
_cell_angle_alpha 64.81905167
_cell_angle_beta 64.81905167
_cell_angle_gamma 28.63906888
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.16770000
_cell_length_b 3.87170600
_cell_length_c 6.69408043
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.04782718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.534802849135329,
3.032008656205949,
-1.8143183758496155
],
[
0.012833540006241371,
0.04034290476534479,
0.05027636002574327
],
[
2.6982289362226837,
2.8353640591408817,
2.7434909884640932
],
[
0.4336756827613552,
5.882384028747891,
1.6989571661688503
... | [
[
3.751417759573234,
0,
-0.9575866246673254
],
[
-0.7270279124483241,
6.01414799721896,
-2.848186631064962
],
[
0,
0,
7.82702419
]
] | [
11,
11,
23,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.84114 | 0 | 0.077217 | 8 | 8 | [
"Cu",
"Na",
"S",
"V"
] |
mp-865082 | mp-865082 | NaCaAu2 | # generated using pymatgen
data_NaCaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08152530
_cell_length_b 5.08152530
_cell_length_c 5.08152530
_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_NaCaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18636200
_cell_length_b 7.18636200
_cell_length_c 7.18636200
_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
],
[
2.933819999848895,
2.074524016673868,
5.081525300000001
],
[
1.4669099999244468,
1.0372620083369335,
2.5407626500000005
],
[
4.400729999773342,
3.1117860250108027,
7.622287950000001
]
] | [
[
4.400729999773342,
0,
2.540762650000001
],
[
1.466909999924447,
4.1490480333477375,
2.5407626500000005
],
[
0,
0,
5.0815253
]
] | [
11,
20,
79,
79
] | [
1,
1,
1
] | -0.580706 | 0 | 0.005631 | 225 | 225 | [
"Na",
"Ca",
"Au"
] |
mp-568264 | mp-568264 | SiSe2 | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03824680
_cell_length_b 7.03824680
_cell_length_c 7.03824680
_cell_angle_alpha 130.15280481
_cell_angle_beta 124.09750027
_cell_angle_gamma 78.14525844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93196600
_cell_length_b 6.59793600
_cell_length_c 10.92825201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5975650569524227,
5.648316486699962,
-4.967424913568205
],
[
-0.0921975236406054,
5.648316486699962,
-3.7175319479818385
],
[
3.77779907044051,
3.9314485590861548,
1.0915553966019185
],
[
0.16464727680842806,
1.716867927613808,
0.35432000703669264
],... | [
[
5.3795251611860575,
0,
-2.499785931172734
],
[
-1.4370788139371198,
5.648316486699962,
-3.092585465188655
],
[
0,
0,
7.0382468
]
] | [
14,
14,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.765643 | 2.1817 | 0 | 72 | 72 | [
"Se",
"Si"
] |
mp-696946 | mp-696946 | BaSn2(HO2)2 | # generated using pymatgen
data_BaSn2(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89411700
_cell_length_b 7.30907700
_cell_length_c 7.66501825
_cell_angle_alpha 71.87118746
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaSn2(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30907700
_cell_length_b 5.89411700
_cell_length_c 7.66501825
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.12881254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.9811795433129995,
5.630984419065179,
2.511869213410029
],
[
0.03412104331299952,
1.3152654703017357,
2.8788977166169234
],
[
2.923216796735,
2.416614229010528,
5.754049811209236
],
[
5.870275296735,
4.529635660356386,
-0.3632828811822838
],
[
2... | [
[
5.894117,
0,
3.609105758925e-16
],
[
-4.253351346545424e-16,
6.946249889366914,
-2.2742513199730467
],
[
0,
0,
7.66501825
]
] | [
56,
56,
50,
50,
50,
50,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.906693 | 2.1821 | 0 | 4 | 4 | [
"Ba",
"H",
"O",
"Sn"
] |
mp-10488 | mp-10488 | Cs2Ti(AgS2)2 | # generated using pymatgen
data_Cs2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10972100
_cell_length_b 6.10972100
_cell_length_c 14.00481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10972100
_cell_length_b 6.10972100
_cell_length_c 14.00481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.671724845998001,
4.671724845998001,
5.721212879148613e-16
],
[
1.4379961540019999,
4.671724845998001,
7.002408
],
[
4.671724845998001,
1.437996154002,
7.002408
],
[
1.437996154002,
1.437996154002,
1.7610373871847538e-16
],
[
3.0548605,
3.05... | [
[
6.109721,
0,
3.741125133166683e-16
],
[
-3.741125133166683e-16,
6.109721,
3.741125133166683e-16
],
[
0,
0,
14.004816
]
] | [
55,
55,
55,
55,
22,
22,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.229195 | 1.9722 | 0 | 132 | 132 | [
"Ag",
"Cs",
"S",
"Ti"
] |
mp-7598 | mp-7598 | NbAs2 | # generated using pymatgen
data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02539268
_cell_length_b 5.02539268
_cell_length_c 7.88498645
_cell_angle_alpha 62.51909087
_cell_angle_beta 62.51909087
_cell_angle_gamma 39.75999154
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45182800
_cell_length_b 3.41778200
_cell_length_c 7.88498645
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.38627693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.976416134457645,
0.5525179910016237,
2.203766848136577
],
[
1.8607498153329214,
4.137070959766712,
6.723942321519522
],
[
0.8425238904313685,
1.1520725591794543,
3.717903760508177
],
[
3.994642059359198,
3.537516391588882,
5.209805409147922
],
[
... | [
[
3.31820407804979,
0,
0.8189966410954017
],
[
1.5189618717407762,
4.689588950768336,
0.9772829136063312
],
[
0,
0,
7.131429614954367
]
] | [
41,
41,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.526165 | 0 | 0 | 12 | 12 | [
"Nb",
"As"
] |
mp-4252 | mp-4252 | SnPS3 | # generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73139700
_cell_length_b 6.63060700
_cell_length_c 11.40735240
_cell_angle_alpha 55.94071228
_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 6.63060700
_cell_length_b 7.73139700
_cell_length_c 11.40735240
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.05928772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.375932066290103,
2.7693477484150004,
1.9487358998660416
],
[
3.5667214772319804,
6.635046248415001,
2.523559309113926
],
[
0.2525036293912856,
4.962049251584999,
7.33520340443806
],
[
3.0617142184494086,
1.0963507515849997,
6.760379995190175
],
[
... | [
[
6.62843569568139,
0,
-0.1696744431720824
],
[
-4.734115294493725e-16,
7.731397,
4.734115294493725e-16
],
[
0,
0,
9.453613747476183
]
] | [
50,
50,
50,
50,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.643542 | 1.8218 | 0.007036 | 14 | 14 | [
"Sn",
"P",
"S"
] |
mp-1103523 | mp-1103523 | Lu(MnAl2)4 | # generated using pymatgen
data_Lu(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13432900
_cell_length_b 6.67776833
_cell_length_c 6.67776833
_cell_angle_alpha 81.50112342
_cell_angle_beta 67.39136711
_cell_angle_gamma 67.39136711
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71805699
_cell_length_b 8.71805699
_cell_length_c 5.13432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.369883685969256,
0,
4.325791083380306
],
[
0,
0,
3.338884357779035
],
[
3.5548255691634862,
3.0822986095508353,
8.158128055197253
],
[
1.1849418831942304,
3.0822986095508353,
7.171221329595983
],
[
3.164034132491888... | [
[
4.739767371938512,
0,
1.973813451202542
],
[
2.369883766388461,
6.164597219101671,
0.9869052280758244
],
[
0,
0,
6.67776871555807
]
] | [
71,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.338106 | 0 | 0 | 139 | 139 | [
"Al",
"Lu",
"Mn"
] |
mp-754587 | mp-754587 | K2Be2O3 | # generated using pymatgen
data_K2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18779800
_cell_length_b 4.95622900
_cell_length_c 6.43718520
_cell_angle_alpha 64.96583837
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95622900
_cell_length_b 8.18779800
_cell_length_c 6.43718520
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.03416163
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4446054058863973,
5.369847388247859,
2.9004619391160014
],
[
0.08263040528391226,
2.45362338750501,
1.1934370608840004
],
[
2.641319595921056,
3.378824613980686,
6.994360939116001
],
[
1.279344595318572,
0.4626006132378381,
5.287336060884001
],
[
... | [
[
4.9562289999999996,
0,
3.0348149903456434e-16
],
[
-2.232278998795031,
5.832448001485696,
3.8239838593680975e-16
],
[
0,
0,
8.187798
]
] | [
19,
19,
19,
19,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.385807 | 3.301 | 0.036248 | 14 | 14 | [
"Be",
"K",
"O"
] |
mp-1224712 | mp-1224712 | GdCuSi | # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08461358
_cell_length_b 4.08461358
_cell_length_c 4.03332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08461358
_cell_length_b 4.08461358
_cell_length_c 4.03332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.514366642910557e-16,
1.1791264563636588,
2.0423066490294786
],
[
2.016661,
0,
1.2348487193076502e-16
],
[
2.016661000000001,
2.3582529127273175,
-2.819410439944198e-7
]
] | [
[
4.033322,
0,
2.4696974386153004e-16
],
[
1.354309992873167e-15,
3.5373793690909756,
-2.042307212911566
],
[
0,
0,
4.08461358
]
] | [
64,
29,
14
] | [
1,
1,
1
] | -0.60603 | 0 | 0.033413 | 187 | 187 | [
"Cu",
"Gd",
"Si"
] |
mp-561068 | mp-561068 | BiAsO4 | # generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96150747
_cell_length_b 6.96150747
_cell_length_c 6.96150747
_cell_angle_alpha 136.56893846
_cell_angle_beta 136.56893846
_cell_angle_gamma 63.10196321
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15149600
_cell_length_b 5.15149600
_cell_length_c 11.86484399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6271466960872005,
3.543990537942471,
1.5747074423279095
],
[
2.013399877186604,
2.362660358628314,
-1.9060462929563209
],
[
3.399653058286009,
1.181330179314157,
1.5747074417594489
],
[
0,
0,
0
],
[
1.8272266539649948,
4.373567843064045,
... | [
[
4.785906239385413,
0,
-1.9060462935247817
],
[
-0.7591064850122035,
4.725320717256628,
-1.9060462923878605
],
[
0,
0,
6.961507470000001
]
] | [
83,
83,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.76128 | 2.7515 | 0.004839 | 88 | 88 | [
"As",
"Bi",
"O"
] |
mp-1431 | mp-1431 | MnSi | # generated using pymatgen
data_MnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51974100
_cell_length_b 4.51974100
_cell_length_c 4.51974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51974100
_cell_length_b 4.51974100
_cell_length_c 4.51974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
3.9024528531839997,
2.877158646816,
1.6425823531840005
],
[
2.877158646816,
1.642582353184,
3.902452853184
],
[
1.6425823531839998,
3.9024528531839997,
2.8771586468160004
],
[
0.617288146816,
0.617288146816,
0.6172881468160001
],
[
0.699954209705... | [
[
4.519741,
0,
2.7675431743125286e-16
],
[
-2.7675431743125286e-16,
4.519741,
2.7675431743125286e-16
],
[
0,
0,
4.519741
]
] | [
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.433209 | 0 | 0 | 198 | 198 | [
"Mn",
"Si"
] |
mp-1221636 | mp-1221636 | MnCrB2 | # generated using pymatgen
data_MnCrB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13827795
_cell_length_b 4.13827795
_cell_length_c 2.93480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.04953466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCrB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96271200
_cell_length_b 7.72811200
_cell_length_c 2.93480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.934807,
0.3952616083393661,
1.0310235954592188
],
[
1.4674035000000005,
2.3672264198773703,
2.036534486103078
],
[
1.4674035000000003,
1.569983645201324,
-0.04304039457858976
],
[
1.9302386202364994e-16,
1.2003055989694782,
3.130947626051265
]
] | [
[
2.934807,
0,
1.7970509993326233e-16
],
[
4.448692223671261e-16,
2.7663886361937693,
-1.0605452934825146
],
[
0,
0,
4.13827795
]
] | [
25,
24,
5,
5
] | [
1,
1,
1
] | -0.485675 | 0 | 0.028954 | 38 | 38 | [
"B",
"Cr",
"Mn"
] |
mp-23548 | mp-23548 | AgBiO3 | # generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30321629
_cell_length_b 6.30321629
_cell_length_c 6.30321649
_cell_angle_alpha 54.56053531
_cell_angle_beta 54.56053531
_cell_angle_gamma 54.56053190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77807622
_cell_length_b 5.77807622
_cell_length_c 16.04419930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9239334732107666,
0.6287028972304536,
4.5116146014800504
],
[
6.096304147112664,
4.148311746265129,
7.088289664728073
],
[
2.4008651042496507,
1.6337007919583413,
7.950908984416728
],
[
4.6193725160737795,
3.143313851537241,
3.6489952817913927
],
[... | [
[
5.135410583627347,
0,
2.648343888104061
],
[
1.8848270366960842,
4.7770146434955825,
2.648343888104061
],
[
0,
0,
6.30321649
]
] | [
47,
47,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.005087 | 0 | 0.048822 | 148 | 148 | [
"Ag",
"Bi",
"O"
] |
mp-634418 | mp-634418 | NaCaSiHO4 | # generated using pymatgen
data_NaCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11392700
_cell_length_b 5.46208500
_cell_length_c 5.52931346
_cell_angle_alpha 63.39023428
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46208500
_cell_length_b 7.11392700
_cell_length_c 5.52931346
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60976572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8398756543258634,
1.2850341708750528,
1.6588610674949995
],
[
0.1455663453735394,
3.6586028291482333,
5.215824567495001
],
[
-2.442859232326855,
4.914993567245151,
3.4664387789250006
],
[
5.428301232026259,
0.028643432778134914,
7.023402278925
],
[... | [
[
5.462085,
0,
3.3445624559603855e-16
],
[
-2.476643000300596,
4.943637000023286,
3.385728015135688e-16
],
[
0,
0,
7.113927
]
] | [
11,
11,
20,
20,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782714 | 4.489 | 0 | 4 | 4 | [
"Ca",
"H",
"Na",
"O",
"Si"
] |
mp-626218 | mp-626218 | SbHO3 | # generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60878297
_cell_length_b 7.34017558
_cell_length_c 7.33924756
_cell_angle_alpha 62.44057296
_cell_angle_beta 58.78568965
_cell_angle_gamma 58.77373739
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98490400
_cell_length_b 10.75917800
_cell_length_c 10.76171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.637739870112319,
0.02179896451523181,
2.8605293813512587
],
[
4.898371181226265,
0.03266818724409267,
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],
[
0.4555673236210935,
3.0551714764840256,
1.150513397410054
],
[
1.6428104469676037,
0.01834937823714218,
-0.8095584086523477
... | [
[
6.506473645495812,
0,
-3.395637712894343
],
[
-2.3892752234251002,
6.051905751036048,
-3.395637706568487
],
[
0,
0,
7.34017558
]
] | [
51,
51,
51,
51,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.592313 | 1.1867 | 0.0158 | 43 | 43 | [
"H",
"O",
"Sb"
] |
mp-1102596 | mp-1102596 | Sm2In8Co | # generated using pymatgen
data_Sm2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65270900
_cell_length_b 4.65270900
_cell_length_c 12.15787300
_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_Sm2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65270900
_cell_length_b 4.65270900
_cell_length_c 12.15787300
_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,
8.438706702062
],
[
0,
0,
3.7191662979380005
],
[
2.3263545,
0,
10.727523557296001
],
[
-1.4244812960535206e-16,
2.3263545,
10.727523557296001
],
[
2.3263545,
0,
1.4303494427040002
],
[
-1.4244812960535206e-16,
2.3263545... | [
[
4.652709,
0,
2.848962592107041e-16
],
[
-2.848962592107041e-16,
4.652709,
2.848962592107041e-16
],
[
0,
0,
12.157873
]
] | [
62,
62,
49,
49,
49,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.324358 | 0 | 0.006435 | 123 | 123 | [
"Co",
"In",
"Sm"
] |
mp-16723 | mp-16723 | Y3Al2 | # generated using pymatgen
data_Y3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25350400
_cell_length_b 8.25350400
_cell_length_c 7.64016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25350400
_cell_length_b 8.25350400
_cell_length_c 7.64016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.9100407499999998,
4.126752,
3.696469459201724e-16
],
[
5.730122250000001,
4.126752,
6.035594749930235e-16
],
[
1.9100407499999996,
8.253504,
4.126752000000001
],
[
5.73012225,
8.253504,
4.126752000000001
],
[
7.640163,
2.8707585217919998,
... | [
[
7.640163,
0,
4.67825058145702e-16
],
[
-5.053813627674938e-16,
8.253504,
5.053813627674938e-16
],
[
0,
0,
8.253504
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.354527 | 0 | 0.003501 | 136 | 136 | [
"Y",
"Al"
] |
mp-1069057 | mp-1069057 | Sr(CoSi)2 | # generated using pymatgen
data_Sr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10384831
_cell_length_b 6.10384831
_cell_length_c 6.10384831
_cell_angle_alpha 142.27686070
_cell_angle_beta 142.27686070
_cell_angle_gamma 54.41197633
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94653800
_cell_length_b 3.94653800
_cell_length_c 10.85714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6919976960814527,
0.927274126383647,
1.776076411349755
],
[
0.6067562545855627,
2.781822379150941,
1.7760764115281844
],
[
2.132749989232647,
2.3980495819162884,
0.13906541444184004
],
[
1.1660039614343685,
1.3110469236182996,
... | [
[
3.734618416829397,
0,
-1.2758477437394597
],
[
-0.435864466162382,
3.709096505534588,
-1.2758477433826003
],
[
0,
0,
6.10384831
]
] | [
38,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.499839 | 0 | 0 | 139 | 139 | [
"Co",
"Si",
"Sr"
] |
mp-1227001 | mp-1227001 | Cd2GaCuSe4 | # generated using pymatgen
data_Cd2GaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26280552
_cell_length_b 7.26280552
_cell_length_c 7.26280552
_cell_angle_alpha 131.86796604
_cell_angle_beta 131.86796604
_cell_angle_gamma 70.43764027
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd2GaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338400
_cell_length_b 5.92338400
_cell_length_c 11.86677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7866801536229753,
1.3249554598174365,
1.215912085622632
],
[
0.5430385085494229,
3.97486637945231,
1.2159120856072598
],
[
2.164859331086199,
2.649910919634873,
4.847314845614945
],
[
0,
0,
0
],
[
3.3059436935671105,
0.7420015566069609,
... | [
[
5.408500976159752,
0,
-2.415490674369682
],
[
-1.0787823139873536,
5.299821839269747,
-2.415490674400426
],
[
0,
0,
7.26280552
]
] | [
48,
48,
31,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.765152 | 0.392 | 0.019582 | 121 | 121 | [
"Cd",
"Cu",
"Ga",
"Se"
] |
mp-27705 | mp-27705 | Li2Si | # generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63566920
_cell_length_b 6.63566920
_cell_length_c 6.63566960
_cell_angle_alpha 38.20793760
_cell_angle_beta 38.20793760
_cell_angle_gamma 38.20793633
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34348813
_cell_length_b 4.34348813
_cell_length_c 18.43071618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8077429979813147,
2.3744922801455104,
2.277696397011465
],
[
2.1024877586837656,
1.311102391821544,
7.20107672984925
],
[
1.2108289751179748,
0.7550677804458905,
3.139787326691955
],
[
4.699401781547105,
2.930526891521165,
6.338985800168761
],
[
... | [
[
4.1042759310498305,
0,
1.4215517634303583
],
[
1.80595482561525,
3.685594671967055,
1.4215517634303583
],
[
0,
0,
6.6356696
]
] | [
3,
3,
3,
3,
14,
14
] | [
1,
1,
1
] | -0.189429 | 0 | 0.047961 | 166 | 166 | [
"Li",
"Si"
] |
mp-979422 | mp-979422 | YGaAu2 | # generated using pymatgen
data_YGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86638382
_cell_length_b 4.86638382
_cell_length_c 4.86638382
_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_YGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88210600
_cell_length_b 6.88210600
_cell_length_c 6.88210600
_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
],
[
2.8096080084570403,
1.986692875256002,
4.86638382
],
[
1.404804004228521,
0.993346437628001,
2.433191910000001
],
[
4.2144120126855595,
2.980039312884004,
7.299575729999999
]
] | [
[
4.2144120126855595,
0,
2.4331919099999997
],
[
1.4048040042285184,
3.973385750512006,
2.43319191
],
[
0,
0,
4.866383819999999
]
] | [
39,
31,
79,
79
] | [
1,
1,
1
] | -0.656628 | 0 | 0.033442 | 225 | 225 | [
"Y",
"Ga",
"Au"
] |
mp-1189897 | mp-1189897 | Ba2ThS6 | # generated using pymatgen
data_Ba2ThS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54936100
_cell_length_b 5.54936100
_cell_length_c 16.18872500
_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_Ba2ThS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54936100
_cell_length_b 5.54936100
_cell_length_c 16.18872500
_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,
2.21134745755
],
[
2.7746805,
2.7746805,
10.305709957550002
],
[
2.7746805,
2.7746805,
5.883015042450001
],
[
0,
0,
13.977377542450002
],
[
0,
0,
8.0943625
],
[
2.7746805,
2.7746805,
3.3980035929815775e-16
],
[
... | [
[
5.549361,
0,
3.3980035929815775e-16
],
[
-3.3980035929815775e-16,
5.549361,
3.3980035929815775e-16
],
[
0,
0,
16.188725
]
] | [
56,
56,
56,
56,
90,
90,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.984189 | 1.5247 | 0 | 137 | 137 | [
"Ba",
"S",
"Th"
] |
mp-1157 | mp-1157 | TaNi2 | # generated using pymatgen
data_TaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53826142
_cell_length_b 4.53826142
_cell_length_c 4.53826142
_cell_angle_alpha 139.11911841
_cell_angle_beta 139.11911841
_cell_angle_gamma 59.19326696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16982600
_cell_length_b 3.16982600
_cell_length_c 7.89225400
_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
],
[
0.8535081816590055,
0.9815809916828869,
2.2900655799933647
],
[
1.7041492293602591,
1.9598646228319028,
0.034176873144940355
]
] | [
[
2.9702402028780273,
0,
-1.1070094835422648
],
[
-0.41258279185876257,
2.9414456145147905,
-1.1070094833194302
],
[
0,
0,
4.53826142
]
] | [
73,
28,
28
] | [
1,
1,
1
] | -0.334192 | 0 | 0.001449 | 139 | 139 | [
"Ta",
"Ni"
] |
mp-568006 | mp-568006 | DyFe5 | # generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.976529500000001,
2.1678736978917907,
3.7548669358591704
],
[
5.533235588650352e-16,
1.4452491319278602,
2.503244623906114
],
[
1.9765295,
3.405430446545316e-16,
2.5032447749999998
],
[
3.953059000000001,
2.8904982638557213,
... | [
[
3.953059,
0,
2.4205505255953187e-16
],
[
1.6599706765951057e-15,
4.3357473957835815,
-2.503245228281661
],
[
0,
0,
5.00648955
]
] | [
66,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.045819 | 0 | 0.000402 | 191 | 191 | [
"Dy",
"Fe"
] |
mp-27861 | mp-27861 | Ce(Re2Si)2 | # generated using pymatgen
data_Ce(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30161936
_cell_length_b 7.30161936
_cell_length_c 4.08469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.96339836
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15201600
_cell_length_b 14.00054800
_cell_length_c 4.08469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.0423450000000005,
3.2400764965684363,
3.6238796057166094
],
[
4.084690000000001,
2.765168072458257,
2.0224941131453322
],
[
2.042345,
0.7405815208507531,
2.4972319785206136
],
[
4.08469,
1.215489944960932,
4.098617471091892... | [
[
4.08469,
0,
2.5011512670046014e-16
],
[
6.401386318428692e-16,
3.9806580174191892,
-1.1805077757627764
],
[
0,
0,
7.30161936
]
] | [
58,
75,
75,
75,
75,
14,
14
] | [
1,
1,
1
] | -0.447074 | 0 | 0 | 65 | 65 | [
"Ce",
"Re",
"Si"
] |
mp-23880 | mp-23880 | FeH4(ClO)2 | # generated using pymatgen
data_FeH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71436707
_cell_length_b 5.71436707
_cell_length_c 3.72111720
_cell_angle_alpha 82.48696308
_cell_angle_beta 82.48696308
_cell_angle_gamma 97.14894850
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_FeH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56177601
_cell_length_b 8.56945201
_cell_length_c 3.72111720
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.39757906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.5946818522701975,
3.3707629016110308,
0.43863520801872186
],
[
-0.073276902262726,
4.35478459976749,
1.6490545977534319
],
[
2.9150262327037493,
1.2514738644504404,
2.8676214060328147
],
[
0.2470674781708258,
2.2354955626069,
... | [
[
3.689171915458699,
0,
-0.48654269527620364
],
[
-0.8474225850176759,
5.606258464217931,
-0.7111483709375481
],
[
0,
0,
5.714367069999999
]
] | [
26,
1,
1,
1,
1,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.306467 | 3.8026 | 0 | 12 | 12 | [
"Cl",
"Fe",
"H",
"O"
] |
mp-14254 | mp-14254 | NdAlO3 | # generated using pymatgen
data_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77424200
_cell_length_b 3.77424200
_cell_length_c 3.77424200
_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_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77424200
_cell_length_b 3.77424200
_cell_length_c 3.77424200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8871209999999998,
1.887121,
1.8871210000000003
],
[
0,
0,
0
],
[
1.887121,
0,
1.1555283461268762e-16
],
[
0,
0,
1.887121
],
[
-1.1555283461268762e-16,
1.887121,
1.1555283461268762e-16
]
] | [
[
3.774242,
0,
2.3110566922537524e-16
],
[
-2.3110566922537524e-16,
3.774242,
2.3110566922537524e-16
],
[
0,
0,
3.774242
]
] | [
60,
13,
8,
8,
8
] | [
1,
1,
1
] | -3.64498 | 2.9421 | 0.027491 | 221 | 221 | [
"Nd",
"Al",
"O"
] |
mp-554994 | mp-554994 | Ta2Tl3Cu3S8 | # generated using pymatgen
data_Ta2Tl3Cu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30147182
_cell_length_b 10.30147182
_cell_length_c 7.44226537
_cell_angle_alpha 83.81463581
_cell_angle_beta 83.81463581
_cell_angle_gamma 31.45396645
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ta2Tl3Cu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.83165599
_cell_length_b 5.58450600
_cell_length_c 7.44226537
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.42691857
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.15147082869883,
2.294622110594031,
6.470129708976433
],
[
4.461835196365025,
5.100871891765281,
0.8220140451675194
],
[
3.6525437669350564,
1.5694199687226769,
2.5612282695959014
],
[
1.5535517309323044,
5.826074033636636,
5.408775247358717
],
[
... | [
[
5.3754455562027585,
0,
-1.5137015265436395
],
[
-0.22580298756663936,
7.395494002359312,
-0.801869883069982
],
[
0,
0,
10.30147182
]
] | [
73,
73,
81,
81,
81,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.912701 | 1.9486 | 0 | 5 | 5 | [
"Cu",
"S",
"Ta",
"Tl"
] |
mp-977555 | mp-977555 | MgNbRh2 | # generated using pymatgen
data_MgNbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46720790
_cell_length_b 4.46720790
_cell_length_c 4.46720790
_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_MgNbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31758600
_cell_length_b 6.31758600
_cell_length_c 6.31758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.579143683591023,
1.8237299883216644,
4.4672079
],
[
0,
0,
0
],
[
3.8687155253865346,
2.7355949824824957,
6.700811850000001
],
[
1.2895718417955115,
0.9118649941608318,
2.23360395
]
] | [
[
3.868715525386534,
0,
2.2336039500000004
],
[
1.2895718417955115,
3.647459976643327,
2.2336039500000004
],
[
0,
0,
4.4672079
]
] | [
12,
41,
45,
45
] | [
1,
1,
1
] | -0.490099 | 0 | 0 | 225 | 225 | [
"Mg",
"Nb",
"Rh"
] |
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