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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] | [
41,
41,
46,
46
] | [
1,
1,
1
] | alex<agm002166841> | P4/nmm | Nb-Pd | 0.055823 | null | null | 0.00002 | 8,372.881422 | 174.616196 |
[
[
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[
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[
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[
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[
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[
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[
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] | [
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77
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1,
1,
1
] | mp-1207274 | P6_3/mmc | Ga-Ir-Li | 0.018171 | 0 | null | 0.000026 | 7,106.491719 | 124.693901 |
[
[
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[
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] | [
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31,
77
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1,
1,
1
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[
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[
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[
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[
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[
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] | [
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77
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1,
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[
[
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[
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[
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] | [
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31,
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77
] | [
1,
1,
1
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[
[
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[
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[
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] | [
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31,
77
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1,
1,
1
] | alex<agm001267518> | P3m1 | Ga-Ir-Li | 0.061722 | null | null | -0.000001 | 7,106.491719 | 119.811653 |
[
[
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] | [
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0
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] | [
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77
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1,
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[
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[
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[
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] | [
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] | [
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31,
31,
77
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1,
1,
1
] | mp-5419 | Fm-3m | Ga-Ir-Li | 0 | 0 | null | null | 6,034.406859 | 104.409821 |
[
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[
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[
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] | [
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31,
77,
77
] | [
1,
1,
1
] | alex<agm002093499> | Cm | Ga-Ir-Li | 0.033816 | null | null | -0.000005 | 7,937.521525 | 173.855667 |
[
[
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[
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[
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] | [
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[
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] | [
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31,
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77
] | [
1,
1,
1
] | alex<agm002157864> | Fm-3m | Ga-Ir-Li | 0.048236 | null | null | -0.000102 | 7,937.521525 | 174.587051 |
[
[
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[
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[
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[
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[
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-0.8828956901... | [
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[
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0,
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] | [
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002377223> | I4/m | Nb-Pd | 0.023829 | null | null | 0.000053 | 8,143.322515 | 189.43515 |
[
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[
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[
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[
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[
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... | [
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[
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] | [
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31,
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77,
77
] | [
1,
1,
1
] | alex<agm002093514> | Cccm | Ga-Ir-Li | 0.052706 | null | null | -0 | 7,937.521525 | 182.900208 |
[
[
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[
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[
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] | [
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31,
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77
] | [
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1,
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] | alex<agm002093495> | C2/m | Ga-Ir-Li | 0.06164 | null | null | -0.000001 | 7,937.521525 | 169.246857 |
[
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[
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[
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[
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[
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] | [
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31,
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77
] | [
1,
1,
1
] | alex<agm002093510> | Pmm2 | Ga-Ir-Li | 0.063761 | null | null | -0.000015 | 7,937.521525 | 178.442657 |
[
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[
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3... | [
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[
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] | [
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31,
77
] | [
1,
1,
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] | alex<agm003741128> | Pmmm | Ga-Ir-Li | 0.063143 | null | null | 0 | 6,897.58236 | 44.798168 |
[
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[
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[
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[
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0.5066933194172429,... | [
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] | [
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31,
31,
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77
] | [
1,
1,
1
] | alex<agm003466511> | Pbam | Ga-Ir-Li | 0.024491 | null | null | 0.000391 | 5,895.392338 | 44.695251 |
[
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[
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... | [
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[
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] | [
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31,
31,
31,
31,
31,
31,
31,
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77
] | [
1,
1,
1
] | alex<agm002218848> | I4/mcm | Ga-Ir-Li | 0.034808 | null | null | -0 | 4,828.410627 | 78.285576 |
[
[
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[
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-1.37701528250113... | [
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] | [
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31,
31,
31,
31,
31,
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77
] | [
1,
1,
1
] | alex<agm003691053> | R-3 | Ga-Ir-Li | 0.020749 | null | null | -0.000005 | 3,282.245953 | 48.411621 |
[
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[
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[
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[
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9.175352... | [
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[
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] | [
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46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002225745> | Fm-3m | Nb-Pd | 0.092927 | null | null | -0.000018 | 8,088.709704 | 178.326706 |
[
[
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[
3.0... | [
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[
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] | [
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77
] | [
1,
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] | alex<agm003370556> | Cmmm | Ga-Ir-Li | 0.039967 | null | null | -0.000001 | 4,167.647942 | 59.828701 |
[
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[
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... | [
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] | [
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] | [
1,
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] | alex<agm003677244> | Cmmm | Ga-Ir-Li | 0.036576 | null | null | 0.000001 | 6,902.853724 | 177.581497 |
[
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[
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[
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[
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] | [
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77
] | [
1,
1,
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] | alex<agm003486415> | P-3m1 | Ga-Ir-Li | 0.072715 | null | null | -0.000095 | 4,167.468135 | 66.222809 |
[
[
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[
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31,
31,
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77
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1,
1
] | alex<agm003530680> | C2/m | Ga-Ir-Li | 0.041141 | null | null | -0.000043 | 3,753.544326 | 61.00338 |
[
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[
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31,
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77
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1,
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] | alex<agm003342893> | P-3m1 | Ga-Ir-Li | 0 | null | null | 0.000001 | 6,015.795974 | 90.153435 |
[
[
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31,
77
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1,
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] | alex<agm003484535> | C2/m | Ga-Ir-Li | 0.080089 | null | null | 0.000001 | 5,863.869609 | 36.754375 |
[
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77
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[
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31,
31,
31,
31,
31,
77,
77
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1,
1,
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] | alex<agm003580306> | Pnnm | Ga-Ir-Li | 0.035525 | null | null | 0.000007 | 4,167.825772 | 58.444134 |
[
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0.1166739804029... | [
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77
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[
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[
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[
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] | [
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26,
28,
28,
32,
32
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1,
1,
1
] | mp-1206550 | P6_3/mmc | Fe-Ge-Ni | 0.063298 | 0 | null | 0.063699 | 1,625.396413 | 156.434174 |
[
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[
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[
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1... | [
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12,
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12,
12
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1,
1,
1
] | alex<agm003646654> | P4/mmm | Ca-Li-Mg | 0.067489 | null | null | 0.000386 | 1,144.071571 | 27.998613 |
[
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[
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8.472984176101265... | [
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[
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46
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1,
1,
1
] | alex<agm003287804> | I4/mmm | Nb-Pd | 0.021962 | null | null | 0.000124 | 8,453.608313 | 189.21283 |
[
[
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[
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[
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[
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28,
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32
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1,
1,
1
] | mp-1225094 | P4/mmm | Fe-Ge-Ni | 0.066656 | 0 | null | 0.05079 | 1,595.462351 | 189.450653 |
[
[
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[
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[
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1,
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] | alex<agm001204803> | P4/mmm | Fe-Ge-Ni | 0.050457 | null | null | 0.092985 | 1,573.601966 | 179.14093 |
[
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[
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[
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[
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] | [
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68,
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12,
12,
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14,
14,
14
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1,
1,
1
] | mp-1206813 | P4/mbm | Er-Mg-Si | 0 | 0 | null | -0.000019 | 2,663.482605 | 60.883774 |
[
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[
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-10.53594603... | [
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12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002161290> | I4_1/amd | Er-Mg-Si | 0.07503 | null | null | 0.000082 | 2,368.766626 | 68.9814 |
[
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[
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] | [
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68,
68,
68,
12,
12,
12,
12,
14,
14,
14,
14
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1,
1,
1
] | alex<agm002221683> | Pnma | Er-Mg-Si | 0.098102 | null | null | 0.000082 | 2,543.784074 | 60.82848 |
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[
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[
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5.66119397599752... | [
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17,
17
] | [
1,
1,
1
] | mp-1209214 | C2/m | Cl-Hg-Rb | 0.004302 | 2.6342 | null | -0.000002 | 2,845.592548 | 6.088702 |
[
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[
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] | alex<agm003736365> | C2/c | Cl-Hg-Rb | 0.094633 | null | null | 0.000041 | 3,148.980835 | 8.694141 |
[
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[
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] | [
1,
1,
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] | alex<agm003441109> | P2_1/m | Cl-Hg-Rb | 0 | null | null | 0.000029 | 3,623.659362 | 9.40225 |
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[
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1,
1,
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] | alex<agm003350831> | Cmmm | Cl-Hg-Rb | 0.046349 | null | null | 0 | 3,482.549905 | 11.805962 |
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[
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17
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1,
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] | alex<agm003355876> | C2/m | Cl-Hg-Rb | 0 | null | null | -0 | 3,139.679698 | 7.12769 |
[
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[
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[
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] | [
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37,
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1,
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] | alex<agm002916953> | I4/mmm | Cl-Hg-Rb | 0.098818 | null | null | -0 | 3,822.533126 | 10.723725 |
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0,
3.4779649952828977e-16
],
[
-2.8399739376959188,
5.046597938750332,
-1.4289309362079736
],
[
0,
0,
8.41517822
]
] | [
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59,
59,
59,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003397964> | C2/c | Bi-Pr-Rh | 0.075923 | null | null | 0.000126 | 5,417.688101 | 88.157753 |
[
[
2.390873634465088,
4.8133142890731655,
6.137932282624185
],
[
-1.00341052457017e-10,
0.9029016946239227,
13.980813642624184
],
[
2.390873634465088,
4.8133142890731655,
1.7049490773758165
],
[
-1.00341052457017e-10,
0.9029016946239227,
9.547830437375815
... | [
[
4.78174727,
0,
2.927975744268547e-16
],
[
-2.3908736356352533,
5.716215983697088,
3.7940045002081703e-16
],
[
0,
0,
15.68576272
]
] | [
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59,
59,
59,
59,
59,
83,
83,
83,
83,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003331755> | Cmcm | Bi-Pr-Rh | 0.059746 | null | null | 0.000056 | 5,351.421209 | 68.689896 |
[
[
-1.3587771583090664e-16,
2.2190515,
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[
2.2190515,
0,
2.4068158913400004
],
[
-1.3587771583090664e-16,
2.2190515,
3.30366366939
],
[
2.2190515,
0,
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[
0,
0,
0
],
[
2.2190515,
2.2190515,
... | [
[
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0,
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],
[
-2.717554316618133e-16,
4.438103,
2.717554316618133e-16
],
[
0,
0,
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]
] | [
67,
67,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-1018732 | P4/nmm | Ho-Te | 0.058934 | 0 | 59.423901 | 0 | 4,193.375027 | 58.864452 |
[
[
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[
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[
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0
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[
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3.5233478063468735,
5.434936953406879
],
[
1.474123746751491,
0.1582022626545179... | [
[
1.8303537413621942,
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],
[
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0,
-3.6504718765931217
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[
-1.8303537413621942,
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] | [
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59,
59,
59,
59,
59,
59,
59,
59,
59,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003478370> | I4/mcm | Bi-Pr-Rh | 0.021888 | null | null | 0.000392 | 4,542.396402 | 71.748634 |
[
[
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[
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[
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1.7789918625000003
],
[
2.095910819957183,
3.2129598940614534,
5.336975587500000... | [
[
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0,
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[
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[
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0,
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] | [
59,
59,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003618362> | Cmcm | Bi-Pr-Rh | 0.098541 | null | null | -0.000008 | 6,005.380277 | 103.804924 |
[
[
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[
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[
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[
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[
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7.1937... | [
[
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[
1.5643710468304206,
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[
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0
]
] | [
59,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm001183707> | F-43m | Bi-Pr-Rh | 0.039901 | null | null | -0.000051 | 6,544.46007 | 150.872894 |
[
[
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[
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],
[
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],
[
1.01694425,
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],
[
1.0169442499999999,
... | [
[
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0,
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],
[
-4.3287614902397474e-16,
7.069404,
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],
[
0,
0,
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] | [
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70,
70,
70,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-1207572 | Pnma | Al-Rh-Yb | 0 | 0 | null | 0.000001 | 4,577.503365 | 87.522308 |
[
[
2.1596118850000003,
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5.30382071220007
],
[
2.159611885,
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2.8273064555998597
],
[
2.1596118849999995,
2.448519214833218,
5.30382071220007
],
[
2.7095985496893944e-16,
-4.425110246604853,
4.162635347928916
],
... | [
[
4.31922377,
0,
2.6447617823658315e-16
],
[
-3.5621932637719206e-16,
5.817503081299944,
3.358736970000001
],
[
3.5621932637719206e-16,
-5.817503081299944,
3.3587369699999985
]
] | [
70,
70,
70,
13,
13,
13,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002197491> | P-62m | Al-Rh-Yb | 0.033602 | null | null | -0.000048 | 4,577.503365 | 93.458374 |
[
[
0.7419690112944152,
3.477663118017199,
5.472370253810297
],
[
3.52331769149898,
1.4628218087371352,
4.411666375514773
],
[
2.0393796682039826,
1.4628218087371352,
0.7309501155147733
],
[
-0.7419690120005823,
3.477663118017199,
1.7916539938102967
],
[... | [
[
5.56269736,
0,
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],
[
-2.781348680501602,
4.940484926754334,
-1.1581121506749303
],
[
0,
0,
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]
] | [
70,
70,
70,
70,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002250346> | C2/c | Al-Rh-Yb | 0.010808 | null | null | -0.000061 | 4,744.252587 | 84.152092 |
[
[
1.2735818018271645,
2.4152033650809868,
4.4172746068871245
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[
0.2201867967574245,
2.5271474124991458,
0.7398622521113208
],
[
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0,
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[
-1.2014278602926391,
4.187972051810214,
3.0045846729801546
],
[
2.6951... | [
[
3.828624719487905,
0,
-1.1021217446892682
],
[
-2.3348561209033156,
4.942350777580132,
-0.9210734963122863
],
[
0,
0,
7.1803321
]
] | [
70,
70,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002251426> | C2/m | Al-Rh-Yb | 0.002524 | null | null | -0.000184 | 4,424.973162 | 78.173538 |
[
[
0,
0,
0
],
[
0.6727326693880169,
2.977609685008125,
4.326548707518917
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[
3.13344728160242,
3.1954677482078124,
2.9286221950466196
],
[
1.9003693131677275,
2.7597516218084377,
6.8764944337637655
],
[
2.4127123155463734,
5.027454017347801,
... | [
[
3.6883512559941134,
0,
1.1520192137725502
],
[
1.3454653387760338,
5.95521937001625,
2.1727006150378347
],
[
0,
0,
6.4803968
]
] | [
70,
13,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002249246> | Immm | Al-Rh-Yb | 0.040422 | null | null | 0 | 4,511.494841 | 96.947746 |
[
[
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5.9063378025
],
[
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[
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],
[
0,
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0
],
[
2.0246066399999996,
6.59752404145592,
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],
[
2.02460664,... | [
[
4.04921328,
0,
2.479428041208478e-16
],
[
-4.256516856842151e-16,
6.95141956,
4.256516856842151e-16
],
[
0,
0,
7.87511707
]
] | [
70,
70,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002196285> | Pmma | Al-Rh-Yb | 0 | null | null | -0.000001 | 3,823.137597 | 81.629501 |
[
[
2.4895067253253114,
1.683620925,
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[
1.5158500694707207,
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[
0.7312943987191759,
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2.8285126920670582
],
[
3.274062396076856,
0.355782235112304,
4.330723077036319
],
[
3.... | [
[
4.0053567947960325,
0,
-1.0387856208966215
],
[
-4.1236819535575123e-16,
6.7344837,
4.1236819535575123e-16
],
[
0,
0,
8.19802139
]
] | [
70,
70,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002251819> | Cmcm | Al-Rh-Yb | 0.06207 | null | null | -0 | 3,823.137597 | 81.109001 |
[
[
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[
2.1009842251872457,
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5.44421181
],
[
2.0953741357001436,
3.465976551381543,
4.04327536026434
],
[
0.0030693806354996104,
1.6143724398538766,
3.2156737197356615
],
[... | [
[
4.19469286,
0,
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],
[
-2.096249343664357,
5.08034899123542,
3.3652286401182927e-16
],
[
0,
0,
7.25894908
]
] | [
70,
70,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002195424> | Cmcm | Al-Rh-Yb | 0.009376 | null | null | -0.000113 | 4,284.917625 | 79.593407 |
[
[
-2.764432555,
1.5960458797858152,
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],
[
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-3.9532927605698798
],
[
-2.764432555,
1.5960458797858152,
-4.922342619430122
],
[
-2.7644325550000004,
-1.5960458797858155,
-0.484524929430121
],
[
... | [
[
-2.7644325550000004,
-4.788137639357445,
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],
[
-2.7644325549999995,
4.788137639357445,
3.3854534799394895e-16
],
[
0,
0,
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]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
13,
13,
45,
45
] | [
1,
1,
1
] | alex<agm002195999> | P6_3/mmc | Al-Rh-Yb | 0 | null | null | 0.000001 | 3,730.749691 | 71.285095 |
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