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{
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{
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{
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"structure_string": "K2 In2 F6\n1.0\n0.000000 4.667279 4.667279\n4.667279 0.000000 4.667279\n4.667279 4.667279 0.000000\nK In F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.773558 0.226442 0.226442 F\n0.226442 0.226442 0.773558 F\n0.226442 0.773558 0.773558 F\n0.226442 0.773558 0.226442 F\n0.773558 0.226442 0.773558 F\n0.773558 0.773558 0.226442 F\n",
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{
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{
"id": "mp-29968",
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"structure_string": "Nb8 Se8 Cl72\n1.0\n19.743343 0.000000 0.000000\n0.000000 12.577254 0.000000\n0.000000 6.285733 11.400331\nNb Se Cl\n8 8 72\ndirect\n0.335536 0.411518 0.171780 Nb\n0.835536 0.588482 0.328220 Nb\n0.664464 0.588482 0.828220 Nb\n0.164464 0.411518 0.671780 Nb\n0.501628 0.164558 0.668817 Nb\n0.001628 0.835442 0.831183 Nb\n0.498372 0.835442 0.331183 Nb\n0.998372 0.164558 0.168817 Nb\n0.346301 0.597006 0.814389 Se\n0.846301 0.402994 0.685611 Se\n0.653699 0.402994 0.185611 Se\n0.153699 0.597006 0.314389 Se\n0.328537 0.063013 0.857671 Se\n0.828537 0.936987 0.642329 Se\n0.671463 0.936987 0.142329 Se\n0.171463 0.063013 0.357671 Se\n0.290007 0.758350 0.686262 Cl\n0.790007 0.241650 0.813738 Cl\n0.709993 0.241650 0.313738 Cl\n0.209993 0.758350 0.186262 Cl\n0.433075 0.691702 0.833441 Cl\n0.933075 0.308298 0.666559 Cl\n0.566925 0.308298 0.166559 Cl\n0.066925 0.691702 0.333441 Cl\n0.391161 0.542555 0.692545 Cl\n0.891161 0.457445 0.807455 Cl\n0.608839 0.457445 0.307455 Cl\n0.108839 0.542555 0.192545 Cl\n0.236213 0.974217 0.835749 Cl\n0.736213 0.025783 0.664251 Cl\n0.763787 0.025783 0.164251 Cl\n0.263787 0.974217 0.335749 Cl\n0.286244 0.109836 0.989052 Cl\n0.786244 0.890164 0.510948 Cl\n0.713756 0.890164 0.010948 Cl\n0.213756 0.109836 0.489052 Cl\n0.379545 0.896788 0.982449 Cl\n0.879545 0.103212 0.517551 Cl\n0.620455 0.103212 0.017551 Cl\n0.120455 0.896788 0.482449 Cl\n0.427129 0.533543 0.160539 Cl\n0.927129 0.466457 0.339461 Cl\n0.572871 0.466457 0.839461 Cl\n0.072871 0.533543 0.660539 Cl\n0.236464 0.305706 0.162095 Cl\n0.736464 0.694294 0.337905 Cl\n0.763536 0.694294 0.837905 Cl\n0.263536 0.305706 0.662095 Cl\n0.385648 0.383055 0.012430 Cl\n0.885648 0.616945 0.487570 Cl\n0.614352 0.616945 0.987570 Cl\n0.114352 0.383055 0.512430 Cl\n0.386621 0.233471 0.305556 Cl\n0.886621 0.766529 0.194444 Cl\n0.613379 0.766529 0.694444 Cl\n0.113379 0.233471 0.805556 Cl\n0.282726 0.449565 0.313291 Cl\n0.782726 0.550435 0.186709 Cl\n0.717274 0.550435 0.686709 Cl\n0.217274 0.449565 0.813291 Cl\n0.282249 0.594278 0.008740 Cl\n0.782249 0.405722 0.491260 Cl\n0.717751 0.405722 0.991260 Cl\n0.217751 0.594278 0.508740 Cl\n0.596603 0.264883 0.682456 Cl\n0.096603 0.735117 0.817544 Cl\n0.403397 0.735117 0.317544 Cl\n0.903397 0.264883 0.182456 Cl\n0.445086 0.191224 0.828888 Cl\n0.945086 0.808776 0.671112 Cl\n0.554914 0.808776 0.171112 Cl\n0.054914 0.191224 0.328888 Cl\n0.391593 0.058264 0.674504 Cl\n0.891593 0.941736 0.825496 Cl\n0.608407 0.941736 0.325496 Cl\n0.108407 0.058264 0.174504 Cl\n0.448423 0.345881 0.535574 Cl\n0.948423 0.654119 0.964426 Cl\n0.551577 0.654119 0.464426 Cl\n0.051577 0.345881 0.035574 Cl\n0.539783 0.125725 0.522339 Cl\n0.039783 0.874275 0.977661 Cl\n0.460217 0.874275 0.477661 Cl\n0.960217 0.125725 0.022339 Cl\n0.539888 0.975555 0.817321 Cl\n0.039888 0.024445 0.682679 Cl\n0.460112 0.024445 0.182679 Cl\n0.960112 0.975555 0.317321 Cl\n",
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{
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{
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"density_atomic": 0.02669650792355116,
"volume": 112.37424792002314,
"volume_molar": 22.557784625783885,
"formula_full": "K2 Pt1",
"formula_reduced": "K2Pt",
"formula_anonymous": "AB2",
"energy": -8.26388625,
"energy_per_atom": -2.75462875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.26388625,
"band_gap": 1.3146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.391000Z",
"spacegroup": 225
},
{
"id": "mp-752982",
"created_at": "2022-09-04T14:46:04.947396Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n8.842978 0.437130 0.152270\n-2.278107 6.014324 -0.038801\n1.210919 -0.011624 5.347357\nLi Mn O F\n4 4 2 12\ndirect\n0.270126 0.604928 0.085572 Li\n0.359984 0.758083 0.549278 Li\n0.640013 0.241928 0.450726 Li\n0.729874 0.395081 0.914408 Li\n0.177126 0.000308 0.330610 Mn\n0.303439 0.203387 0.789101 Mn\n0.696544 0.796545 0.210988 Mn\n0.823037 0.999669 0.669211 Mn\n0.361200 0.102505 0.463830 O\n0.638801 0.897503 0.536206 O\n0.155370 0.710594 0.404672 F\n0.261268 0.910465 0.935012 F\n0.051198 0.083488 0.707079 F\n0.220709 0.273895 0.148361 F\n0.296458 0.495920 0.739299 F\n0.460805 0.704714 0.201200 F\n0.539166 0.295307 0.798813 F\n0.703517 0.504099 0.260715 F\n0.779264 0.726104 0.851654 F\n0.948782 0.916532 0.292936 F\n0.738703 0.089554 0.065004 F\n0.844614 0.289392 0.595326 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.9200940463719776,
"density_atomic": 0.0762321123564308,
"volume": 288.592291620319,
"volume_molar": 7.899742738129678,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -137.62555728,
"energy_per_atom": -6.2557071490909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.03555728,
"band_gap": 1.2127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.536000Z",
"spacegroup": 2
}
]
}