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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[
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[
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[
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2.075222086... | [
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[
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[
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003330367> | Cmcm | Pd-Si-Sm | 0.031848 | null | null | 0.000001 | 4,257.450615 | 96.394821 |
[
[
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1.274664464328753,
4.8536185034940615
],
[
1.9794542826369534,
3.4919201256808288,
0.014065159038965486
],
[
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1.4356650106987394,
0.9146385225322788
],
[
1.9794542825058996,
3.330919579310842,
3.9530451400007... | [
[
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0,
2.4241323235675927e-16
],
[
-1.979454256120017,
4.766584590009582,
-2.183109707466973
],
[
0,
0,
7.05079337
]
] | [
62,
62,
14,
14,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003309590> | C2/m | Pd-Si-Sm | 0.076466 | null | null | -0.000237 | 5,239.189175 | 115.030991 |
[
[
0,
0,
0
],
[
-9.227400065413212e-17,
1.5069487907595378,
2.61011187
],
[
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-1.5069487907595378,
2.61011187
],
[
1.888444,
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2.61011187
],
[
1.8884439999999998,
2.2604231861393065,
1.3050559350000... | [
[
3.776888,
0,
2.312676899969024e-16
],
[
-2.7682200196239634e-16,
4.520846372278613,
2.6101118700000008
],
[
2.7682200196239634e-16,
-4.520846372278613,
2.610111869999999
]
] | [
65,
31,
31,
27,
27,
27
] | [
1,
1,
1
] | mp-568687 | P6/mmm | Co-Ga-Tb | 0.014656 | 0 | null | 0.015622 | 2,599.011795 | 139.293594 |
[
[
1.9960695199999998,
2.15712295,
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],
[
1.99606952,
0,
1.559738800320624
],
[
0,
0,
9.480067066942416
],
[
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2.15712295,
3.92514790709592
],
[
1.99606952,
0,
4.70031272867952
],
[
0,
0,
... | [
[
3.99213904,
0,
2.444480148543594e-16
],
[
-2.641713716084796e-16,
4.3142459,
2.641713716084796e-16
],
[
0,
0,
10.9916208
]
] | [
62,
62,
62,
62,
14,
14,
14,
46
] | [
1,
1,
1
] | alex<agm003553305> | Pmm2 | Pd-Si-Sm | 0.051491 | null | null | 0.000737 | 3,534.935202 | 75.094948 |
[
[
0,
0,
0
],
[
3.7721222234120804,
4.263189682632439,
7.4333726310281385
],
[
1.240303841186911,
1.46090790765714,
2.5302323469084573
],
[
0.6400279261831335,
2.8620487951447897,
4.374340204398544
],
[
3.127718292038398,
3.1262537924627014,
... | [
[
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0,
1.2149245691395083
],
[
1.280055852366267,
5.724097590289579,
2.408110178797088
],
[
0,
0,
6.34057023
]
] | [
62,
14,
14,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003475364> | Immm | Pd-Si-Sm | 0.062246 | null | null | 0 | 6,470.195537 | 130.69368 |
[
[
2.5769265800074357e-10,
0.7262185077293798,
5.7257437499999995
],
[
2.1859600016837293,
4.745013488062051,
1.9085812500000006
],
[
1.3788715038803647e-9,
3.8858768702269146,
7.2750231282
],
[
2.1859600005625506,
1.5853551255645169,
0.3593018718000003
]... | [
[
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0,
2.677028917064148e-16
],
[
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5.471231995791431,
3.60766068182524e-16
],
[
0,
0,
7.634325
]
] | [
20,
20,
50,
50,
50,
50,
45,
45
] | [
1,
1,
1
] | mp-11959 | Cmcm | Ca-Rh-Sn | 0 | 0 | 66.071842 | -0 | 3,320.771234 | 66.54583 |
[
[
2.265036558915511,
1.8978037875,
7.994779690540938
],
[
5.167806508915511,
5.6934113625,
4.424704684459064
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[
3.5405033410844884,
5.6934113625,
0.2848765594590631
],
[
0.6377333910844889,
1.8978037875,
3.854951565540938
],
[
5.092464708475468,
... | [
[
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0,
3.5548679279286226e-16
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[
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7.59121515,
4.648278667543198e-16
],
[
0,
0,
8.27965625
]
] | [
20,
20,
20,
20,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003627791> | Pnma | Ca-Rh-Sn | 0.081012 | null | null | -0 | 3,320.771234 | 62.269909 |
[
[
2.220446049250313e-16,
5.720352404529459,
1.4067245346360834e-15
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[
0,
0,
0
],
[
0,
2.860176202264729,
4.813176623930104e-16
],
[
4.440892098500626e-16,
8.580528606794187,
1.1474514771681044e-15
]
] | [
[
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[
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3.813568269686306,
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[
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3.813568269686306,
0
]
] | [
20,
50,
45,
45
] | [
1,
1,
1
] | mp-861935 | Fm-3m | Ca-Rh-Sn | 0.013425 | 0 | null | -0.00001 | 5,201.717503 | 123.264885 |
[
[
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[
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[
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0
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[
0,
0,
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[
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],
[
-2.25439231... | [
[
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],
[
-2.2543923149999996,
3.904722029772821,
2.7608343325871416e-16
],
[
0,
0,
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]
] | [
20,
20,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002260416> | P6_3/mmc | Ca-Rh-Sn | 0.065135 | null | null | 0 | 5,201.717503 | 84.826775 |
[
[
1.67562139,
1.67562139,
3.329501545
],
[
1.67562139,
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2.052044371846339e-16
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[
0,
0,
5.20492246576799
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[
0,
0,
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]
] | [
[
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[
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3.35124278,
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],
[
0,
0,
6.65900309
]
] | [
20,
50,
45,
45
] | [
1,
1,
1
] | alex<agm001128150> | P4/mmm | Ca-Rh-Sn | 0.088542 | null | null | -0.000431 | 5,201.717503 | 109.786217 |
[
[
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2.24246509,
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[
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0,
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[
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2.24246509,
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[
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0,
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[
0,
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],
[
2.24246509,
2.24... | [
[
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0,
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],
[
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4.48493018,
2.7462276946681814e-16
],
[
0,
0,
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]
] | [
20,
20,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002260429> | P4/nmm | Ca-Rh-Sn | 0.010262 | null | null | -0.000021 | 4,101.35139 | 60.309566 |
[
[
1.711405516075424,
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[
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[
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],
[
-0.1318618226253319,
-4.35329456151751,
-0.339642477165928... | [
[
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0,
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[
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],
[
-4.263337514701534,
0,
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]
] | [
20,
20,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002260431> | C2/m | Ca-Rh-Sn | 0.058457 | null | null | 0.000037 | 4,101.35139 | 56.752163 |
[
[
2.001269316844277,
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[
3.5480176954201634,
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],
[
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],
[
3.8745294163295707,
0.19851816165596442,
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],... | [
[
2.0572923941229613,
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[
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],
[
0,
0,
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]
] | [
20,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002203926> | I-42m | Ca-Rh-Sn | 0 | null | null | -0 | 3,859.848277 | 89.825897 |
[
[
-2.3917496488780334,
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[
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[
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],
[
-5.574001927818116,
-2.1744651872177463,
-3.171402688421628... | [
[
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],
[
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0,
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],
[
0,
0,
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] | [
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65,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-1217733 | R3m | Co-Ga-Tb | 0 | 0 | null | 0.070437 | 2,670.271886 | 170.015503 |
[
[
4.38710058,
3.892550632289344,
3.5206062683141566
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[
1.4623668599999997,
2.6891339643483274,
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],
[
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5.564580146023503
],
[
1.4623668599999995,
5.913710545811295,
3.1912746516819923
],
[
4... | [
[
5.84946744,
0,
3.581765788556331e-16
],
[
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6.581684596637671,
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],
[
0,
0,
6.61490549
]
] | [
20,
20,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002203923> | Cmcm | Ca-Rh-Sn | 0.098804 | null | null | 0.000002 | 3,781.2976 | 80.091316 |
[
[
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[
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[
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],
[
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0,
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[
-5.549454965869785,
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-8.8... | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
20,
20,
50,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002203217> | R-3m | Ca-Rh-Sn | 0 | null | null | -0.000002 | 5,476.7491 | 90.769783 |
[
[
3.0548014285144363,
3.6820639815951894,
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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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],
[
2.331902397566506,
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],
[
0,
0,
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]
] | [
20,
20,
20,
20,
50,
50,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002259846> | C2/m | Ca-Rh-Sn | 0 | null | null | 0.000275 | 3,147.225264 | 48.469833 |
[
[
0,
0,
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],
[
0,
0,
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],
[
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],
[
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0,
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],
[
2.375482545,
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],
[
2.375482545,
2.375482545,
... | [
[
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0,
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],
[
-2.9091270951646587e-16,
4.75096509,
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],
[
0,
0,
12.57832633
]
] | [
20,
20,
50,
50,
50,
50,
50,
50,
50,
50,
45
] | [
1,
1,
1
] | alex<agm003534267> | P4/mmm | Ca-Rh-Sn | 0.050798 | null | null | 0.000002 | 2,174.340748 | 47.39402 |
[
[
2.2927097749999996,
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[
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[
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],
[
2.292709775,
2.270231466279331,
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],
[
0,
0,... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
20,
20,
20,
20,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002259840> | P4/mbm | Ca-Rh-Sn | 0.076035 | null | null | 0.000053 | 4,835.110471 | 62.818367 |
[
[
1.1541196537809213,
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[
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[
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],
[
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],
[
2.298640167010871,
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... | [
[
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0,
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],
[
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],
[
0,
0,
5.7747879
]
] | [
20,
20,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002259841> | Immm | Ca-Rh-Sn | 0.022284 | null | null | -0.000015 | 4,835.110471 | 63.199276 |
[
[
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[
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[
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],
[
2.4190189318480413,
1.0262201977166503,
-2.9664540773303... | [
[
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],
[
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0,
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],
[
-2.683887576309676,
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]
] | [
20,
20,
50,
50,
50,
50,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003365648> | Fmmm | Ca-Rh-Sn | 0.051602 | null | null | 0 | 4,671.424237 | 94.085083 |
[
[
5.141695369328354,
4.333691172893869,
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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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],
[
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7.45449488,
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],
[
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0,
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]
] | [
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20,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003334853> | Cmce | Ca-Rh-Sn | 0 | null | null | 0 | 4,697.464819 | 91.835922 |
[
[
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2.04821596,
7.413787617573265
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[
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0,
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[
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[
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],
[
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0,
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],
[
2.04821596... | [
[
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0,
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],
[
-2.508341119376523e-16,
4.09643192,
2.508341119376523e-16
],
[
0,
0,
9.73738441
]
] | [
65,
65,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002333253> | P4/nmm | Co-Ga-Tb | 0.031848 | null | null | 0.000304 | 2,584.713337 | 108.884987 |
[
[
0.8192113773930682,
0,
5.066753482085608
],
[
3.7280533043342876,
0,
8.671014218955785
],
[
2.273632340863678,
2.35766001,
-0.3299931144793032
],
[
0.398008708633431,
2.35766001,
2.3736400748462043
],
[
4.149255973093925,
2.35766001,
11.3... | [
[
4.547264681727356,
0,
-0.6599862289586067
],
[
-2.887300784724217e-16,
4.71532002,
2.887300784724217e-16
],
[
0,
0,
14.39775393
]
] | [
20,
20,
20,
50,
50,
50,
50,
50,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002260755> | Cmmm | Ca-Rh-Sn | 0.062245 | null | null | 0.000049 | 2,728.046741 | 53.674458 |
[
[
-1.7134683861296047,
-3.9600410238679484,
-5.931312171334916
],
[
2.449619795987493,
-6.374548366296459,
-1.2390394699707095
],
[
1.5263689829792717,
-4.898315535145827,
-4.434948322087906
],
[
0.23649207845341644,
-1.3963827137539837,
-8.89996382860128
... | [
[
5.182607250303651,
0,
-1.4971786059531274
],
[
0.6524216199470657,
-6.770901143008514,
2.258411257246068
],
[
-5.182607250303651,
0,
-8.221421964046872
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
45
] | [
1,
1,
1
] | alex<agm003528963> | C2/m | Ca-Rh-Sn | 0.049714 | null | null | -0 | 2,547.928397 | 29.015942 |
[
[
0,
0,
0
],
[
4.0547371,
1.7012147461978109,
2.9465903750000004
],
[
4.0547371,
-1.7012147461978109,
2.946590375
],
[
2.0273685500000003,
-2.5518221192967157,
4.419885562499999
],
[
2.02736855,
-1.6078004269096495e-16,
2.946590375
],
[... | [
[
4.0547371,
0,
2.4828104054495105e-16
],
[
-3.125080790390138e-16,
5.103644238593431,
2.946590375000001
],
[
3.125080790390138e-16,
-5.103644238593431,
2.946590374999999
]
] | [
20,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002260420> | P6/mmm | Ca-Rh-Sn | 0.009469 | null | null | 0.000044 | 4,963.577325 | 99.309204 |
[
[
0,
0,
0
],
[
1.34369016036156,
1.5337242049794098,
3.7052260274274462
],
[
2.8149704249884695,
-1.53372420497941,
1.2744645155918355
],
[
2.982265905456591,
1.0306350717701043,
1.735781798019282
],
[
1.1763946798934384,
-1.0306350717701043,
... | [
[
0.5469181342237248,
-4.122540287080417,
1.508126946980718
],
[
4.158660585350029,
0,
-1.508126946980718
],
[
-0.5469181342237248,
4.122540287080417,
4.979690543019283
]
] | [
20,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002141713> | I4/mmm | Ca-Rh-Sn | 0.034482 | null | null | 0.00007 | 4,317.066307 | 75.976097 |
[
[
2.24520809,
0,
8.24166513216584
],
[
-1.3747934504191214e-16,
2.24520809,
2.6264045678341588
],
[
2.24520809,
2.24520809,
5.43403485
],
[
-1.3747934504191214e-16,
2.24520809,
9.486679788276408
],
[
0,
0,
5.43403485
],
[
2.24520809... | [
[
4.49041618,
0,
2.749586900838243e-16
],
[
-2.749586900838243e-16,
4.49041618,
2.749586900838243e-16
],
[
0,
0,
10.8680697
]
] | [
20,
20,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002260417> | P4/nmm | Ca-Rh-Sn | 0.002057 | null | null | 0.000132 | 4,317.066307 | 85.223358 |
[
[
2.7437914241380064,
-1.6942062826980009,
2.4027261009010785
],
[
1.629935351251399,
1.694206282698001,
8.29027640033703
],
[
3.238028764397916,
1.0926144917329987,
4.916546226238108
],
[
4.0860945433110425,
-0.29897402637440573,
9.230029954189016
],
... | [
[
0.16906526857655452,
-4.370457966931995,
0.8599100487618915
],
[
4.373726775389406,
0,
-0.8599100487618915
],
[
-0.16906526857655452,
4.370457966931995,
10.693002501238109
]
] | [
20,
20,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003389958> | I4/mmm | Ca-Rh-Sn | 0.077454 | null | null | 0 | 4,317.066307 | 82.771835 |
[
[
-1.644618168834565,
2.84856222873532,
-4.651682639742199
],
[
-1.6446181699283233,
-2.8485622287353203,
-4.651682640515602
],
[
3.2892363387628882,
0,
-4.651682639742198
],
[
-2.5156385417838076,
0,
-6.088111424267031
],
[
-1.3629796272544505e-16... | [
[
-3.2892363398566467,
-5.69712445747064,
-2.3258413210312057
],
[
-3.28923633766913,
5.69712445747064,
-2.325841319484397
],
[
6.5784726775257765,
0,
-2.325841319484397
]
] | [
20,
20,
20,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002203278> | I-43m | Ca-Rh-Sn | 0.026414 | null | null | 0.000049 | 4,204.91489 | 75.004135 |
[
[
0,
0,
0
],
[
2.35480499,
2.35480499,
2.883804393619715e-16
],
[
2.35480499,
0,
5.478626444171227
],
[
-1.4419021968098575e-16,
2.35480499,
2.399774015828773
],
[
2.35480499,
0,
2.399774015828773
],
[
-1.4419021968098575e-16,
2... | [
[
4.70960998,
0,
2.883804393619715e-16
],
[
-2.883804393619715e-16,
4.70960998,
2.883804393619715e-16
],
[
0,
0,
7.87840046
]
] | [
20,
50,
50,
50,
50,
50,
45
] | [
1,
1,
1
] | alex<agm002203943> | P4/mmm | Ca-Rh-Sn | 0.061264 | null | null | -0.000126 | 2,488.740838 | 52.62925 |
[
[
0,
0,
0
],
[
2.5988122089920696,
-1.3875111509513631,
1.1190584658691909
],
[
1.1997077485093643,
1.3875111509513638,
3.1569412762437636
],
[
2.7117473794255798,
0.9396749582092581,
1.4162389271129536
],
[
1.086772578075855,
-0.93967495820925... | [
[
0.5485703548019851,
-3.7586998328370314,
1.4435218878870468
],
[
3.798519957501435,
0,
-1.4435218878870468
],
[
-0.5485703548019851,
3.7586998328370314,
4.275999742112953
]
] | [
65,
31,
31,
27,
27
] | [
1,
1,
1
] | alex<agm003390120> | I4/mmm | Co-Ga-Tb | 0.022392 | null | null | 0 | 2,584.713337 | 104.18589 |
[
[
8.429086000169437e-16,
4.026396321543204,
8.090793401915873e-16
],
[
6.661338147750939e-16,
12.079188964629614,
1.3322676295501878e-15
],
[
4.440892098500626e-16,
8.05279264308641,
8.881784197001252e-16
],
[
0,
0,
0
],
[
2.070261153508527,
9.... | [
[
1.8980614284718476,
5.368528428724273,
3.287538830000001
],
[
1.8980614284718476,
5.368528428724273,
-3.287538829999999
],
[
-3.7961228569436942,
5.368528428724273,
0
]
] | [
19,
19,
19,
71,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205912 | Fm-3m | F-K-Lu | 0.058463 | 6.0081 | null | -0.000003 | 3,834.825145 | 30.728312 |
[
[
3.1702345084841133,
3.289717455,
-0.03761520124350433
],
[
0,
0,
4.52788051
],
[
3.062514124595374,
0.3389028761418522,
6.8102658710299036
],
[
3.2779548923728514,
6.240532033858147,
2.1702647464830886
],
[
0.10772038388873874,
3.628620331141... | [
[
6.3404690169682265,
0,
-0.07523040248700906
],
[
-4.0287419513649267e-16,
6.57943491,
4.0287419513649267e-16
],
[
0,
0,
9.05576102
]
] | [
19,
19,
19,
19,
19,
19,
71,
71,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1211665 | P2_1/c | F-K-Lu | 0 | 6.7229 | null | null | 3,834.825145 | 36.904022 |
[
[
1.9153590734679866,
1.321340635981019,
2.987942751807002
],
[
5.542591809364969,
3.986654136052051,
9.675901661151652
],
[
3.7289754414164777,
2.653997386016535,
6.3319222064793275
],
[
0,
0,
0
],
[
5.255096954189116,
1.5951530154968676,
... | [
[
5.596578133936884,
0,
3.1054103212945954
],
[
1.8613727488960718,
5.30799477203307,
3.1105261516640588
],
[
0,
0,
6.44790794
]
] | [
19,
19,
19,
71,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210187> | P-1 | F-K-Lu | 0.007645 | null | null | 0 | 3,834.825145 | 36.484467 |
[
[
0.17936397163176634,
4.173481869860033,
1.4977462401598463
],
[
1.8702910835821187,
2.6474890085497442,
-2.28135644747807
],
[
3.561218195532471,
1.1214961472394556,
0.8265724948840141
],
[
0,
0,
0
],
[
3.7388719722530595,
4.808047655614386,
... | [
[
5.5378978054995605,
0,
-2.2488517880246484
],
[
-1.797315638335323,
5.2949780170994885,
-2.3138611069314914
],
[
0,
0,
6.88703163
]
] | [
19,
19,
19,
71,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210185> | C2/m | F-K-Lu | 0.060814 | null | null | 0.000033 | 3,834.825145 | 31.377373 |
[
[
1.77617218,
1.9144250939464085,
3.3158815300000004
],
[
1.7761721800000005,
-1.9144250939464083,
3.3158815300000004
],
[
0,
0,
0
],
[
1.7761721800000003,
-4.467945224901819,
2.5795693783215676
],
[
1.77617218,
-9.592603929756007e-17,
1.47... | [
[
3.55234436,
0,
2.1751835749715767e-16
],
[
-3.5167418452632594e-16,
5.7432752818392245,
3.315881530000001
],
[
3.5167418452632594e-16,
-5.7432752818392245,
3.315881529999999
]
] | [
19,
19,
71,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148448> | P-62m | F-K-Lu | 0.057821 | null | null | 0.00739 | 3,476.467047 | 39.540833 |
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