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{
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{
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"structure_string": "Li18 Fe18 F54\n1.0\n6.911964 0.000000 0.000000\n0.130186 7.972523 0.000000\n2.633312 2.545298 20.949435\nLi Fe F\n18 18 54\ndirect\n0.746338 0.701965 0.864199 Li\n0.891103 0.295687 0.295648 Li\n0.661831 0.398477 0.651727 Li\n0.743026 0.314392 0.444288 Li\n0.824927 0.996891 0.089109 Li\n0.534870 0.431086 0.796210 Li\n0.380578 0.281671 0.984158 Li\n0.694662 0.025411 0.231967 Li\n0.513638 0.867942 0.421021 Li\n0.486362 0.132058 0.578979 Li\n0.305338 0.974589 0.768033 Li\n0.619422 0.718329 0.015842 Li\n0.465130 0.568914 0.203790 Li\n0.175073 0.003109 0.910891 Li\n0.256974 0.685608 0.555712 Li\n0.338169 0.601523 0.348273 Li\n0.108897 0.704313 0.704352 Li\n0.253662 0.298035 0.135801 Li\n0.895865 0.351771 0.966388 Fe\n0.942803 0.010297 0.581973 Fe\n0.808749 0.049164 0.738228 Fe\n0.992298 0.672896 0.188767 Fe\n0.767876 0.695189 0.506858 Fe\n0.606491 0.044096 0.899607 Fe\n0.849363 0.682179 0.346319 Fe\n0.584849 0.762461 0.663427 Fe\n0.765250 0.367387 0.132686 Fe\n0.234750 0.632613 0.867314 Fe\n0.415151 0.237539 0.336573 Fe\n0.150637 0.317821 0.653681 Fe\n0.393509 0.955904 0.100393 Fe\n0.232124 0.304811 0.493142 Fe\n0.007702 0.327104 0.811233 Fe\n0.191251 0.950836 0.261772 Fe\n0.057197 0.989703 0.418027 Fe\n0.104135 0.648229 0.033612 Fe\n0.973071 0.166854 0.900208 F\n0.941544 0.525565 0.873435 F\n0.903667 0.863357 0.672812 F\n0.800859 0.928323 0.822999 F\n0.960461 0.170468 0.484024 F\n0.861491 0.214133 0.648371 F\n0.648676 0.801899 0.933058 F\n0.967963 0.525467 0.284512 F\n0.735314 0.259373 0.794235 F\n0.851474 0.538923 0.438766 F\n0.894287 0.857789 0.259633 F\n0.637415 0.296889 0.939875 F\n0.734545 0.601119 0.596815 F\n0.797278 0.880955 0.422200 F\n0.666353 0.949633 0.577908 F\n0.521547 0.612132 0.843629 F\n0.542229 0.971920 0.709819 F\n0.573733 0.537420 0.713456 F\n0.880458 0.227665 0.061267 F\n0.812476 0.237906 0.221402 F\n0.691965 0.253511 0.365421 F\n0.823770 0.554518 0.028384 F\n0.726986 0.611964 0.176054 F\n0.385447 0.989052 0.844433 F\n0.521549 0.275912 0.502164 F\n0.645342 0.922321 0.043542 F\n0.437003 0.293042 0.637174 F\n0.562997 0.706958 0.362826 F\n0.354658 0.077679 0.956458 F\n0.478451 0.724088 0.497836 F\n0.614553 0.010948 0.155567 F\n0.273014 0.388036 0.823946 F\n0.176230 0.445482 0.971616 F\n0.308035 0.746489 0.634579 F\n0.187524 0.762094 0.778598 F\n0.119542 0.772335 0.938733 F\n0.426267 0.462580 0.286544 F\n0.457771 0.028080 0.290181 F\n0.478453 0.387868 0.156371 F\n0.333647 0.050367 0.422092 F\n0.202722 0.119045 0.577800 F\n0.265455 0.398881 0.403185 F\n0.362585 0.703111 0.060125 F\n0.105713 0.142211 0.740367 F\n0.148526 0.461077 0.561234 F\n0.264686 0.740627 0.205765 F\n0.032037 0.474533 0.715488 F\n0.351324 0.198101 0.066942 F\n0.138509 0.785867 0.351629 F\n0.039539 0.829532 0.515976 F\n0.199141 0.071677 0.177001 F\n0.096333 0.136643 0.327188 F\n0.058456 0.474435 0.126565 F\n0.026929 0.833146 0.099792 F\n",
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{
"id": "mp-1185564",
"created_at": "2022-09-04T14:47:26.623156Z",
"structure_string": "Cs1 Yb1 O3\n1.0\n4.601276 0.000000 0.000000\n0.000000 4.601276 0.000000\n0.000000 0.000000 4.601276\nCs Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1184206",
"created_at": "2022-09-04T14:47:32.132336Z",
"structure_string": "Ga1 Si1 O3\n1.0\n3.576533 0.000000 0.000000\n0.000000 3.576533 0.000000\n0.000000 0.000000 3.576533\nGa Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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"structure_string": "Tl6 Co6 Cl18\n1.0\n6.077448 -10.526449 0.000000\n6.077448 10.526449 0.000000\n0.000000 0.000000 5.891226\nTl Co Cl\n6 6 18\ndirect\n0.000000 0.666600 0.250629 Tl\n0.333400 0.000000 0.750629 Tl\n0.666600 0.666600 0.750629 Tl\n0.333400 0.333400 0.250629 Tl\n0.666600 0.000000 0.250629 Tl\n0.000000 0.333400 0.750629 Tl\n0.666667 0.333333 0.535630 Co\n0.333333 0.666667 0.035630 Co\n0.666667 0.333333 0.035630 Co\n0.000000 0.000000 0.463656 Co\n0.000000 0.000000 0.963656 Co\n0.333333 0.666667 0.535630 Co\n0.158456 0.000000 0.211498 Cl\n0.174985 0.666844 0.787434 Cl\n0.825015 0.491859 0.787434 Cl\n0.508141 0.174985 0.287434 Cl\n0.333156 0.508141 0.787434 Cl\n0.491859 0.825015 0.787434 Cl\n0.508141 0.333156 0.787434 Cl\n0.491859 0.666844 0.287434 Cl\n0.158456 0.158456 0.711498 Cl\n0.174985 0.508141 0.287434 Cl\n0.333156 0.825015 0.287434 Cl\n0.000000 0.841544 0.711498 Cl\n0.841544 0.841544 0.211498 Cl\n0.666844 0.174985 0.787434 Cl\n0.000000 0.158456 0.211498 Cl\n0.841544 0.000000 0.711498 Cl\n0.666844 0.491859 0.287434 Cl\n0.825015 0.333156 0.287434 Cl\n",
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"volume_molar": 15.131029191471256,
"formula_full": "Tl6 Co6 Cl18",
"formula_reduced": "TlCoCl3",
"formula_anonymous": "ABC3",
"energy": -120.29210726,
"energy_per_atom": -4.0097369086666665,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.24010726,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.648000Z",
"spacegroup": 185
},
{
"id": "mp-862606",
"created_at": "2022-09-04T14:47:30.916714Z",
"structure_string": "Eu1 Sn1 O3\n1.0\n4.124797 0.000000 0.000000\n0.000000 4.124797 0.000000\n0.000000 0.000000 4.124797\nEu Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn",
"density": 7.540246376796273,
"density_atomic": 0.07124629174091643,
"volume": 70.179091119328,
"volume_molar": 8.452567302589184,
"formula_full": "Eu1 Sn1 O3",
"formula_reduced": "EuSnO3",
"formula_anonymous": "ABC3",
"energy": -41.8562017,
"energy_per_atom": -8.37124034,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -39.7952017,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8881432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.726000Z",
"spacegroup": 221
}
]
}