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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40
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1,
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35,
35
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1,
1
] | mp-1187158 | P4_2/mnm | Br-Sr | 0.015643 | 4.386 | null | 0 | 5,518.919443 | 9.2224 |
[
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35
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1,
1
] | mp-567744 | Pnma | Br-Sr | 0 | 4.5488 | 17.326621 | null | 5,518.919443 | 16.104061 |
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28,
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51
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1,
1,
1
] | mp-1078507 | P4/nmm | Nd-Ni-Sb | 0.004696 | 0 | null | null | 3,053.291101 | 76.664291 |
[
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[
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12
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1,
1,
1
] | mp-865604 | P-62m | Li-Mg | 0.00098 | 0 | 17.224727 | -0.000029 | 2,676.046433 | 18.618534 |
[
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38,
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35,
35,
35
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1,
1,
1
] | alex<agm003284273> | R-3m | Br-Sr | 0.016969 | null | null | 0 | 5,518.919443 | 6.717196 |
[
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[
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[
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] | [
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35,
35
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1,
1,
1
] | alex<agm002201418> | P-3m1 | Br-Sr | 0.018199 | null | null | -0.000006 | 5,518.919443 | 7.407809 |
[
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[
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[
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35,
35,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm003209831> | Pnma | Br-Sr | 0.032156 | null | null | 0 | 5,518.919443 | 15.049521 |
[
[
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[
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[
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-1.845626434... | [
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[
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[
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38,
38,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003267313> | P-62m | Br-Sr | 0.045636 | null | null | 0.000009 | 5,518.919443 | 14.138412 |
[
[
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[
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[
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[
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[
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] | [
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38,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003199019> | Cmcm | Br-Sr | 0.072864 | null | null | 0.000019 | 5,518.919443 | 7.57249 |
[
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[
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[
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[
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] | [
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35,
35
] | [
1,
1,
1
] | alex<agm003201236> | C2/m | Br-Sr | 0.018068 | null | null | -0.000006 | 5,518.919443 | 7.381464 |
[
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[
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[
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0
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] | [
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35,
35
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1,
1,
1
] | alex<agm002138944> | Fm-3m | Br-Sr | 0.014414 | null | null | 0 | 5,518.919443 | 19.419592 |
[
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[
2... | [
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[
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] | [
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38,
35,
35,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm002201603> | P-1 | Br-Sr | 0 | null | null | 0 | 6,060.884598 | 4.290568 |
[
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[
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[
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[
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-2.622411034... | [
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] | [
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35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002257743> | C2/m | Br-Sr | 0.073658 | null | null | 0 | 6,060.884598 | 10.72952 |
[
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[
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] | [
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3,
3,
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3,
12
] | [
1,
1,
1
] | mp-981935 | R32 | Li-Mg | 0 | 0 | 17.309187 | -0.000012 | 2,676.046433 | 18.444839 |
[
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[
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[
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] | [
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38,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139181> | C2/c | Br-Sr | 0.002337 | null | null | 0.000028 | 6,060.884598 | 6.104048 |
[
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[
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[
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4.181967577423847,
3.193797122506312... | [
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] | [
38,
38,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002330419> | Pm | Br-Sr | 0.078304 | null | null | -0.000065 | 5,856.050737 | 5.37435 |
[
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[
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... | [
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] | [
38,
38,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002385570> | P-1 | Br-Sr | 0.067654 | null | null | -0 | 5,856.050737 | 4.854124 |
[
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[
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[
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4.344471262605661,
1.942519850541147... | [
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] | [
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38,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003264551> | Pmmn | Br-Sr | 0.015947 | null | null | -0.000019 | 5,856.050737 | 12.726114 |
[
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[
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[
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] | [
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38,
38,
38,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002257682> | C2/m | Br-Sr | 0.086121 | null | null | 0.000013 | 5,252.975766 | 13.101026 |
[
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[
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[
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] | [
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38,
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35
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1,
1,
1
] | alex<agm003163137> | P-6m2 | Br-Sr | 0.078982 | null | null | 0.000266 | 3,909.154987 | 12.173717 |
[
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38,
38,
35
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1,
1,
1
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[
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22,
22,
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1,
1,
1
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[
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22,
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22,
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22,
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1,
1
] | mp-1217048 | P-4m2 | N-Ti | 0.04088 | 0 | null | 0.00037 | 1,429.929278 | 205.322418 |
[
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3,
3,
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12
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1,
1,
1
] | mp-977122 | Amm2 | Li-Mg | 0.012334 | 0 | null | -0.000001 | 2,676.046433 | 17.954794 |
[
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7
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1,
1,
1
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[
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1,
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22,
22,
22,
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7
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1,
1
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[
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22,
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1,
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] | mp-7790 | I4_1/amd | N-Ti | 0.014927 | 0 | 179.008247 | 0.000002 | 1,459.602044 | 178.276779 |
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22,
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7,
7
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1,
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] | alex<agm002164926> | P-31m | N-Ti | 0.059476 | null | null | -0.000118 | 1,459.602044 | 197.284531 |
[
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1.39780691... | [
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12
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1,
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] | alex<agm003197900> | F-43m | Li-Mg | 0.065843 | null | null | -0.000001 | 2,676.046433 | 29.221928 |
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] | alex<agm002164119> | I4/m | N-Ti | 0.008987 | null | null | -0 | 1,305.405705 | 244.69986 |
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0.4544739774... | [
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] | alex<agm003290099> | C2/m | N-Ti | 0.075202 | null | null | -0.000139 | 1,402.036549 | 217.863907 |
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] | mp-1188071 | P-1 | I-Zr | 0.025428 | 2.0222 | null | 0 | 4,464.865123 | 3.238918 |
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] | mp-541112 | P-1 | I-Zr | 0.023047 | 2.0575 | null | -0 | 4,464.865123 | 3.955916 |
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] | alex<agm003298142> | I-42m | I-Zr | 0.036088 | null | null | 0 | 4,464.865123 | 3.356635 |
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] | [
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] | alex<agm003226143> | P-1 | I-Zr | 0.019377 | null | null | 0 | 4,464.865123 | 3.646572 |
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] | mp-28241 | R-3 | I-Zr | 0.079629 | 0.0754 | null | 0.002935 | 4,218.337275 | 8.61067 |
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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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1,
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[
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12
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1,
1
] | alex<agm003203875> | Cmmm | Li-Mg | 0.019553 | null | null | -0 | 2,676.046433 | 19.77195 |
[
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[
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[
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1,
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] | alex<agm001123912> | P4/mmm | In-Pr-Y | 0.002739 | null | null | 0 | 2,453.459901 | 49.901287 |
[
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1,
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] | alex<agm001231170> | P4/mmm | In-Pr-Y | 0.023071 | null | null | 0 | 2,453.459901 | 51.744488 |
[
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[
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0.6317861177234836,
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39,
49,
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49
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1,
1,
1
] | alex<agm003561526> | I4/mmm | In-Pr-Y | 0.045742 | null | null | -0.000003 | 2,675.369729 | 51.322227 |
[
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39,
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49,
49
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1,
1,
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] | alex<agm003493497> | P4_2/mnm | In-Pr-Y | 0.056823 | null | null | -0 | 2,910.903907 | 45.266247 |
[
[
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39,
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1,
1,
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] | alex<agm001187256> | F-43m | In-Pr-Y | 0.094464 | null | null | 0.000309 | 2,302.345536 | 60.602108 |
[
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39,
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49
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1,
1,
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] | alex<agm003387781> | R-3m | In-Pr-Y | 0.042452 | null | null | 0.000014 | 2,477.218714 | 52.860287 |
[
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[
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[
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] | [
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59,
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49
] | [
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1,
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] | alex<agm003392674> | R-3m | In-Pr-Y | 0.059965 | null | null | 0.000035 | 2,725.367703 | 45.145496 |
[
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[
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39,
39,
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39,
49,
49
] | [
1,
1,
1
] | alex<agm003326236> | C2/m | In-Pr-Y | 0.065635 | null | null | 0.001135 | 2,602.757163 | 45.52179 |
[
[
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[
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[
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] | [
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3,
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12
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1,
1,
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] | alex<agm003203876> | C2/m | Li-Mg | 0.021967 | null | null | 0.000048 | 2,676.046433 | 33.217293 |
[
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1.845346424196326,
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[
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49,
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49
] | [
1,
1,
1
] | alex<agm003328322> | Immm | In-Pr-Y | 0.049632 | null | null | 0.001844 | 2,526.354179 | 53.566441 |
[
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[
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[
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] | [
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49
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] | alex<agm001123913> | P4/mmm | In-Pr-Y | 0.090351 | null | null | 0.00099 | 2,748.323467 | 50.786617 |
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[
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5.072225969501478,
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49
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] | alex<agm003617241> | Amm2 | In-Pr-Y | 0.030086 | null | null | 0.002106 | 2,748.323467 | 49.380703 |
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[
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1.7997250776334983,
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[
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39,
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39,
39,
39,
39,
49,
49
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1,
1
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[
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49
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1,
1,
1
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[
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1,
1
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[
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1,
1
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[
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12
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1,
1
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1,
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[
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1,
1,
1
] | alex<agm003304811> | Immm | In-Pr-Y | 0.096439 | null | null | 0 | 2,518.211287 | 50.716431 |
[
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39,
39,
49,
49
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1,
1,
1
] | alex<agm003310004> | R-3m | In-Pr-Y | 0.055725 | null | null | 0.000534 | 2,688.632229 | 52.067097 |
[
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[
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5.0610528337153... | [
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49,
49,
49,
49,
49
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1,
1,
1
] | alex<agm003771575> | P-6m2 | In-Pr-Y | 0.066231 | null | null | 0.000016 | 2,226.773756 | 46.447212 |
[
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49,
49,
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49,
49,
49
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1,
1
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[
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49,
49,
49
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1,
1,
1
] | alex<agm003640513> | P4/mmm | In-Pr-Y | 0.036581 | null | null | 0.000084 | 2,403.668395 | 58.491333 |
[
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1,
1,
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] | alex<agm003328321> | Immm | In-Pr-Y | 0.034283 | null | null | 0.000035 | 2,604.962044 | 46.644424 |
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1.8... | [
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1,
1,
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] | alex<agm003640511> | P4/mmm | In-Pr-Y | 0 | null | null | -0.000014 | 2,344.073615 | 58.106441 |
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49,
49,
49
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1,
1,
1
] | alex<agm003422184> | C2/m | In-Pr-Y | 0.092681 | null | null | 0.000162 | 2,699.262605 | 44.941776 |
[
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] | alex<agm003551407> | Immm | In-Pr-Y | 0.040059 | null | null | -0.000032 | 2,825.277323 | 45.662529 |
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2.839722530724984... | [
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12
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1,
1,
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] | alex<agm003264716> | Cmmm | Li-Mg | 0.065575 | null | null | -0 | 1,041.244696 | 27.47653 |
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1.93... | [
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49
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1,
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] | alex<agm003640514> | P4/mmm | In-Pr-Y | 0 | null | null | 0.000006 | 2,548.934168 | 49.580967 |
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] | alex<agm003528118> | C2/m | In-Pr-Y | 0.038203 | null | null | -0 | 2,948.43508 | 40.795559 |
[
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] | alex<agm001831548> | I4mm | In-Pr-Y | 0.063253 | null | null | 0.000003 | 2,604.535352 | 42.855381 |
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49
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] | alex<agm003688823> | R-3 | In-Pr-Y | 0.097651 | null | null | 0.001137 | 2,775.031438 | 48.110329 |
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],
[
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],
[
0.7909141051302935,
2.687838569970553,
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],
[
2.9... | [
[
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0,
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[
-4.4176266932175023e-16,
7.21453189,
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[
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] | [
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59,
59,
39,
39,
39,
39,
39,
39,
39,
39,
49,
49
] | [
1,
1,
1
] | alex<agm003556267> | Pmn2_1 | In-Pr-Y | 0.037279 | null | null | 0.000433 | 2,759.512272 | 44.160362 |
[
[
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[
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[
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[
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[
-4.0135299745684874e-18,
0.06554591866... | [
[
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[
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[
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] | [
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59,
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59,
59,
59,
59,
59,
59,
59,
39,
39,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003465863> | Pbam | In-Pr-Y | 0.009102 | null | null | 0.001065 | 2,809.64881 | 47.597099 |
[
[
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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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[
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[
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] | [
59,
59,
59,
59,
59,
59,
39,
49
] | [
1,
1,
1
] | alex<agm003764709> | P4/mmm | In-Pr-Y | 0.022837 | null | null | 0.000281 | 2,937.249668 | 46.806431 |
[
[
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[
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[
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[
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[
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[
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2.0403845,
5.065969761810... | [
[
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[
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[
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] | [
81,
33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-11873 | P4/mmm | As-Pd-Tl | 0 | 0 | 136.269461 | -0 | 7,252.825131 | 134.189468 |
[
[
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[
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[
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-3.445486881456... | [
[
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[
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[
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] | [
81,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-1216622 | R-3m | As-Pd-Tl | 0.099495 | 0 | null | -0.000009 | 7,339.458594 | 141.73999 |
[
[
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[
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[
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[
2.72964... | [
[
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[
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] | [
81,
33,
33,
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46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003535985> | C2/m | As-Pd-Tl | 0.057352 | null | null | -0.000031 | 7,248.541892 | 131.62381 |
[
[
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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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] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003289264> | Amm2 | Li-Mg | 0.014229 | null | null | 0 | 2,546.375683 | 19.064253 |
[
[
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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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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003715320> | P2_1/c | As-Pd-Tl | 0.075723 | null | null | -0 | 6,987.141829 | 102.548851 |
[
[
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[
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[
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[
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],
[
2.951719509334818,
1.0222988556705879,
... | [
[
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[
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0,
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[
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] | [
81,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002909552> | I4/mmm | As-Pd-Tl | 0.063419 | null | null | -0.000001 | 6,402.395927 | 64.375465 |
[
[
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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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] | [
81,
81,
33,
33,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003305621> | P-1 | As-Pd-Tl | 0.038164 | null | null | 0 | 6,618.789825 | 67.887207 |
[
[
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[
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[
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[
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-3.2878873416034513,
-4.4400686620635... | [
[
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[
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0,
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],
[
0,
0,
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] | [
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81,
33,
46
] | [
1,
1,
1
] | alex<agm003625736> | R3m | As-Pd-Tl | 0.001082 | null | null | -0 | 6,453.103516 | 41.161072 |
[
[
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[
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[
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0,
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[
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[
-... | [
[
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0,
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[
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[
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0,
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] | [
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81,
33,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003532245> | Immm | As-Pd-Tl | 0.069785 | null | null | -0.000089 | 7,316.252177 | 135.122375 |
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