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{
"id": "mp-770154",
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"structure_string": "Li6 V6 B4 O20\n1.0\n3.064556 0.000000 0.000000\n0.000000 9.117947 0.000000\n0.000000 0.000000 12.390282\nLi V B O\n6 6 4 20\ndirect\n0.500000 0.735022 0.000175 Li\n0.000000 0.743189 0.497665 Li\n0.500000 0.264978 0.500175 Li\n0.000000 0.256811 0.997665 Li\n0.000000 0.484382 0.394644 Li\n0.000000 0.515618 0.894644 Li\n0.500000 0.740221 0.291223 V\n0.000000 0.986753 0.111297 V\n0.000000 0.013247 0.611297 V\n0.500000 0.259779 0.791223 V\n0.500000 0.260201 0.219095 V\n0.500000 0.739799 0.719095 V\n0.000000 0.972806 0.861238 B\n0.000000 0.027194 0.361238 B\n0.000000 0.467026 0.635567 B\n0.000000 0.532974 0.135567 B\n0.500000 0.858290 0.157670 O\n0.500000 0.867305 0.585366 O\n0.000000 0.873982 0.348476 O\n0.000000 0.891229 0.761875 O\n0.000000 0.904987 0.956544 O\n0.000000 0.095013 0.456544 O\n0.000000 0.108771 0.261875 O\n0.000000 0.126018 0.848476 O\n0.500000 0.132695 0.085366 O\n0.500000 0.141710 0.657670 O\n0.500000 0.342691 0.341270 O\n0.500000 0.352405 0.913666 O\n0.000000 0.375230 0.149952 O\n0.000000 0.385847 0.733977 O\n0.000000 0.404519 0.540247 O\n0.000000 0.595481 0.040247 O\n0.000000 0.614153 0.233977 O\n0.000000 0.624770 0.649952 O\n0.500000 0.647595 0.413666 O\n0.500000 0.657309 0.841270 O\n",
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{
"id": "mp-1247114",
"created_at": "2022-09-04T14:42:56.871020Z",
"structure_string": "Mg2 Cr3 Mo1 S8\n1.0\n6.317779 0.018261 3.677707\n2.123184 5.950561 3.677631\n0.026123 0.018380 7.310168\nMg Cr Mo S\n2 3 1 8\ndirect\n0.874448 0.874469 0.874468 Mg\n0.125534 0.125516 0.125534 Mg\n0.500159 0.499937 0.000018 Cr\n0.999851 0.500086 0.500253 Cr\n0.500063 0.000074 0.499749 Cr\n0.499997 0.499998 0.499979 Mo\n0.736406 0.736378 0.736395 S\n0.258510 0.258528 0.712458 S\n0.258520 0.712449 0.258520 S\n0.712451 0.258521 0.258504 S\n0.741455 0.287537 0.741475 S\n0.287529 0.741457 0.741486 S\n0.263598 0.263569 0.263621 S\n0.741483 0.741478 0.287541 S\n",
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"density": 3.3798729720981378,
"density_atomic": 0.05115389020197682,
"volume": 273.6839748594326,
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"formula_full": "Mg2 Cr3 Mo1 S8",
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"spacegroup": 166
},
{
"id": "mp-1176136",
"created_at": "2022-09-04T14:43:06.188956Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.054261 0.000000 0.000000\n-1.655145 4.842891 0.000000\n-0.415947 -0.409531 11.701163\nLi Mn Co O\n9 2 5 16\ndirect\n0.002703 0.506100 0.134789 Li\n0.499291 0.496179 0.258811 Li\n0.997858 0.491737 0.375384 Li\n0.501868 0.502356 0.498088 Li\n0.001222 0.499397 0.620920 Li\n0.503946 0.503387 0.743484 Li\n0.998356 0.500613 0.869888 Li\n0.493797 0.497745 0.000973 Li\n0.002626 0.005186 0.252281 Li\n0.993678 0.992569 0.002537 Mn\n0.502800 0.004240 0.129614 Mn\n0.509985 0.008878 0.373819 Co\n0.007794 0.003397 0.492882 Co\n0.500335 0.003151 0.620355 Co\n0.994382 0.997199 0.744469 Co\n0.496061 0.995010 0.873512 Co\n0.234395 0.767597 0.008473 O\n0.752664 0.785103 0.114392 O\n0.295846 0.784264 0.244576 O\n0.748178 0.779704 0.381214 O\n0.257302 0.760181 0.507806 O\n0.762235 0.766693 0.629751 O\n0.262934 0.769569 0.758550 O\n0.745721 0.770808 0.878852 O\n0.739701 0.249853 0.238534 O\n0.264256 0.225268 0.379170 O\n0.741363 0.232172 0.497419 O\n0.237448 0.229488 0.626379 O\n0.737941 0.233458 0.748042 O\n0.226125 0.205069 0.880531 O\n0.734044 0.209757 0.999392 O\n0.253145 0.223870 0.115112 O\n",
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],
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"volume": 286.4121177944779,
"volume_molar": 5.390044027275146,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
"id": "mp-1517238",
"created_at": "2022-09-04T14:42:57.877744Z",
"structure_string": "Sr1 Ca1 Fe4 O12\n1.0\n5.409082 0.000000 0.000000\n0.000000 5.409082 -0.000000\n0.000000 0.000000 7.690330\nSr Ca Fe O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.750909 Fe\n-0.000000 0.500000 0.249091 Fe\n0.500000 0.000000 0.249091 Fe\n0.500000 -0.000000 0.750909 Fe\n0.252627 0.252627 0.246800 O\n0.252627 0.252627 0.753200 O\n0.747373 0.747373 0.753200 O\n0.747373 0.747373 0.246800 O\n0.747373 0.252627 0.753200 O\n0.747373 0.252627 0.246800 O\n0.252627 0.747373 0.753200 O\n0.252627 0.747373 0.246800 O\n0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"elements": [
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"chemical_system": "Ca-Fe-O-Sr",
"density": 4.007868307713143,
"density_atomic": 0.07999823372731207,
"volume": 225.00496775161486,
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"formula_full": "Sr1 Ca1 Fe4 O12",
"formula_reduced": "SrCa(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -123.4642574,
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{
"id": "mp-1187804",
"created_at": "2022-09-04T14:42:57.896680Z",
"structure_string": "Y6 Sb2\n1.0\n3.434617 -5.948931 0.000000\n3.434617 5.948931 0.000000\n0.000000 0.000000 5.527322\nY Sb\n6 2\ndirect\n0.340172 0.170086 0.750000 Y\n0.829914 0.170086 0.750000 Y\n0.829914 0.659828 0.750000 Y\n0.170086 0.829914 0.250000 Y\n0.659828 0.829914 0.250000 Y\n0.170086 0.340172 0.250000 Y\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Sb-Y",
"density": 5.711931770378809,
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"volume": 225.87179756500265,
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"formula_full": "Y6 Sb2",
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"spacegroup": 194
},
{
"id": "mp-1388425",
"created_at": "2022-09-04T14:43:03.354744Z",
"structure_string": "V4 Zn2 O10\n1.0\n3.425573 0.000000 0.000000\n0.000000 4.915924 0.000000\n0.000000 0.000000 11.779085\nV Zn O\n4 2 10\ndirect\n0.000000 0.600997 0.849376 V\n0.500000 0.399003 0.650624 V\n0.500000 0.399003 0.349376 V\n0.000000 0.600997 0.150624 V\n0.500000 0.170647 0.000000 Zn\n0.000000 0.829353 0.500000 Zn\n0.500000 0.586293 0.500000 O\n0.000000 0.413707 0.000000 O\n0.500000 0.431646 0.822378 O\n0.000000 0.568354 0.677622 O\n0.500000 0.431646 0.177622 O\n0.000000 0.568354 0.322378 O\n0.000000 0.931952 0.114386 O\n0.500000 0.068048 0.385614 O\n0.500000 0.068048 0.614386 O\n0.000000 0.931952 0.885614 O\n",
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"elements": [
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],
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"formula_full": "V4 Zn2 O10",
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"spacegroup": 59
},
{
"id": "mp-1174511",
"created_at": "2022-09-04T14:43:03.366594Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.891866 0.000000 0.000000\n-2.926066 5.116260 0.000000\n-1.361220 -2.463943 7.150342\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.494999 0.330706 0.331306 Li\n0.500000 0.000000 0.000000 Li\n0.486752 0.820674 0.323846 Li\n0.505001 0.669294 0.668694 Li\n0.513248 0.179326 0.676154 Li\n0.000000 0.500000 0.000000 Li\n0.003583 0.667181 0.671302 Mn\n0.996417 0.332819 0.328698 Mn\n0.004229 0.175134 0.675721 Co\n0.000000 0.000000 0.000000 Co\n0.995771 0.824866 0.324279 Co\n0.224951 0.918592 0.172180 O\n0.222496 0.721587 0.493587 O\n0.227691 0.398357 0.175070 O\n0.214499 0.242309 0.493398 O\n0.236147 0.061356 0.822611 O\n0.231794 0.584667 0.819366 O\n0.775049 0.081408 0.827820 O\n0.763853 0.938644 0.177389 O\n0.772309 0.601643 0.824930 O\n0.768206 0.415333 0.180634 O\n0.777504 0.278413 0.506413 O\n0.785501 0.757691 0.506602 O\n",
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{
"id": "mp-1180954",
"created_at": "2022-09-04T14:43:07.678287Z",
"structure_string": "K6 Tc3\n1.0\n10.750721 0.048795 0.000000\n-5.333103 9.334794 0.000000\n0.000000 0.000000 2.832412\nK Tc\n6 3\ndirect\n0.353528 0.353528 0.000000 K\n0.650189 0.001435 0.000000 K\n0.001435 0.650189 0.000000 K\n0.683113 0.683113 0.500000 K\n0.312346 0.001212 0.500000 K\n0.001212 0.312346 0.500000 K\n0.995201 0.995201 0.000000 Tc\n0.668320 0.334754 0.500000 Tc\n0.334754 0.668320 0.500000 Tc\n",
"nsites": 9,
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],
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"formula_full": "K6 Tc3",
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"spacegroup": 38
},
{
"id": "mp-754872",
"created_at": "2022-09-04T14:42:56.861736Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.185198 4.774544 0.000000\n-3.185198 4.774544 0.000000\n0.000000 3.481077 7.102637\nMn O F\n6 5 7\ndirect\n0.338429 0.661571 0.000000 Mn\n0.003036 0.326685 0.834787 Mn\n0.309291 0.690709 0.500000 Mn\n0.013553 0.336965 0.325081 Mn\n0.663035 0.986447 0.674919 Mn\n0.673315 0.996964 0.165213 Mn\n0.305065 0.022451 0.836548 O\n0.013814 0.986186 0.500000 O\n0.699473 0.626214 0.837242 O\n0.373786 0.300527 0.162758 O\n0.977549 0.694935 0.163452 O\n0.628433 0.371567 0.500000 F\n0.562793 0.899746 0.460497 F\n0.228731 0.559898 0.788376 F\n0.895979 0.226637 0.129442 F\n0.773363 0.104021 0.870558 F\n0.440102 0.771269 0.211624 F\n0.100254 0.437207 0.539503 F\n",
"nsites": 18,
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"formula_full": "Mn6 O5 F7",
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{
"id": "mp-777298",
"created_at": "2022-09-04T14:42:56.868399Z",
"structure_string": "Li8 Mn8 F24\n1.0\n5.890761 0.000000 0.000000\n0.000000 9.339731 0.000000\n0.000000 0.000000 10.068387\nLi Mn F\n8 8 24\ndirect\n0.548846 0.420318 0.203347 Li\n0.048846 0.579682 0.203347 Li\n0.048846 0.079682 0.296653 Li\n0.548846 0.920318 0.296653 Li\n0.451154 0.079682 0.703347 Li\n0.951154 0.920318 0.703347 Li\n0.951154 0.420318 0.796653 Li\n0.451154 0.579682 0.796653 Li\n0.250000 0.282254 0.000000 Mn\n0.750000 0.093720 0.000000 Mn\n0.250000 0.906280 0.000000 Mn\n0.750000 0.717746 0.000000 Mn\n0.750000 0.593720 0.500000 Mn\n0.250000 0.782254 0.500000 Mn\n0.750000 0.217746 0.500000 Mn\n0.250000 0.406280 0.500000 Mn\n0.085655 0.087357 0.103778 F\n0.585655 0.912643 0.103778 F\n0.569393 0.250687 0.099107 F\n0.069393 0.749313 0.099107 F\n0.234741 0.430175 0.153835 F\n0.734741 0.569825 0.153835 F\n0.234741 0.930175 0.346165 F\n0.734741 0.069825 0.346165 F\n0.069393 0.249313 0.400893 F\n0.569393 0.750687 0.400893 F\n0.085655 0.587357 0.396222 F\n0.585655 0.412643 0.396222 F\n0.914345 0.412643 0.603778 F\n0.414345 0.587357 0.603778 F\n0.430607 0.249313 0.599107 F\n0.930607 0.750687 0.599107 F\n0.265259 0.930175 0.653835 F\n0.765259 0.069825 0.653835 F\n0.265259 0.430175 0.846165 F\n0.765259 0.569825 0.846165 F\n0.930607 0.250687 0.900893 F\n0.430607 0.749313 0.900893 F\n0.414345 0.087357 0.896222 F\n0.914345 0.912643 0.896222 F\n",
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"formula_full": "Li8 Mn8 F24",
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{
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],
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{
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]
}