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{
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{
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{
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{
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{
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"structure_string": "Te8 Mo3 W1\n1.0\n1.779665 -3.082470 0.000000\n1.779665 3.082470 0.000000\n0.000000 0.000000 40.107200\nTe Mo W\n8 3 1\ndirect\n0.000000 0.000000 0.327013 Te\n0.000000 0.000000 0.702711 Te\n0.333333 0.666667 0.048732 Te\n0.333333 0.666667 0.424310 Te\n0.333333 0.666667 0.139139 Te\n0.333333 0.666667 0.515002 Te\n0.000000 0.000000 0.236591 Te\n0.000000 0.000000 0.612325 Te\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.281802 Mo\n0.333333 0.666667 0.657544 Mo\n0.000000 0.000000 0.469667 W\n",
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{
"id": "mp-1184704",
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"structure_string": "Hf1 Cu3\n1.0\n-2.000588 2.000588 3.551939\n2.000588 -2.000588 3.551939\n2.000588 2.000588 -3.551939\nHf Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
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"structure_string": "Zn2 O4 F4\n1.0\n3.035164 0.000000 0.000000\n-0.223214 6.592204 0.000000\n-1.383269 -1.836605 7.960968\nZn O F\n2 4 4\ndirect\n0.400937 0.225876 0.249461 Zn\n0.599063 0.774124 0.750539 Zn\n0.322878 0.816861 0.277797 O\n0.448524 0.642853 0.228888 O\n0.677122 0.183139 0.722203 O\n0.551476 0.357147 0.771112 O\n0.974368 0.245377 0.408427 F\n0.828312 0.214168 0.091862 F\n0.025632 0.754623 0.591573 F\n0.171688 0.785832 0.908138 F\n",
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{
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"structure_string": "Pr2 Pa2 O8\n1.0\n-2.774506 2.774506 5.462913\n2.774506 -2.774506 5.462913\n2.774506 2.774506 -5.462913\nPr Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.146488 0.125000 0.521488 O\n0.875000 0.396488 0.021488 O\n0.603512 0.125000 0.978512 O\n0.603512 0.625000 0.478512 O\n0.375000 0.396488 0.521488 O\n0.375000 0.853512 0.978512 O\n0.146488 0.625000 0.021488 O\n0.875000 0.853512 0.478512 O\n",
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{
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{
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"structure_string": "Cr12 Ga4 S24\n1.0\n3.535234 -6.123205 0.000000\n3.535234 6.123205 0.000000\n0.000000 0.000000 17.320276\nCr Ga S\n12 4 24\ndirect\n0.169627 0.830373 0.209407 Cr\n0.843212 0.156788 0.539820 Cr\n0.504507 0.495493 0.871368 Cr\n0.169627 0.339254 0.209407 Cr\n0.843212 0.686424 0.539820 Cr\n0.504507 0.009014 0.871368 Cr\n0.333333 0.666667 0.040672 Cr\n0.000000 0.000000 0.383428 Cr\n0.666667 0.333333 0.714161 Cr\n0.660746 0.830373 0.209407 Cr\n0.313576 0.156788 0.539820 Cr\n0.990986 0.495493 0.871368 Cr\n0.000000 0.000000 0.999686 Ga\n0.666667 0.333333 0.335591 Ga\n0.333333 0.666667 0.664424 Ga\n0.666667 0.333333 0.082760 Ga\n0.179589 0.820411 0.955284 S\n0.846587 0.153413 0.288402 S\n0.513035 0.486965 0.621587 S\n0.179589 0.359178 0.955284 S\n0.846587 0.693173 0.288402 S\n0.513035 0.026069 0.621587 S\n0.333333 0.666667 0.801117 S\n0.000000 0.000000 0.134898 S\n0.666667 0.333333 0.468534 S\n0.640822 0.820411 0.955284 S\n0.306827 0.153413 0.288402 S\n0.973931 0.486965 0.621587 S\n0.820351 0.179649 0.795972 S\n0.486593 0.513407 0.127774 S\n0.154461 0.845539 0.460876 S\n0.820351 0.640702 0.795972 S\n0.486593 0.973185 0.127774 S\n0.154461 0.308923 0.460876 S\n0.666667 0.333333 0.949136 S\n0.333333 0.666667 0.280998 S\n0.000000 0.000000 0.616460 S\n0.359298 0.179649 0.795972 S\n0.026815 0.513407 0.127774 S\n0.691077 0.845539 0.460876 S\n",
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{
"id": "mp-850631",
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"structure_string": "Li6 Nb2 P6 O22\n1.0\n8.230644 0.000000 0.000000\n-2.417540 7.995058 0.000000\n-1.294496 -0.717874 5.925171\nLi Nb P O\n6 2 6 22\ndirect\n0.819479 0.621899 0.997485 Li\n0.536581 0.399519 0.143773 Li\n0.947218 0.721297 0.426736 Li\n0.052782 0.278703 0.573264 Li\n0.463419 0.600481 0.856227 Li\n0.180521 0.378101 0.002515 Li\n0.727162 0.881386 0.669344 Nb\n0.272838 0.118614 0.330656 Nb\n0.623185 0.906582 0.232475 P\n0.869046 0.150950 0.127191 P\n0.312120 0.607819 0.383490 P\n0.687880 0.392181 0.616510 P\n0.130954 0.849050 0.872809 P\n0.376815 0.093418 0.767525 P\n0.627254 0.692684 0.099330 O\n0.893992 0.390625 0.112905 O\n0.443507 0.946473 0.219606 O\n0.693077 0.129890 0.180579 O\n0.747027 0.903264 0.411944 O\n0.161862 0.040474 0.037991 O\n0.340628 0.421882 0.233505 O\n0.188548 0.768977 0.308084 O\n0.776243 0.541218 0.526982 O\n0.479594 0.738645 0.501215 O\n0.999388 0.901644 0.712559 O\n0.000612 0.098356 0.287441 O\n0.520406 0.261355 0.498785 O\n0.223757 0.458782 0.473018 O\n0.811452 0.231023 0.691916 O\n0.659372 0.578118 0.766495 O\n0.838138 0.959526 0.962009 O\n0.252973 0.096736 0.588056 O\n0.306923 0.870110 0.819421 O\n0.556493 0.053527 0.780394 O\n0.106008 0.609375 0.887095 O\n0.372746 0.307316 0.900670 O\n",
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"formula_anonymous": "AB3C3D11",
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"energy_per_atom": -6.180427563055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.38139227,
"band_gap": 0.1109,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.004000Z",
"spacegroup": 2
}
]
}