pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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1.982486176852603... | [
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[
0.7984181475,
0.07039336125546566,
0.26356498825354946
]
] | [
[
3.19367259,
0,
1.9555604574340685e-16
],
[
-2.149885320736561e-16,
3.511029175486997,
-0.9249143963051399
],
[
0,
0,
7.02985868
]
] | [
62,
62,
5,
5
] | [
1,
1,
1
] | alex<agm001418024> | Cmcm | B-Sm | 0.077062 | null | null | 0.000316 | 3,026.214393 | 77.743095 |
[
[
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4.516416063940728,
2.0553458675000003
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[
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6.166037602499999
],
[
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3.8231721129384435,
4.566241552770749
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[
2.3092674624126257,
1.4330569880310466,
3.6551419172292507
... | [
[
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0,
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[
-2.309267442494313,
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3.515432868159323e-16
],
[
0,
0,
8.22138347
]
] | [
57,
57,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002142043> | Cmcm | Au-Cd-La | 0 | null | null | 0.000256 | 1,640.54201 | 56.092117 |
[
[
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3.475361680970931,
2.220446049250313e-16
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[
0,
0,
0
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[
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1.424079075780731
],
[
-0.8221924705153423,
6.369345490599942,
-1.4240791325331483
],
[
-1.6383012035759665e-8,
8.694856... | [
[
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2.8376209300000004
],
[
1.638301207793616,
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],
[
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4.633815574627908,
0
]
] | [
57,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002261449> | F-43m | Au-Cd-La | 0.05335 | null | null | 0.000001 | 1,313.154532 | 88.534111 |
[
[
0,
0,
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],
[
0,
0,
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[
-2.413951445,
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-5.682729371351792
],
[
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-1.3936955165814364,
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],
[
-2.4139514450000004,
-1.3936955165814364,
-12.4435139... | [
[
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],
[
-2.4139514449999995,
4.181086549744308,
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],
[
0,
0,
-13.52156923
]
] | [
57,
57,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003435419> | P6_3/mmc | Au-Cd-La | 0.006501 | null | null | 0.000152 | 1,376.218167 | 72.789665 |
[
[
-5.408885952877073,
-4.741744816586016,
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],
[
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[
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],
[
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-0.7390429431647865,
-0.981165360109802... | [
[
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],
[
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0,
-1.1173062456206297
],
[
0,
0,
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]
] | [
57,
57,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003301299> | R-3m | Au-Cd-La | 0.050281 | null | null | -0.000001 | 1,188.262893 | 97.996933 |
[
[
0,
0,
0
],
[
2.133087775,
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],
[
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2.8859254636299485,
2.7170671509350885
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[
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0.7666993706933358,
3.183448787414154
],
[
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1.3324897561591054,
... | [
[
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0,
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],
[
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4.218415219789054,
-1.0159598946103403
],
[
0,
0,
9.26572081
]
] | [
57,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003461532> | Cmmm | Au-Cd-La | 0.006053 | null | null | -0.000004 | 1,434.200752 | 60.964725 |
[
[
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-1.3840728746670121,
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],
[
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[
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1.3840728746670115,
-4.57460478
],
[
-0.9256755725636787,
-1.34660995271674,
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],
[
... | [
[
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],
[
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0,
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],
[
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-5.536291498668048,
-6.210802475181204
]
] | [
57,
57,
57,
57,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003433529> | Fmmm | Au-Cd-La | 0.029888 | null | null | 0.000143 | 1,629.000773 | 68.292854 |
[
[
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-2.471205138033914,
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],
[
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2.471205138033914,
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[
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6.1947276049765705
],
[
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-5.364791475434442,
5.463141907511713
],
[
-5.430547659... | [
[
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0,
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],
[
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7.413615414101742,
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],
[
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4.280252854999998
]
] | [
57,
57,
48,
48,
48,
48,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003349604> | P-62m | Au-Cd-La | 0.060949 | null | null | -0.000038 | 1,509.172281 | 54.753475 |
[
[
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1.939900895,
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],
[
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],
[
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3.87980179,
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],
[
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0,
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],
[
1.401045265646013,
7.30254... | [
[
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0,
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],
[
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7.75960358,
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],
[
0,
0,
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]
] | [
57,
57,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003752464> | Cmcm | Au-Cd-La | 0.03373 | null | null | 0.000111 | 1,543.075718 | 48.534657 |
[
[
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],
[
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[
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],
[
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1.0596386125051291,
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],
[
... | [
[
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0,
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[
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4.921543179673528,
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],
[
0,
0,
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]
] | [
71,
71,
29,
29,
29,
29
] | [
1,
1,
1
] | mp-1025122 | Imma | Cu-Lu | 0 | 0 | null | -0.000129 | 2,426.796421 | 92.543365 |
[
[
0,
0,
0
],
[
-2.975792118965525,
-2.0483083349817477,
-4.981831270607491
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[
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-3.1273894062233247,
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],
[
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-0.9692272637401704,
-2.640153539566599
]
] | [
[
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],
[
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0,
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],
[
0,
0,
-5.27356962
]
] | [
57,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002331884> | R-3m | Au-Cd-La | 0.00242 | null | null | -0.000096 | 1,504.33938 | 64.411186 |
[
[
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0,
0
],
[
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[
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2.370056785559763
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[
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-1.6170138370128053,
1.2382170693101553
],
[
1.4698025959522754,
1.61701383701280... | [
[
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],
[
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0,
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],
[
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4.074490105392841,
6.002770980559763
]
] | [
57,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002915920> | I4/mmm | Au-Cd-La | 0.007025 | null | null | -0.000093 | 1,474.022383 | 69.250832 |
[
[
0,
0,
0
],
[
-6.735449511738445,
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[
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[
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-3.2212873906405775,
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],
[
-2.623226831633976,
-1.60982986946... | [
[
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],
[
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0,
-1.6639887401626623
],
[
0,
0,
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] | [
57,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003537847> | R-3m | Au-Cd-La | 0.069843 | null | null | -0.000036 | 1,168.106917 | 91.314568 |
[
[
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],
[
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0,
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[
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2.02390916,
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[
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2.02390916,
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],
[
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0,
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],
[
... | [
[
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0,
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],
[
-2.4785738745590083e-16,
4.04781832,
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],
[
0,
0,
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]
] | [
39,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002378879> | P4/mmm | P-Pd-Y | 0 | null | null | -0 | 7,125.869139 | 137.579239 |
[
[
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0
],
[
0,
0,
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[
0,
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[
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[
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[
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],
[
-2.085706... | [
[
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],
[
-2.0857066999999994,
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],
[
0,
0,
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]
] | [
39,
39,
39,
39,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002233854> | P6_3/mmc | P-Pd-Y | 0.012533 | null | null | 0.000001 | 5,481.588701 | 99.782204 |
[
[
0,
0,
0
],
[
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],
[
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1.1979468621433544,
2.0749048300000004
]
] | [
[
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0,
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],
[
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[
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-3.593840586430064,
2.074904829999999
]
] | [
39,
15,
46
] | [
1,
1,
1
] | alex<agm002179183> | P-6m2 | P-Pd-Y | 0.023238 | null | null | 0.000557 | 5,481.588701 | 105.739182 |
[
[
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[
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[
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],
[
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],
... | [
[
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],
[
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0,
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],
[
-0.26586356226802965,
3.84332019794019,
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]
] | [
39,
39,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002305919> | I4_1md | P-Pd-Y | 0.046472 | null | null | 0.000022 | 5,481.588701 | 102.69577 |
[
[
0,
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],
[
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],
[
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],
[
-1.4928489503314855,
3.6946126562331436,
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... | [
[
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[
1.4928489503314855,
4.222414464266451,
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],
[
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4.222414464266451,
0
]
] | [
71,
71,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002268165> | Fd-3m | Cu-Lu | 0.07968 | null | null | -0.000015 | 2,426.796421 | 99.062103 |
[
[
0,
0,
-3.77626226
],
[
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[
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[
-2.0897031150000003,
1.2064906559716493,
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],
[
-2.0897031150000003,
1.2064906559716493,
-1.88813113
],
[
-2.0... | [
[
-2.0897031150000003,
-3.6194719679149485,
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],
[
-2.0897031149999994,
3.6194719679149485,
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],
[
0,
0,
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]
] | [
39,
39,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002179184> | P6_3/mmc | P-Pd-Y | 0.021931 | null | null | -0.000076 | 5,481.588701 | 105.872139 |
[
[
0,
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0
],
[
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],
[
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[
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],
[
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2.... | [
[
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0,
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],
[
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5.618033156745342,
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],
[
0,
0,
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]
] | [
39,
15,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003475490> | Immm | P-Pd-Y | 0.025828 | null | null | 0 | 7,033.990555 | 119.397736 |
[
[
-4.634771673632833e-16,
2.3065446983992977,
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[
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[
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] | [
[
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[
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3.075392931199064,
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],
[
-2.1746311964640315,
3.075392931199064,
0
]
] | [
69,
8,
9
] | [
1,
1,
1
] | alex<agm002176494> | F-43m | F-O-Tm | 0.082826 | null | null | -0 | 2,746.961338 | 136.254257 |
[
[
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0,
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[
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[
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[
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[
1.8958841299999998,
1.89588413,
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],
... | [
[
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0,
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],
[
-2.3217884313587644e-16,
3.79176826,
2.3217884313587644e-16
],
[
0,
0,
5.40250582
]
] | [
69,
69,
8,
8,
9,
9
] | [
1,
1,
1
] | alex<agm002176491> | P4/nmm | F-O-Tm | 0.037324 | null | null | 0.000004 | 2,746.961338 | 126.560799 |
[
[
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0,
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],
[
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[
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1,
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1,
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] | mp-1209248 | P-3m1 | Al-Mo-O-Rb | 0 | 3.8624 | null | null | 3,748.919605 | 41.409817 |
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4.36922008500... | [
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] | alex<agm004582002> | C2/m | Er-Na-O-Pd | 0.090913 | null | null | 0.000016 | 3,361.308831 | 83.882378 |
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] | alex<agm004625345> | C2/m | Er-Na-O-Pd | 0.064879 | null | null | 0.006379 | 3,252.742356 | 79.333244 |
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] | mp-1208820 | Pnn2 | Lu-O-Sr-Ta | 0.000148 | 3.4697 | null | 0.000033 | 3,164.572548 | 128.412628 |
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] | mp-1207960 | P2_1/c | Mg-O-Ti-Tm | 0.017065 | 3.246 | null | 0.000003 | 2,340.007595 | 160.984741 |
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] | alex<agm002365462> | C2/m | Mg-O-Ti-Tm | 0.09337 | null | null | -0.000006 | 2,340.007595 | 144.984055 |
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] | mp-1208833 | I4/mmm | Cu-La-O-Sr-Tl | 0.084472 | 0 | null | null | 3,637.158223 | 92.160469 |
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] | alex<agm001282251> | Immm | Cu-Lu | 0.061685 | null | null | 0 | 2,927.217065 | 65.281372 |
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] | mp-1218170 | P4mm | Cu-La-O-Sr-Tl | 0.023888 | 0 | null | null | 3,755.364714 | 104.939011 |
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] | mp-1208525 | P4/mmm | Cu-O-Pb-Sr-Y | 0.052505 | 0 | null | 0.00001 | 1,937.508323 | 108.896095 |
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1.9040766... | [
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] | mp-1209003 | P6_3/mcm | Ru-Sc | 0.04397 | 0 | null | 0.00039 | 6,509.954515 | 118.478264 |
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] | alex<agm003262036> | Cmmm | Ru-Sc | 0.089484 | null | null | 0.000029 | 6,509.954515 | 120.201416 |
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] | alex<agm003218483> | C2/c | Ru-Sc | 0.063088 | null | null | 0 | 6,509.954515 | 114.564751 |
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1,
1
] | alex<agm003188432> | Imma | Ru-Sc | 0.08467 | null | null | -0 | 6,922.481018 | 141.378143 |
[
[
1.8558534116686995,
1.207904885,
0.6242046515078051
],
[
1.3922414051678618,
3.623714655,
6.00898048156512
],
[
0.9193575820885715,
1.207904885,
3.967991287892386
],
[
2.3287372347479898,
3.623714655,
2.6651938451805393
],
[
2.996289351851383,
... | [
[
3.2480948168365615,
0,
-0.7525622869270754
],
[
-2.9585137021794034e-16,
4.83161954,
2.9585137021794034e-16
],
[
0,
0,
7.38574742
]
] | [
21,
21,
21,
21,
44,
44
] | [
1,
1,
1
] | alex<agm003199143> | Cmcm | Ru-Sc | 0.048032 | null | null | 0 | 6,352.244327 | 102.529083 |
[
[
1.6550381014450184,
0.2959889009576172,
4.485185592911675
],
[
-1.853033034570013e-8,
5.562153261249283,
1.3336321979116754
],
[
1.565722651676153e-8,
2.509084993929578,
0.2074043592356292
],
[
1.6550380672574616,
3.3490571682773225,
3.3589577542356297
... | [
[
3.31007617,
0,
2.026837093262215e-16
],
[
-1.6550380870853119,
5.8581421622069,
3.727484717079314e-16
],
[
0,
0,
6.30310679
]
] | [
21,
21,
21,
21,
44,
44
] | [
1,
1,
1
] | alex<agm002132163> | Cmc2_1 | Ru-Sc | 0.098904 | null | null | -0 | 6,352.244327 | 101.569809 |
[
[
0.0009387662557588341,
5.329910867630157,
2.3174693875000005
],
[
1.7500073170695176,
0.757980180404857,
6.9524081625
],
[
0.00036658670751384413,
1.6487601550376982,
0.5601393033669126
],
[
1.7505794966177626,
4.439130892997316,
8.709738246633089
],
... | [
[
3.50011551,
0,
2.143202627983753e-16
],
[
-1.7491694266747237,
6.087891048035014,
3.878575081174505e-16
],
[
0,
0,
9.26987755
]
] | [
71,
71,
71,
71,
71,
71,
29,
29
] | [
1,
1,
1
] | alex<agm002267561> | Cmcm | Cu-Lu | 0.036361 | null | null | 0.003894 | 2,927.217065 | 70.823624 |
[
[
0.9960850849999996,
6.8831386142243005,
2.8114472274434847
],
[
2.9882552550000003,
0.1453568057756994,
5.640823072556516
],
[
0.9960850849999998,
3.3688909042243003,
1.4146879225565163
],
[
2.988255255,
3.659604515775699,
7.037582377443485
],
[
... | [
[
3.98434034,
0,
2.4397048220473386e-16
],
[
-4.3037122094624157e-16,
7.02849542,
4.3037122094624157e-16
],
[
0,
0,
8.4522703
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002184068> | Pnma | Ru-Sc | 0.060708 | null | null | -0 | 6,352.244327 | 110.315651 |
[
[
-3.0033908459465155,
-0.7876794050837588,
2.168535537598472
],
[
-2.786503383798556,
2.963235625648994,
1.870901092730154
],
[
-2.1314795861494376,
0.7876794050837577,
-0.5161485130587775
],
[
-2.348367048297398,
-2.9632356256489945,
-0.21851406819045938... | [
[
-2.4082030744865013,
-4.351112441130472,
-2.0894151609206126
],
[
0,
0,
5.39418921
],
[
-2.7266673576094527,
4.351112441130472,
-1.6523870245396939
]
] | [
21,
21,
21,
21,
44,
44
] | [
1,
1,
1
] | alex<agm002184067> | I4/mcm | Ru-Sc | 0.038726 | null | null | -0 | 6,352.244327 | 104.168221 |
[
[
2.071420057175981,
-1.144754368430482,
1.410723241395123
],
[
1.0616118263066059,
1.1447543684304817,
3.869777808380997
],
[
0,
0,
0
]
] | [
[
0.23578938489474305,
-3.1241466273031113,
0.8594973302238794
],
[
3.133031883482587,
0,
-0.8594973302238794
],
[
-0.23578938489474305,
3.1241466273031113,
5.28050104977612
]
] | [
21,
21,
44
] | [
1,
1,
1
] | alex<agm002238526> | I4/mmm | Ru-Sc | 0 | null | null | -0.000013 | 6,352.244327 | 102.070251 |
[
[
0,
0,
0
],
[
-1.1102230246251565e-16,
3.1822098655303375,
5.105097983237882e-16
],
[
-0.7500540583584108,
5.834051420138953,
-1.2991317374999998
],
[
1.5001081167168222,
5.834051420138953,
1.0210195966475765e-15
],
[
-0.7500540583584108,
5.83... | [
[
1.5001081167168224,
4.242946487373784,
2.5982634750000004
],
[
1.5001081167168224,
4.242946487373784,
-2.5982634749999995
],
[
-3.0002162334336444,
4.242946487373784,
0
]
] | [
21,
21,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002184779> | Fd-3m | Ru-Sc | 0.043596 | null | null | 0.000313 | 7,363.220173 | 203.664063 |
[
[
-1.0723050973690598,
0.8995713248791481,
-3.5731254441806133
],
[
-1.2911542378474352,
-2.1988265109669327,
-4.302372590956897
],
[
-2.128764370140864,
-0.8995713248791491,
-1.279837043862744
],
[
0,
0,
0
]
] | [
[
-3.201069467509923,
0,
0.9606500419566427
],
[
-0.6187609918150531,
4.3976530219338645,
-2.0618298361295633
],
[
0.6187609918150531,
-4.3976530219338645,
-3.751782693870437
]
] | [
21,
21,
21,
44
] | [
1,
1,
1
] | alex<agm003190867> | Immm | Ru-Sc | 0.025636 | null | null | 0.000088 | 5,999.315057 | 88.045403 |
[
[
1.8716723713273722e-8,
4.720608428520764,
6.332776905
],
[
1.8446875815947599,
0.7283628459783257,
2.110925635
],
[
8.76537615494985e-11,
1.5333798582166458,
7.902424645954002
],
[
1.8446876002238302,
3.915591416282444,
0.5412778940459987
],
[
1.... | [
[
3.6893752,
0,
2.2590907647668133e-16
],
[
-1.8446875996885166,
5.4489712744990895,
3.522544912596861e-16
],
[
0,
0,
8.44370254
]
] | [
21,
21,
21,
21,
21,
21,
44,
44
] | [
1,
1,
1
] | alex<agm002313807> | Cmcm | Ru-Sc | 0.01302 | null | null | -0.000007 | 5,999.315057 | 85.413696 |
[
[
5.212965195653915,
0.2562114123523863,
2.1149959550000004
],
[
1.9598633959597875,
1.2348450755836542,
0.5099328849364236
],
[
1.9598633959597875,
1.2348450755836542,
3.7200590250635766
],
[
4.9089257709597875,
2.214021659416346,
4.739924794936424
],
... | [
[
5.89812475,
0,
3.6115597980296416e-16
],
[
-4.223643607703533e-16,
6.89773347,
4.223643607703533e-16
],
[
0,
0,
8.45998382
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003220718> | Pnma | Ru-Sc | 0.00253 | null | null | -0.000023 | 5,999.315057 | 82.815872 |
[
[
1.1001429524999997,
3.3776294836121488,
1.2692909361327764
],
[
3.3004288575,
1.9007485063878513,
5.667788793867223
],
[
3.3004288575,
0.7384404886121487,
2.199248928867224
],
[
1.1001429524999997,
4.539937501387851,
4.737830801132777
],
[
1.1001... | [
[
4.40057181,
0,
2.694573090767287e-16
],
[
-3.23207435507167e-16,
5.27837799,
3.23207435507167e-16
],
[
0,
0,
6.93707973
]
] | [
71,
71,
71,
71,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002267558> | Pnma | Cu-Lu | 0.014269 | null | null | 0 | 2,673.718833 | 92.935471 |
[
[
-5.756675263084555e-11,
1.415563794875489,
2.240528892962263
],
[
1.6580810548580813,
3.489773479653782,
0.2322489038552002
],
[
1.658081055,
0,
1.0152818283663083e-16
],
[
-6.933051853839294e-11,
1.7048348035271639,
5.367474999989554
],
[
1.6580... | [
[
3.31616211,
0,
2.0305636567326165e-16
],
[
-1.6580810552112493,
5.194608283180946,
-2.072401796155246
],
[
0,
0,
7.6721257
]
] | [
21,
21,
21,
21,
21,
44
] | [
1,
1,
1
] | alex<agm003198665> | C2/m | Ru-Sc | 0.031329 | null | null | 0.001529 | 5,585.60834 | 78.4627 |
[
[
-4.617493683014232,
0,
-6.07904635273444
],
[
0.4911107347495962,
-0.8506287451059248,
-3.508520719116184
],
[
-1.817636107198625,
-3.1482380866418134,
-2.3270660101189127
],
[
-0.9822214698258062,
0,
-7.364309169116184
],
[
-4.961797585310839,
... | [
[
-3.63527221439725,
-6.296476173283627,
-2.5705256344730243
],
[
-3.6352722119796006,
6.296476173283627,
-2.5705256327634878
],
[
7.27054442637685,
0,
-2.5705256327634878
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-1208911 | I-43d | As-Sm | 0.031826 | 0 | null | 0.000041 | 3,344.840408 | 60.513599 |
[
[
-3.1852762894727144e-16,
5.164398735398075,
4.440892098500626e-16
],
[
0,
0,
0
]
] | [
[
1.2172604555170699,
3.442932490265383,
2.1083569550000005
],
[
1.2172604555170699,
3.442932490265383,
-2.1083569549999996
],
[
-2.4345209110341393,
3.442932490265383,
0
]
] | [
62,
33
] | [
1,
1,
1
] | mp-1738 | Fm-3m | As-Sm | 0 | 0 | null | 0.000008 | 3,399.311795 | 61.924427 |
[
[
0,
0,
0
],
[
-2.028043665,
-1.1708915559160653,
-1.6962302877877935
],
[
-2.0280436650000007,
1.1708915559160653,
-5.921851522212204
]
] | [
[
-2.0280436650000007,
-3.5126746677481964,
-4.967274365746635e-16
],
[
-2.0280436649999998,
3.5126746677481964,
2.4836371828733173e-16
],
[
0,
0,
-7.61808181
]
] | [
22,
53,
53
] | [
1,
1,
1
] | mp-1207060 | P-3m1 | I-Ti | 0.051933 | 0 | null | null | 4,292.255166 | 5.019104 |
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