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{
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{
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{
"id": "mp-776642",
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"structure_string": "Li4 Fe6 F16\n1.0\n12.361416 0.000000 0.000000\n0.000000 5.355306 0.000000\n0.000000 2.165393 5.211998\nLi Fe F\n4 6 16\ndirect\n0.116773 0.095608 0.298456 Li\n0.616773 0.404392 0.701544 Li\n0.383227 0.595608 0.298456 Li\n0.883227 0.904392 0.701544 Li\n0.500000 0.000000 0.500000 Fe\n0.833876 0.231113 0.117563 Fe\n0.333876 0.268887 0.882437 Fe\n0.000000 0.500000 0.500000 Fe\n0.666124 0.731113 0.117563 Fe\n0.166124 0.768887 0.882437 Fe\n0.690294 0.133567 0.973563 F\n0.175806 0.125875 0.603712 F\n0.980025 0.273092 0.294729 F\n0.412811 0.277552 0.219438 F\n0.912811 0.222448 0.780562 F\n0.480025 0.226908 0.705271 F\n0.675806 0.374125 0.396288 F\n0.809706 0.633567 0.973563 F\n0.190294 0.366433 0.026437 F\n0.324194 0.625875 0.603712 F\n0.519975 0.773092 0.294729 F\n0.087189 0.777552 0.219438 F\n0.587189 0.722448 0.780562 F\n0.019975 0.726908 0.705271 F\n0.824194 0.874125 0.396288 F\n0.309706 0.866433 0.026437 F\n",
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{
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{
"id": "mp-1188579",
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"structure_string": "B2 H12 N2\n1.0\n3.032301 -3.671198 0.000000\n3.032301 3.671198 0.000000\n0.000000 0.000000 6.370138\nB H N\n2 12 2\ndirect\n0.166645 0.833355 0.691347 B\n0.833355 0.166645 0.191347 B\n0.444961 0.828692 0.969293 H\n0.171308 0.555039 0.969293 H\n0.555039 0.171308 0.469293 H\n0.828692 0.444961 0.469293 H\n0.122143 0.877857 0.030282 H\n0.877857 0.122143 0.530282 H\n0.299012 0.700988 0.575778 H\n0.700988 0.299012 0.075778 H\n0.237628 0.092363 0.665123 H\n0.907637 0.762372 0.665123 H\n0.762372 0.907637 0.165123 H\n0.092363 0.237628 0.165123 H\n0.232661 0.767339 0.929761 N\n0.767339 0.232661 0.429761 N\n",
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{
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"created_at": "2022-09-04T14:48:18.474051Z",
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{
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"structure_string": "V3 Co3 Te2 O16\n1.0\n5.869463 0.000000 0.000000\n-2.853370 5.165993 0.000000\n-0.038456 -0.294035 10.100912\nV Co Te O\n3 3 2 16\ndirect\n0.333831 0.180312 0.237009 V\n0.208143 0.339442 0.698617 V\n0.164146 0.799338 0.719342 V\n0.823435 0.177721 0.226321 Co\n0.832458 0.659378 0.222177 Co\n0.659229 0.836450 0.685421 Co\n0.682582 0.341223 0.487802 Te\n0.348579 0.677629 0.024557 Te\n0.835153 0.174852 0.585186 O\n0.953884 0.474170 0.354135 O\n0.632025 0.301054 0.128815 O\n0.013502 0.023635 0.305065 O\n0.007849 0.010724 0.770565 O\n0.835961 0.662877 0.586243 O\n0.507557 0.045048 0.352255 O\n0.497553 0.460649 0.356779 O\n0.680347 0.838301 0.109322 O\n0.346340 0.181279 0.583653 O\n0.464512 0.484478 0.804704 O\n0.450629 0.963051 0.809652 O\n0.307309 0.649397 0.601864 O\n0.197597 0.361447 0.129222 O\n0.024019 0.514398 0.806069 O\n0.193362 0.842950 0.130944 O\n",
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{
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{
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{
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"energy_uncorrected": -34.93001023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1529299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.432000Z",
"spacegroup": 221
},
{
"id": "mp-18838",
"created_at": "2022-09-04T14:48:17.030571Z",
"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n11.022875 0.000000 0.000000\n0.000000 7.402395 0.000000\n0.000000 0.363525 8.608893\nK Mn S O F\n8 4 4 16 12\ndirect\n0.807003 0.183686 0.664915 K\n0.807371 0.687711 0.332730 K\n0.307003 0.816314 0.835085 K\n0.192997 0.816314 0.335085 K\n0.192629 0.312289 0.667270 K\n0.307371 0.312289 0.167270 K\n0.692629 0.687711 0.832730 K\n0.692997 0.183686 0.164915 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.499552 0.747687 0.188717 S\n0.999552 0.252313 0.311283 S\n0.500448 0.252313 0.811283 S\n0.000448 0.747687 0.688717 S\n0.599567 0.828541 0.096906 O\n0.099567 0.171459 0.403094 O\n0.400433 0.171459 0.903094 O\n0.900433 0.828541 0.596906 O\n0.408027 0.658824 0.094523 O\n0.908027 0.341176 0.405477 O\n0.591973 0.341176 0.905477 O\n0.091973 0.658824 0.594523 O\n0.559877 0.606045 0.300401 O\n0.059877 0.393955 0.199599 O\n0.440123 0.393955 0.699599 O\n0.940123 0.606045 0.800401 O\n0.938833 0.114107 0.215164 O\n0.561167 0.114107 0.715164 O\n0.438833 0.885893 0.284836 O\n0.061167 0.885893 0.784836 O\n0.836998 0.976935 0.946297 F\n0.336998 0.023065 0.553703 F\n0.163002 0.023065 0.053703 F\n0.663002 0.976935 0.446297 F\n0.000478 0.237173 0.889720 F\n0.500478 0.762827 0.610280 F\n0.999522 0.762827 0.110280 F\n0.499522 0.237173 0.389720 F\n0.163064 0.522812 0.938754 F\n0.836936 0.477188 0.061246 F\n0.336936 0.522812 0.438754 F\n0.663064 0.477188 0.561246 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Mn",
"S",
"O",
"F"
],
"chemical_system": "F-K-Mn-O-S",
"density": 2.706155946945787,
"density_atomic": 0.06263804985834001,
"volume": 702.4484334922437,
"volume_molar": 9.614189416208614,
"formula_full": "K8 Mn4 S4 O16 F12",
"formula_reduced": "K2MnSO4F3",
"formula_anonymous": "ABC2D3E4",
"energy": -274.92310058000004,
"energy_per_atom": -6.248252285909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.71510058,
"band_gap": 1.1893,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9960766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.507000Z",
"spacegroup": 14
}
]
}