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{
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"results": [
{
"id": "mp-1203153",
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"structure_string": "Rb8 P2 S6 O32\n1.0\n7.508404 0.000000 0.000000\n0.000000 7.925171 0.000000\n0.000000 0.000000 14.876852\nRb P S O\n8 2 6 32\ndirect\n0.231651 0.500000 0.500000 Rb\n0.768349 0.000000 0.000000 Rb\n0.644251 0.344089 0.241855 Rb\n0.644251 0.655911 0.758145 Rb\n0.355749 0.844089 0.258145 Rb\n0.355749 0.155911 0.741855 Rb\n0.935593 0.000000 0.500000 Rb\n0.064407 0.500000 0.000000 Rb\n0.730511 0.500000 0.500000 P\n0.269489 0.000000 0.000000 P\n0.146444 0.344621 0.261611 S\n0.146444 0.655379 0.738389 S\n0.853556 0.844621 0.238389 S\n0.853556 0.155379 0.761611 S\n0.560684 0.500000 0.000000 S\n0.439316 0.000000 0.500000 S\n0.260946 0.483927 0.296550 O\n0.260946 0.516073 0.703450 O\n0.739054 0.983927 0.203450 O\n0.739054 0.016073 0.796550 O\n0.045617 0.269630 0.337946 O\n0.045617 0.730370 0.662054 O\n0.954383 0.769630 0.162054 O\n0.954383 0.230370 0.837946 O\n0.023455 0.411369 0.191981 O\n0.023455 0.588631 0.808019 O\n0.976545 0.911369 0.308019 O\n0.976545 0.088631 0.691981 O\n0.261012 0.212196 0.219487 O\n0.261012 0.787804 0.780513 O\n0.738988 0.712196 0.280513 O\n0.738988 0.287804 0.719487 O\n0.325025 0.137434 0.536945 O\n0.325025 0.862566 0.463055 O\n0.674975 0.637434 0.963055 O\n0.674975 0.362566 0.036945 O\n0.448817 0.563525 0.075492 O\n0.448817 0.436475 0.924508 O\n0.551183 0.063525 0.424508 O\n0.551183 0.936475 0.575492 O\n0.858243 0.371947 0.544487 O\n0.858243 0.628053 0.455513 O\n0.141757 0.871947 0.955513 O\n0.141757 0.128053 0.044487 O\n0.605965 0.415140 0.431360 O\n0.605965 0.584860 0.568640 O\n0.394035 0.915140 0.068640 O\n0.394035 0.084860 0.931360 O\n",
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"volume": 885.2528153258243,
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"formula_full": "Rb8 P2 S6 O32",
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},
{
"id": "mp-1097118",
"created_at": "2022-09-04T14:41:14.554542Z",
"structure_string": "Sc2 Al1 Ga1\n1.0\n-5.451718 5.620980 7.977579\n5.451718 -5.620980 7.977579\n5.451718 5.620980 -7.977579\nSc Al Ga\n2 1 1\ndirect\n0.000000 0.252048 0.252048 Sc\n0.000000 0.747952 0.747952 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Al",
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"density": 0.3169000368065123,
"density_atomic": 0.004090566556048619,
"volume": 977.8596546938711,
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"formula_full": "Sc2 Al1 Ga1",
"formula_reduced": "Sc2AlGa",
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"updated_at": "2021-11-28T01:35:17.066000Z",
"spacegroup": 71
},
{
"id": "mp-755017",
"created_at": "2022-09-04T14:41:12.629699Z",
"structure_string": "V3 Co1 O8\n1.0\n1.877913 6.138096 0.000000\n-1.877913 6.138096 0.000000\n0.000000 1.933549 6.271550\nV Co O\n3 1 8\ndirect\n0.601435 0.601435 0.279441 V\n0.400419 0.400419 0.723601 V\n0.703235 0.703235 0.702127 V\n0.302618 0.302618 0.301975 Co\n0.866821 0.866821 0.688562 O\n0.743706 0.743706 0.378668 O\n0.640234 0.640234 0.989763 O\n0.551494 0.551494 0.645951 O\n0.454558 0.454558 0.354676 O\n0.364285 0.364285 0.988721 O\n0.245534 0.245534 0.659689 O\n0.125661 0.125661 0.286825 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-O-V",
"density": 3.902098552360138,
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"formula_full": "V3 Co1 O8",
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{
"id": "mp-1207949",
"created_at": "2022-09-04T14:41:11.451180Z",
"structure_string": "V2 P4 N4 O16\n1.0\n8.495069 0.000000 0.000000\n0.000000 8.495069 0.000000\n0.000000 0.000000 5.275132\nV P N O\n2 4 4 16\ndirect\n0.000000 0.000000 0.289634 V\n0.500000 0.500000 0.289634 V\n0.631285 0.131285 0.264734 P\n0.368715 0.868715 0.264734 P\n0.131285 0.368715 0.264734 P\n0.868715 0.631285 0.264734 P\n0.234310 0.734310 0.892651 N\n0.765690 0.265690 0.892651 N\n0.734310 0.765690 0.892651 N\n0.265690 0.234310 0.892651 N\n0.065440 0.222046 0.381349 O\n0.934560 0.777954 0.381349 O\n0.222046 0.934560 0.381349 O\n0.434560 0.722046 0.381349 O\n0.777954 0.065440 0.381349 O\n0.565440 0.277954 0.381349 O\n0.277954 0.434560 0.381349 O\n0.722046 0.565440 0.381349 O\n0.000000 0.500000 0.247206 O\n0.500000 0.000000 0.247206 O\n0.000000 0.000000 0.984835 O\n0.500000 0.500000 0.984835 O\n0.657828 0.157828 0.956400 O\n0.342172 0.842172 0.956400 O\n0.157828 0.342172 0.956400 O\n0.842172 0.657828 0.956400 O\n",
"nsites": 26,
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"volume": 380.68621677340997,
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"formula_full": "V2 P4 N4 O16",
"formula_reduced": "VP2(NO4)2",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:35:18.117000Z",
"spacegroup": 100
},
{
"id": "mp-715614",
"created_at": "2022-09-04T14:41:14.487770Z",
"structure_string": "Fe6 O8\n1.0\n2.984171 5.214166 0.000000\n-2.984171 5.214166 0.000000\n0.000000 1.306144 4.877687\nFe O\n6 8\ndirect\n0.249083 0.249083 0.505488 Fe\n0.750917 0.750917 0.494512 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.249457 0.750543 0.500000 Fe\n0.750543 0.249457 0.500000 Fe\n0.603521 0.603521 0.292834 O\n0.860262 0.358196 0.761303 O\n0.358196 0.860262 0.761303 O\n0.103380 0.103380 0.293035 O\n0.396479 0.396479 0.707166 O\n0.896620 0.896620 0.706965 O\n0.641804 0.139738 0.238697 O\n0.139738 0.641804 0.238697 O\n",
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"elements": [
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],
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"density": 5.065691746045758,
"density_atomic": 0.09223071017385906,
"volume": 151.79325816324484,
"volume_molar": 6.529431193414854,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -106.88070103,
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},
{
"id": "mp-735790",
"created_at": "2022-09-04T14:41:12.629624Z",
"structure_string": "Li14 Mn22 Cr3 Cu3 O56\n1.0\n2.960540 5.131463 0.000000\n-2.960540 5.131463 0.000000\n0.000000 3.597750 33.663345\nLi Mn Cr Cu O\n14 22 3 3 56\ndirect\n0.159654 0.159654 0.019003 Li\n0.444966 0.444966 0.162249 Li\n0.731916 0.731916 0.305036 Li\n0.125980 0.125980 0.123399 Li\n0.012007 0.012007 0.447184 Li\n0.411713 0.411713 0.266352 Li\n0.299908 0.299908 0.588103 Li\n0.696141 0.696141 0.411174 Li\n0.585337 0.585337 0.731336 Li\n0.870290 0.870290 0.874809 Li\n0.989338 0.989338 0.554230 Li\n0.271865 0.271865 0.697264 Li\n0.558133 0.558133 0.839239 Li\n0.843953 0.843953 0.980962 Li\n0.640540 0.145171 0.071612 Mn\n0.145171 0.640540 0.071612 Mn\n0.641471 0.641471 0.071682 Mn\n0.929462 0.425901 0.214005 Mn\n0.785670 0.785670 0.142828 Mn\n0.929222 0.929222 0.214190 Mn\n0.212800 0.716352 0.357550 Mn\n0.425901 0.929462 0.214005 Mn\n0.212451 0.212451 0.357422 Mn\n0.500109 0.999582 0.500023 Mn\n0.999582 0.500109 0.500023 Mn\n0.353900 0.353900 0.428844 Mn\n0.716352 0.212800 0.357550 Mn\n0.786528 0.286217 0.642751 Mn\n0.643570 0.643570 0.571096 Mn\n0.071039 0.571458 0.785723 Mn\n0.286217 0.786528 0.642751 Mn\n0.928660 0.928660 0.714242 Mn\n0.855113 0.358087 0.928329 Mn\n0.215143 0.215143 0.857165 Mn\n0.571458 0.071039 0.785723 Mn\n0.358087 0.855113 0.928329 Mn\n0.786059 0.786059 0.642838 Cr\n0.071321 0.071321 0.785740 Cr\n0.358305 0.358305 0.928451 Cr\n0.500878 0.500878 0.999909 Cu\n0.071391 0.071391 0.285786 Cu\n0.499741 0.499741 0.499762 Cu\n0.333415 0.333415 0.041206 O\n0.471686 0.471686 0.103675 O\n0.789954 0.337598 0.040841 O\n0.337598 0.789954 0.040841 O\n0.943301 0.502262 0.105106 O\n0.625977 0.625977 0.180137 O\n0.813734 0.813734 0.040749 O\n0.737600 0.737600 0.245041 O\n0.068456 0.622654 0.180553 O\n0.502262 0.943301 0.105106 O\n0.622654 0.068456 0.180553 O\n0.944891 0.944891 0.105480 O\n0.906825 0.906825 0.326804 O\n0.240703 0.780683 0.244617 O\n0.119678 0.119678 0.182097 O\n0.780683 0.240703 0.244617 O\n0.362778 0.908771 0.326748 O\n0.043845 0.043845 0.389172 O\n0.908771 0.362778 0.326748 O\n0.236292 0.236292 0.244840 O\n0.512640 0.073726 0.391479 O\n0.192388 0.192388 0.466453 O\n0.073726 0.512640 0.391479 O\n0.384232 0.384232 0.326389 O\n0.636584 0.181389 0.463776 O\n0.318077 0.318077 0.529084 O\n0.514736 0.514736 0.391705 O\n0.181389 0.636584 0.463776 O\n0.817951 0.362675 0.535701 O\n0.481665 0.481665 0.606113 O\n0.681956 0.681956 0.470573 O\n0.362675 0.817951 0.535701 O\n0.604339 0.604339 0.672327 O\n0.926017 0.481197 0.608111 O\n0.807267 0.807267 0.533877 O\n0.481197 0.926017 0.608111 O\n0.092331 0.646999 0.677609 O\n0.765762 0.765762 0.749168 O\n0.967598 0.967598 0.613207 O\n0.646999 0.092331 0.677609 O\n0.889753 0.889753 0.815408 O\n0.210275 0.765388 0.750972 O\n0.091547 0.091547 0.679184 O\n0.765388 0.210275 0.750972 O\n0.376809 0.932258 0.820495 O\n0.053113 0.053113 0.894215 O\n0.932258 0.376809 0.820495 O\n0.252911 0.252911 0.756217 O\n0.494770 0.049477 0.893704 O\n0.175584 0.175584 0.958228 O\n0.377204 0.377204 0.822263 O\n0.049477 0.494770 0.893704 O\n0.673888 0.211196 0.960071 O\n0.538755 0.538755 0.898120 O\n0.211196 0.673888 0.960071 O\n0.669094 0.669094 0.958423 O\n",
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"volume": 1022.8204407825808,
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"formula_full": "Li14 Mn22 Cr3 Cu3 O56",
"formula_reduced": "Li14Mn22Cr3Cu3O56",
"formula_anonymous": "A3B3C14D22E56",
"energy": -743.09667239,
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},
{
"id": "mp-1211053",
"created_at": "2022-09-04T14:41:14.493958Z",
"structure_string": "Li2 S2 O8\n1.0\n2.637137 -4.567655 0.000000\n2.637137 4.567655 0.000000\n0.000000 0.000000 8.853229\nLi S O\n2 2 8\ndirect\n0.666667 0.333333 0.184126 Li\n0.333333 0.666667 0.684126 Li\n0.666667 0.333333 0.793454 S\n0.333333 0.666667 0.293454 S\n0.941555 0.349872 0.742315 O\n0.408317 0.058445 0.742315 O\n0.058445 0.650128 0.242315 O\n0.650128 0.591683 0.742315 O\n0.591683 0.941555 0.242315 O\n0.349872 0.408317 0.242315 O\n0.666667 0.333333 0.962373 O\n0.333333 0.666667 0.462373 O\n",
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"formula_full": "Li2 S2 O8",
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"formula_anonymous": "ABC4",
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},
{
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"structure_string": "K2 Nd2 Cl8 O8\n1.0\n7.271653 0.000000 0.000000\n0.000000 8.219872 0.000000\n0.000000 0.000000 8.469296\nK Nd Cl O\n2 2 8 8\ndirect\n0.000000 0.076039 0.000000 K\n0.500000 0.923961 0.500000 K\n0.000000 0.418773 0.500000 Nd\n0.500000 0.581227 0.000000 Nd\n0.165998 0.607410 0.196277 Cl\n0.834002 0.607410 0.803723 Cl\n0.334002 0.392590 0.696277 Cl\n0.665998 0.392590 0.303723 Cl\n0.138092 0.170474 0.326543 Cl\n0.861908 0.170474 0.673457 Cl\n0.361908 0.829526 0.826543 Cl\n0.638092 0.829526 0.173457 Cl\n0.436796 0.173968 0.049025 O\n0.563204 0.173968 0.950975 O\n0.063204 0.826032 0.549025 O\n0.936796 0.826032 0.450975 O\n0.237146 0.575209 0.381911 O\n0.762854 0.575209 0.618089 O\n0.262854 0.424791 0.881911 O\n0.737146 0.424791 0.118089 O\n",
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},
{
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{
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{
"id": "mp-1189845",
"created_at": "2022-09-04T14:41:28.451847Z",
"structure_string": "Fe8 B8\n1.0\n0.000000 0.000000 3.900140\n6.692924 0.000000 0.000000\n0.000000 6.692924 0.000000\nFe B\n8 8\ndirect\n0.869311 0.620862 0.620862 Fe\n0.369311 0.620862 0.879138 Fe\n0.369311 0.879138 0.620862 Fe\n0.869311 0.879138 0.879138 Fe\n0.130689 0.379138 0.379138 Fe\n0.630689 0.379138 0.120862 Fe\n0.630689 0.120862 0.379138 Fe\n0.130689 0.120862 0.120862 Fe\n0.365643 0.571684 0.571684 B\n0.865643 0.571684 0.928316 B\n0.865643 0.928316 0.571684 B\n0.365643 0.928316 0.928316 B\n0.634357 0.428316 0.428316 B\n0.134357 0.428316 0.071684 B\n0.134357 0.071684 0.428316 B\n0.634357 0.071684 0.071684 B\n",
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}