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{
"id": "mp-768525",
"created_at": "2022-09-04T14:40:54.863224Z",
"structure_string": "Mn3 V2 Co3 O16\n1.0\n2.855845 4.927245 0.000000\n-2.855845 4.927245 0.000000\n0.000000 0.133356 8.833254\nMn V Co O\n3 2 3 16\ndirect\n0.828855 0.828855 0.786939 Mn\n0.168478 0.657207 0.285611 Mn\n0.657207 0.168478 0.285611 Mn\n0.659057 0.659057 0.501431 V\n0.325631 0.325631 0.999147 V\n0.340442 0.825283 0.788162 Co\n0.825283 0.340442 0.788162 Co\n0.167472 0.167472 0.288324 Co\n0.343004 0.824527 0.405073 O\n0.520711 0.520711 0.664213 O\n0.659602 0.659602 0.894473 O\n0.003462 0.003462 0.688914 O\n0.999352 0.999352 0.183497 O\n0.824527 0.343004 0.405073 O\n0.521581 0.953842 0.661884 O\n0.953842 0.521581 0.661884 O\n0.168638 0.168638 0.902504 O\n0.826228 0.826228 0.406405 O\n0.043347 0.471667 0.161739 O\n0.471667 0.043347 0.161739 O\n0.330720 0.330720 0.397978 O\n0.172285 0.649930 0.904079 O\n0.479772 0.479772 0.160594 O\n0.649930 0.172285 0.904079 O\n",
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{
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"nsites": 16,
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"elements": [
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],
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"density": 3.2936580815228322,
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"formula_full": "Rb2 Hf2 Mg12",
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"updated_at": "2021-11-28T01:35:00.912000Z",
"spacegroup": 38
},
{
"id": "mp-31178",
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"structure_string": "Dy1 Al3\n1.0\n-2.093309 2.093309 4.593992\n2.093309 -2.093309 4.593992\n2.093309 2.093309 -4.593992\nDy Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n",
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"formula_full": "Dy1 Al3",
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},
{
"id": "mp-866088",
"created_at": "2022-09-04T14:40:54.879384Z",
"structure_string": "Hf2 Co1 Tc1\n1.0\n0.000000 3.212092 3.212092\n3.212092 0.000000 3.212092\n3.212092 3.212092 0.000000\nHf Co Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Tc\n",
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"spacegroup": 225
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{
"id": "mp-699136",
"created_at": "2022-09-04T14:40:54.887458Z",
"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-2.820565 3.391647 5.257990\n2.820565 -3.391647 5.257990\n2.820565 3.391647 -5.257990\nNa Al H C O\n2 2 4 2 10\ndirect\n0.998456 0.995861 0.502595 Na\n0.506734 0.004139 0.002595 Na\n0.009636 0.500000 0.509636 Al\n0.009636 0.000000 0.009636 Al\n0.343275 0.283515 0.559759 H\n0.276244 0.716485 0.059759 H\n0.675754 0.715520 0.460233 H\n0.744713 0.284480 0.960233 H\n0.763066 0.503524 0.759542 C\n0.256018 0.496476 0.259542 C\n0.379315 0.617367 0.261948 O\n0.644582 0.382633 0.761948 O\n0.824347 0.767861 0.960235 O\n0.192374 0.232139 0.056486 O\n0.192374 0.635888 0.460235 O\n0.824347 0.364112 0.556486 O\n0.802861 0.226436 0.076425 O\n0.849989 0.773564 0.576425 O\n0.216772 0.773633 0.943139 O\n0.169506 0.226367 0.443139 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Al-C-H-Na-O",
"density": 2.3768384400654963,
"density_atomic": 0.0994039154134986,
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"formula_full": "Na2 Al2 H4 C2 O10",
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"formula_anonymous": "ABCD2E5",
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"updated_at": "2021-11-28T01:35:02.773000Z",
"spacegroup": 46
},
{
"id": "mp-766410",
"created_at": "2022-09-04T14:40:54.890060Z",
"structure_string": "Li3 Ti3 Cr3 S3 O24\n1.0\n8.571033 0.000000 0.000000\n4.260252 7.525046 0.000000\n4.108808 2.467394 7.709970\nLi Ti Cr S O\n3 3 3 3 24\ndirect\n0.775460 0.167291 0.637984 Li\n0.412036 0.783094 0.625815 Li\n0.163790 0.145965 0.558806 Li\n0.850396 0.849468 0.432672 Ti\n0.643439 0.637996 0.072129 Ti\n0.353893 0.362038 0.931954 Ti\n0.966738 0.249466 0.255166 Cr\n0.255455 0.533697 0.259131 Cr\n0.752714 0.467308 0.741408 Cr\n0.537728 0.963232 0.246518 S\n0.472248 0.032592 0.749279 S\n0.029990 0.746169 0.747110 S\n0.898167 0.688884 0.917852 O\n0.678742 0.515487 0.935955 O\n0.956920 0.030528 0.310552 O\n0.512565 0.891112 0.913288 O\n0.966889 0.272287 0.425278 O\n0.752694 0.416936 0.222771 O\n0.634007 0.782273 0.210224 O\n0.669950 0.991403 0.290085 O\n0.396828 0.644498 0.215840 O\n0.964538 0.315834 0.714288 O\n0.694900 0.687501 0.590886 O\n0.657751 0.026920 0.607920 O\n0.366409 0.962353 0.393594 O\n0.296105 0.331182 0.402265 O\n0.018627 0.687899 0.310267 O\n0.600894 0.364541 0.768779 O\n0.353653 0.994983 0.703493 O\n0.382569 0.220555 0.771006 O\n0.229707 0.623321 0.756329 O\n0.005152 0.714445 0.611478 O\n0.498966 0.116750 0.086545 O\n0.008310 0.941153 0.700079 O\n0.307863 0.494066 0.060722 O\n0.136205 0.297476 0.063339 O\n",
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"elements": [
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"formula_full": "Li3 Ti3 Cr3 S3 O24",
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{
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"structure_string": "Nb6 Co8 B14\n1.0\n1.603289 -9.201842 0.000000\n1.603289 9.201842 0.000000\n0.000000 0.000000 8.892718\nNb Co B\n6 8 14\ndirect\n0.697973 0.302027 0.250000 Nb\n0.302027 0.697973 0.750000 Nb\n0.580845 0.419155 0.555053 Nb\n0.419155 0.580845 0.444947 Nb\n0.419155 0.580845 0.055053 Nb\n0.580845 0.419155 0.944947 Nb\n0.542162 0.457838 0.250000 Co\n0.457838 0.542162 0.750000 Co\n0.843751 0.156249 0.250000 Co\n0.156249 0.843751 0.750000 Co\n0.800979 0.199021 0.505118 Co\n0.199021 0.800979 0.494882 Co\n0.199021 0.800979 0.005118 Co\n0.800979 0.199021 0.994882 Co\n0.955399 0.044601 0.250000 B\n0.044601 0.955399 0.750000 B\n0.890251 0.109749 0.647733 B\n0.109749 0.890251 0.352267 B\n0.109749 0.890251 0.147733 B\n0.890251 0.109749 0.852267 B\n0.710138 0.289862 0.644763 B\n0.289862 0.710138 0.355237 B\n0.289862 0.710138 0.144763 B\n0.710138 0.289862 0.855237 B\n0.984588 0.015412 0.593361 B\n0.015412 0.984588 0.406639 B\n0.015412 0.984588 0.093361 B\n0.984588 0.015412 0.906639 B\n",
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{
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"structure_string": "Li2 V2 F8\n1.0\n-3.334172 3.334172 3.099147\n3.334172 -3.334172 3.099147\n3.334172 3.334172 -3.099147\nLi V F\n2 2 8\ndirect\n0.488640 0.488640 0.000000 Li\n0.738640 0.238640 0.500000 Li\n0.012220 0.012220 0.000000 V\n0.262220 0.762220 0.500000 V\n0.010984 0.711810 0.700826 F\n0.010984 0.310158 0.299174 F\n0.488586 0.789917 0.301331 F\n0.437256 0.238586 0.198669 F\n0.961810 0.760984 0.200826 F\n0.560158 0.760984 0.799174 F\n0.039917 0.238586 0.801331 F\n0.488586 0.187256 0.698669 F\n",
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{
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"structure_string": "Li3 Ni3 O6\n1.0\n2.489371 4.377134 0.017963\n0.000795 -8.754723 0.000840\n1.625454 0.000312 -4.790624\nLi Ni O\n3 3 6\ndirect\n0.999173 0.999544 0.000181 Li\n0.000519 0.333486 0.000027 Li\n0.000495 0.667064 0.000032 Li\n0.999279 0.165805 0.499542 Ni\n0.000412 0.833990 0.500045 Ni\n0.000377 0.500268 0.500033 Ni\n0.458861 0.229355 0.269297 O\n0.511503 0.928191 0.277024 O\n0.511973 0.583661 0.276917 O\n0.489117 0.071845 0.722460 O\n0.489414 0.417508 0.722438 O\n0.539014 0.769352 0.731889 O\n",
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{
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"structure_string": "Gd4 Al4 Ge8 O28\n1.0\n6.551590 0.000000 0.000000\n0.000000 7.260882 0.000000\n0.000000 5.908977 11.324432\nGd Al Ge O\n4 4 8 28\ndirect\n0.353684 0.742079 0.527902 Gd\n0.646316 0.257921 0.472098 Gd\n0.853684 0.257921 0.972098 Gd\n0.146316 0.742079 0.027902 Gd\n0.398276 0.711669 0.270872 Al\n0.601724 0.288331 0.729128 Al\n0.898276 0.288331 0.229128 Al\n0.101724 0.711669 0.770872 Al\n0.657091 0.710782 0.048436 Ge\n0.342909 0.289218 0.951564 Ge\n0.157091 0.289218 0.451564 Ge\n0.842909 0.710782 0.548436 Ge\n0.909937 0.802832 0.279542 Ge\n0.090063 0.197168 0.720458 Ge\n0.409937 0.197168 0.220458 Ge\n0.590063 0.802832 0.779542 Ge\n0.376053 0.925618 0.304922 O\n0.623947 0.074382 0.695078 O\n0.876053 0.074382 0.195078 O\n0.123947 0.925618 0.804922 O\n0.827117 0.909941 0.022642 O\n0.172883 0.090059 0.977358 O\n0.327117 0.090059 0.477358 O\n0.672883 0.909941 0.522642 O\n0.615534 0.276563 0.278981 O\n0.384466 0.723437 0.721019 O\n0.115534 0.723437 0.221019 O\n0.884466 0.276563 0.778981 O\n0.001489 0.748333 0.426253 O\n0.998511 0.251667 0.573747 O\n0.501489 0.251667 0.073747 O\n0.498511 0.748333 0.926253 O\n0.445467 0.705394 0.133643 O\n0.554533 0.294606 0.866357 O\n0.945467 0.294606 0.366357 O\n0.054533 0.705394 0.633643 O\n0.843041 0.508661 0.084137 O\n0.156959 0.491339 0.915863 O\n0.343041 0.491339 0.415863 O\n0.656959 0.508661 0.584137 O\n0.681588 0.658241 0.312796 O\n0.318412 0.341759 0.687204 O\n0.181588 0.341759 0.187204 O\n0.818412 0.658241 0.812796 O\n",
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"updated_at": "2021-11-28T01:35:00.970000Z",
"spacegroup": 14
},
{
"id": "mp-675562",
"created_at": "2022-09-04T14:40:54.911128Z",
"structure_string": "K4 Th2 F12\n1.0\n6.399352 3.713492 0.000000\n-6.399352 3.713492 0.000000\n0.000000 2.223346 6.935082\nK Th F\n4 2 12\ndirect\n0.914503 0.085497 0.750000 K\n0.242692 0.757308 0.750000 K\n0.085497 0.914503 0.250000 K\n0.757308 0.242692 0.250000 K\n0.584285 0.415715 0.750000 Th\n0.415715 0.584285 0.250000 Th\n0.897137 0.744468 0.635478 F\n0.622051 0.168369 0.627314 F\n0.102863 0.255532 0.364522 F\n0.475321 0.334308 0.107776 F\n0.665692 0.524679 0.392224 F\n0.334308 0.475321 0.607776 F\n0.168369 0.622051 0.127314 F\n0.524679 0.665692 0.892224 F\n0.377949 0.831631 0.372686 F\n0.744468 0.897137 0.135478 F\n0.255532 0.102863 0.864522 F\n0.831631 0.377949 0.872686 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Th",
"F"
],
"chemical_system": "F-K-Th",
"density": 4.274401802166553,
"density_atomic": 0.054610030216493126,
"volume": 329.6097791677051,
"volume_molar": 11.027536033446866,
"formula_full": "K4 Th2 F12",
"formula_reduced": "K2ThF6",
"formula_anonymous": "AB2C6",
"energy": -112.50208515,
"energy_per_atom": -6.250115841666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.95808515,
"band_gap": 6.6619,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:00.198000Z",
"spacegroup": 15
},
{
"id": "mp-1033290",
"created_at": "2022-09-04T14:40:54.914842Z",
"structure_string": "Hf1 Mg6 B1 O7\n1.0\n10.249684 -0.000000 0.000000\n-0.000000 4.176398 -0.000000\n0.000000 0.000000 4.176398\nHf Mg B O\n1 6 1 7\ndirect\n0.502384 0.000000 -0.000000 Hf\n0.975882 0.500000 0.500000 Mg\n0.552725 0.500000 0.500000 Mg\n0.191676 0.000000 0.500000 Mg\n0.769709 -0.000000 0.500000 Mg\n0.191676 0.500000 -0.000000 Mg\n0.769709 0.500000 0.000000 Mg\n0.018700 0.000000 -0.000000 B\n0.309796 0.000000 -0.000000 O\n0.719230 0.000000 -0.000000 O\n0.751638 0.500000 0.500000 O\n0.968695 -0.000000 0.500000 O\n0.529742 0.000000 0.500000 O\n0.968695 0.500000 0.000000 O\n0.529742 0.500000 -0.000000 O\n",
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"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Hf-Mg-O",
"density": 4.153034745242023,
"density_atomic": 0.08390291017781035,
"volume": 178.7780658407606,
"volume_molar": 7.177511181957388,
"formula_full": "Hf1 Mg6 B1 O7",
"formula_reduced": "HfMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -94.49464583,
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"updated_at": "2021-11-28T01:35:01.097000Z",
"spacegroup": 99
}
]
}