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{
"id": "mp-1224214",
"created_at": "2022-09-04T14:39:08.892987Z",
"structure_string": "K4 Pb2 Br8 O1\n1.0\n-0.004329 0.018806 4.430648\n8.277171 -0.016408 -0.005562\n-0.068565 14.418463 0.032429\nK Pb Br O\n4 2 8 1\ndirect\n0.465599 0.085735 0.330817 K\n0.519975 0.412888 0.826525 K\n0.534401 0.914265 0.669183 K\n0.480025 0.587112 0.173475 K\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.984417 0.385786 0.301808 Br\n0.020801 0.118801 0.801709 Br\n0.015583 0.614214 0.698192 Br\n0.979199 0.881199 0.198291 Br\n0.496054 0.748140 0.456832 Br\n0.505612 0.748846 0.959243 Br\n0.503946 0.251860 0.543168 Br\n0.494388 0.251154 0.040757 Br\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ce2 N16 O36\n1.0\n6.872000 0.000000 0.000000\n0.000000 8.363612 0.000000\n0.000000 8.098694 13.244558\nCe N O\n2 16 36\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.231561 0.370038 0.659942 N\n0.268439 0.370038 0.159942 N\n0.768439 0.629962 0.340058 N\n0.731561 0.629962 0.840058 N\n0.262082 0.778204 0.181232 N\n0.237918 0.778204 0.681232 N\n0.737918 0.221796 0.818768 N\n0.762082 0.221796 0.318768 N\n0.275757 0.894912 0.885646 N\n0.224243 0.894912 0.385646 N\n0.724243 0.105088 0.114354 N\n0.775757 0.105088 0.614354 N\n0.250726 0.338930 0.946050 N\n0.249274 0.338930 0.446050 N\n0.749274 0.661070 0.053950 N\n0.750726 0.661070 0.553950 N\n0.281286 0.955133 0.119760 O\n0.218714 0.955133 0.619760 O\n0.718714 0.044867 0.880240 O\n0.781286 0.044867 0.380240 O\n0.111200 0.704302 0.167616 O\n0.388800 0.704302 0.667616 O\n0.888800 0.295698 0.832384 O\n0.611200 0.295698 0.332384 O\n0.381004 0.685570 0.248137 O\n0.118996 0.685570 0.748137 O\n0.618996 0.314430 0.751863 O\n0.881004 0.314430 0.251863 O\n0.295372 0.829474 0.980281 O\n0.204628 0.829474 0.480281 O\n0.704628 0.170526 0.019719 O\n0.795372 0.170526 0.519719 O\n0.127503 0.000707 0.844138 O\n0.372497 0.000707 0.344138 O\n0.872497 0.999293 0.155862 O\n0.627503 0.999293 0.655862 O\n0.391392 0.860044 0.837464 O\n0.108608 0.860044 0.337464 O\n0.608608 0.139956 0.162536 O\n0.891392 0.139956 0.662536 O\n0.282481 0.237293 0.908756 O\n0.217519 0.237293 0.408756 O\n0.717519 0.762707 0.091244 O\n0.782481 0.762707 0.591244 O\n0.094554 0.306929 0.996760 O\n0.405446 0.306929 0.496760 O\n0.905446 0.693071 0.003240 O\n0.594554 0.693071 0.503240 O\n0.365599 0.462205 0.934832 O\n0.134401 0.462205 0.434832 O\n0.634401 0.537795 0.065168 O\n0.865599 0.537795 0.565168 O\n",
"nsites": 54,
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"elements": [
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"N",
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],
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"density_atomic": 0.07093805266926412,
"volume": 761.2275495038645,
"volume_molar": 8.489295284263221,
"formula_full": "Ce2 N16 O36",
"formula_reduced": "Ce(N4O9)2",
"formula_anonymous": "AB8C18",
"energy": -354.96342108000005,
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"updated_at": "2021-11-28T01:34:41.092000Z",
"spacegroup": 14
},
{
"id": "mp-1027448",
"created_at": "2022-09-04T14:39:08.898883Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n1.672356 -2.896605 0.000000\n1.672356 2.896605 0.000000\n0.000000 0.000000 38.044568\nTe Mo Se S\n2 4 4 2\ndirect\n0.333333 0.666667 0.331581 Te\n0.333333 0.666667 0.231918 Te\n0.333333 0.666667 0.093928 Mo\n0.333333 0.666667 0.469711 Mo\n0.666667 0.333333 0.281791 Mo\n0.666667 0.333333 0.657528 Mo\n0.333333 0.666667 0.701331 Se\n0.666667 0.333333 0.425897 Se\n0.666667 0.333333 0.513463 Se\n0.333333 0.666667 0.613742 Se\n0.666667 0.333333 0.054002 S\n0.666667 0.333333 0.133856 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 4.590423828983982,
"density_atomic": 0.032556715522070734,
"volume": 368.58754968279897,
"volume_molar": 18.49738422144424,
"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
"energy": -82.64501858,
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"updated_at": "2021-11-28T01:34:30.550000Z",
"spacegroup": 156
},
{
"id": "mp-983407",
"created_at": "2022-09-04T14:39:08.903937Z",
"structure_string": "H2 Pd6\n1.0\n2.775363 -4.807070 0.000000\n2.775363 4.807070 0.000000\n0.000000 0.000000 4.081002\nH Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.174441 0.348881 0.250000 Pd\n0.651119 0.825559 0.250000 Pd\n0.174441 0.825559 0.250000 Pd\n0.825559 0.651119 0.750000 Pd\n0.348881 0.174441 0.750000 Pd\n0.825559 0.174441 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "H-Pd",
"density": 9.767772045341474,
"density_atomic": 0.07346710780850234,
"volume": 108.89226809979529,
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"formula_full": "H2 Pd6",
"formula_reduced": "HPd3",
"formula_anonymous": "AB3",
"energy": -33.96812607,
"energy_per_atom": -4.24601575875,
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"updated_at": "2021-11-28T01:34:35.869000Z",
"spacegroup": 194
},
{
"id": "mp-1103966",
"created_at": "2022-09-04T14:39:08.906691Z",
"structure_string": "Cd1 Mo6 Se8\n1.0\n4.766001 -4.893354 0.000000\n4.766001 4.893354 0.000000\n-0.258108 0.000000 6.825911\nCd Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.553591 0.418619 0.234117 Mo\n0.418619 0.234117 0.553591 Mo\n0.234117 0.553591 0.418619 Mo\n0.446409 0.581381 0.765883 Mo\n0.581381 0.765883 0.446409 Mo\n0.765883 0.446409 0.581381 Mo\n0.229061 0.229061 0.229061 Se\n0.770939 0.770939 0.770939 Se\n0.125488 0.376100 0.740023 Se\n0.376100 0.740023 0.125488 Se\n0.740023 0.125488 0.376100 Se\n0.874512 0.623900 0.259977 Se\n0.623900 0.259977 0.874512 Se\n0.259977 0.874512 0.623900 Se\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Cd-Mo-Se",
"density": 6.883085026707372,
"density_atomic": 0.0471129043436178,
"volume": 318.3841074750466,
"volume_molar": 12.782359406411327,
"formula_full": "Cd1 Mo6 Se8",
"formula_reduced": "Cd(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -105.0428197,
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"spacegroup": 148
},
{
"id": "mp-1180139",
"created_at": "2022-09-04T14:39:08.908380Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n6.239205 0.000000 0.000000\n0.000000 8.406568 0.000000\n0.000000 3.597083 7.912470\nMn C Br N\n2 8 6 2\ndirect\n0.003195 0.000257 0.999886 Mn\n0.503195 0.999743 0.000114 Mn\n0.758900 0.185713 0.395197 C\n0.784896 0.449662 0.168025 C\n0.769265 0.338204 0.461492 C\n0.258900 0.814287 0.604803 C\n0.284896 0.550338 0.831975 C\n0.269265 0.661796 0.538508 C\n0.902865 0.345648 0.316391 C\n0.402865 0.654352 0.683609 C\n0.253787 0.164473 0.752754 Br\n0.253332 0.099067 0.170649 Br\n0.253673 0.734547 0.069051 Br\n0.753787 0.835527 0.247246 Br\n0.753332 0.900933 0.829351 Br\n0.753673 0.265453 0.930949 Br\n0.635888 0.359408 0.301562 N\n0.135888 0.640592 0.698438 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"C",
"Br",
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],
"chemical_system": "Br-C-Mn-N",
"density": 2.854444389151276,
"density_atomic": 0.043372298997750296,
"volume": 415.01143393237356,
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"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -100.19116548,
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"spacegroup": 4
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{
"id": "mp-1200664",
"created_at": "2022-09-04T14:39:08.909545Z",
"structure_string": "Sr4 Cr8 O40\n1.0\n14.997645 0.000000 0.000000\n0.000000 7.276327 0.000000\n0.000000 2.482636 8.589936\nSr Cr O\n4 8 40\ndirect\n0.382784 0.313341 0.806762 Sr\n0.882784 0.186659 0.193238 Sr\n0.617216 0.686659 0.193238 Sr\n0.117216 0.813341 0.806762 Sr\n0.629828 0.096682 0.787785 Cr\n0.129828 0.403318 0.212215 Cr\n0.370172 0.903318 0.212215 Cr\n0.870172 0.596682 0.787785 Cr\n0.358000 0.903498 0.598243 Cr\n0.858000 0.596502 0.401757 Cr\n0.642000 0.096502 0.401757 Cr\n0.142000 0.403498 0.598243 Cr\n0.268220 0.843487 0.170749 O\n0.768220 0.656513 0.829251 O\n0.731780 0.156513 0.829251 O\n0.231780 0.343487 0.170749 O\n0.439499 0.729007 0.216870 O\n0.939499 0.770993 0.783130 O\n0.560501 0.270993 0.783130 O\n0.060501 0.229007 0.216870 O\n0.400499 0.090238 0.073065 O\n0.900499 0.409762 0.926935 O\n0.599501 0.909762 0.926935 O\n0.099501 0.590238 0.073065 O\n0.371204 0.957255 0.393689 O\n0.871204 0.542745 0.606311 O\n0.628796 0.042745 0.606311 O\n0.128796 0.457255 0.393689 O\n0.251713 0.904339 0.639187 O\n0.751713 0.595661 0.360813 O\n0.748287 0.095661 0.360813 O\n0.248287 0.404339 0.639187 O\n0.407724 0.070675 0.658556 O\n0.907724 0.429325 0.341444 O\n0.592276 0.929325 0.341444 O\n0.092276 0.570675 0.658556 O\n0.399408 0.693853 0.687641 O\n0.899408 0.806147 0.312359 O\n0.600592 0.306147 0.312359 O\n0.100592 0.193853 0.687641 O\n0.462675 0.463629 0.502071 O\n0.962675 0.036371 0.497929 O\n0.537325 0.536371 0.497929 O\n0.037325 0.963629 0.502071 O\n0.225540 0.996867 0.955330 O\n0.725540 0.503133 0.044670 O\n0.774460 0.003133 0.044670 O\n0.274460 0.496867 0.955330 O\n0.478921 0.453300 0.057963 O\n0.978921 0.046700 0.942037 O\n0.521079 0.546700 0.942037 O\n0.021079 0.953300 0.057963 O\n",
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"volume": 937.4005536795379,
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"formula_full": "Sr4 Cr8 O40",
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{
"id": "mp-27357",
"created_at": "2022-09-04T14:39:08.913328Z",
"structure_string": "Sn10 W16 O46\n1.0\n4.077982 -7.063272 0.000000\n4.077982 7.063272 0.000000\n0.000000 0.000000 19.491387\nSn W O\n10 16 46\ndirect\n0.200344 0.295791 0.250000 Sn\n0.904553 0.200344 0.750000 Sn\n0.295791 0.095447 0.750000 Sn\n0.704209 0.904553 0.250000 Sn\n0.095447 0.799656 0.250000 Sn\n0.799656 0.704209 0.750000 Sn\n0.333333 0.666667 0.060384 Sn\n0.666667 0.333333 0.560384 Sn\n0.666667 0.333333 0.939616 Sn\n0.333333 0.666667 0.439616 Sn\n0.748716 0.943616 0.569904 W\n0.805100 0.748716 0.069904 W\n0.943616 0.194900 0.069904 W\n0.056384 0.805100 0.569904 W\n0.194900 0.251284 0.569904 W\n0.251284 0.056384 0.069904 W\n0.748716 0.943616 0.930096 W\n0.805100 0.748716 0.430096 W\n0.943616 0.194900 0.430096 W\n0.056384 0.805100 0.930096 W\n0.194900 0.251284 0.930096 W\n0.251284 0.056384 0.430096 W\n0.333333 0.666667 0.674446 W\n0.666667 0.333333 0.174446 W\n0.666667 0.333333 0.325554 W\n0.333333 0.666667 0.825554 W\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.176211 0.223988 0.377646 O\n0.952223 0.176211 0.877646 O\n0.223988 0.047777 0.877646 O\n0.776012 0.952223 0.377646 O\n0.047777 0.823789 0.377646 O\n0.823789 0.776012 0.877646 O\n0.823789 0.776012 0.622354 O\n0.047777 0.823789 0.122354 O\n0.776012 0.952223 0.122354 O\n0.223988 0.047777 0.622354 O\n0.952223 0.176211 0.622354 O\n0.176211 0.223988 0.122354 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.145439 0.404784 0.496058 O\n0.740654 0.145439 0.503942 O\n0.740654 0.145439 0.996058 O\n0.595216 0.740654 0.496058 O\n0.259346 0.854561 0.496058 O\n0.854561 0.595216 0.996058 O\n0.854561 0.595216 0.503942 O\n0.259346 0.854561 0.003942 O\n0.595216 0.740654 0.003942 O\n0.404784 0.259346 0.503942 O\n0.467919 0.291158 0.250000 O\n0.176761 0.467919 0.750000 O\n0.291158 0.823239 0.750000 O\n0.708842 0.176761 0.250000 O\n0.823239 0.532081 0.250000 O\n0.532081 0.708842 0.750000 O\n0.482369 0.121292 0.129224 O\n0.361077 0.482369 0.629224 O\n0.121292 0.638923 0.629224 O\n0.878708 0.361077 0.129224 O\n0.638923 0.517631 0.129224 O\n0.517631 0.878708 0.629224 O\n0.517631 0.878708 0.870776 O\n0.638923 0.517631 0.370776 O\n0.878708 0.361077 0.370776 O\n0.121292 0.638923 0.870776 O\n0.361077 0.482369 0.870776 O\n0.482369 0.121292 0.370776 O\n0.145439 0.404784 0.003942 O\n0.404784 0.259346 0.996058 O\n",
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"density": 7.19390066659721,
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"volume": 1122.8557710932319,
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"formula_full": "Sn10 W16 O46",
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{
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"structure_string": "Li2 Mn4 F14\n1.0\n5.532625 0.000000 0.000000\n0.000000 5.260159 0.000000\n0.000000 1.771263 9.671615\nLi Mn F\n2 4 14\ndirect\n0.083911 0.500000 0.750000 Li\n0.916089 0.500000 0.250000 Li\n0.745332 0.932950 0.929309 Mn\n0.254668 0.932950 0.429309 Mn\n0.745332 0.067050 0.570691 Mn\n0.254668 0.067050 0.070691 Mn\n0.586264 0.000000 0.750000 F\n0.413736 0.000000 0.250000 F\n0.102646 0.836659 0.605173 F\n0.897354 0.836659 0.105173 F\n0.595429 0.777744 0.519126 F\n0.404571 0.777744 0.019126 F\n0.899402 0.670581 0.865023 F\n0.100598 0.670581 0.365023 F\n0.899402 0.329419 0.634977 F\n0.100598 0.329419 0.134977 F\n0.595429 0.222256 0.980874 F\n0.404571 0.222256 0.480874 F\n0.102646 0.163341 0.894827 F\n0.897354 0.163341 0.394827 F\n",
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"elements": [
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],
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"density": 2.9474924363334964,
"density_atomic": 0.07105602175799322,
"volume": 281.46805161872385,
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"formula_full": "Li2 Mn4 F14",
"formula_reduced": "LiMn2F7",
"formula_anonymous": "AB2C7",
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"spacegroup": 13
},
{
"id": "mp-559832",
"created_at": "2022-09-04T14:39:08.916773Z",
"structure_string": "Hg12 S8 Br8\n1.0\n4.879257 9.112766 0.000000\n-4.879257 9.112766 0.000000\n0.000000 0.174793 9.723790\nHg S Br\n12 8 8\ndirect\n0.908071 0.333425 0.796874 Hg\n0.333425 0.908071 0.796874 Hg\n0.762382 0.237618 0.500000 Hg\n0.091929 0.666575 0.203126 Hg\n0.751137 0.751137 0.776608 Hg\n0.487416 0.487416 0.766296 Hg\n0.237618 0.762382 0.500000 Hg\n0.248863 0.248863 0.223392 Hg\n0.512584 0.512584 0.233704 Hg\n0.666575 0.091929 0.203126 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.739068 0.238818 0.749185 S\n0.506573 0.001505 0.750508 S\n0.001505 0.506573 0.750508 S\n0.998495 0.493427 0.249492 S\n0.260932 0.761182 0.250815 S\n0.761182 0.260932 0.250815 S\n0.493427 0.998495 0.249492 S\n0.238818 0.739068 0.749185 S\n0.123009 0.123009 0.994124 Br\n0.123984 0.123984 0.532822 Br\n0.876991 0.876991 0.005876 Br\n0.382194 0.382194 0.024042 Br\n0.626146 0.626146 0.506349 Br\n0.373854 0.373854 0.493651 Br\n0.876016 0.876016 0.467178 Br\n0.617806 0.617806 0.975958 Br\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-Hg-S",
"density": 6.342582166582429,
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"volume": 864.7080041490124,
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"formula_full": "Hg12 S8 Br8",
"formula_reduced": "Hg3(SBr)2",
"formula_anonymous": "A2B2C3",
"energy": -67.01197374,
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"updated_at": "2021-11-28T01:34:35.972000Z",
"spacegroup": 12
},
{
"id": "mp-757871",
"created_at": "2022-09-04T14:39:08.918052Z",
"structure_string": "Li3 Co1 Ni3 O8\n1.0\n5.075196 1.498479 -2.460702\n1.631659 -5.526265 0.000000\n1.631659 -2.522254 -4.917096\nLi Co Ni O\n3 1 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.216506 0.228314 0.011809 O\n0.216506 0.228314 0.543371 O\n0.216506 0.759877 0.011809 O\n0.218275 0.739425 0.521151 O\n0.781725 0.260575 0.478849 O\n0.783494 0.240123 0.988191 O\n0.783494 0.771686 0.456629 O\n0.783494 0.771686 0.988191 O\n",
"nsites": 15,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.622947585436621,
"density_atomic": 0.10879787434599689,
"volume": 137.8703406676613,
"volume_molar": 5.535163987532059,
"formula_full": "Li3 Co1 Ni3 O8",
"formula_reduced": "Li3CoNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -91.17332546,
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"updated_at": "2021-11-28T01:34:40.781000Z",
"spacegroup": 166
},
{
"id": "mp-1209459",
"created_at": "2022-09-04T14:39:08.918725Z",
"structure_string": "Rb4 In12 O20\n1.0\n0.000000 -3.342229 0.000000\n-9.812547 0.000000 0.000000\n0.000000 0.000000 -17.024601\nRb In O\n4 12 20\ndirect\n0.750000 0.500882 0.384147 Rb\n0.250000 0.499118 0.615853 Rb\n0.250000 0.999118 0.884147 Rb\n0.750000 0.000882 0.115853 Rb\n0.750000 0.844967 0.302733 In\n0.250000 0.155033 0.697267 In\n0.250000 0.655033 0.802733 In\n0.750000 0.344967 0.197267 In\n0.750000 0.651414 0.976779 In\n0.250000 0.348586 0.023221 In\n0.250000 0.848586 0.476779 In\n0.750000 0.151414 0.523221 In\n0.750000 0.861849 0.647926 In\n0.250000 0.138151 0.352074 In\n0.250000 0.638151 0.147926 In\n0.750000 0.361849 0.852074 In\n0.750000 0.997229 0.424018 O\n0.250000 0.002771 0.575982 O\n0.250000 0.502771 0.924018 O\n0.750000 0.497229 0.075982 O\n0.750000 0.750598 0.535259 O\n0.250000 0.249402 0.464741 O\n0.250000 0.749402 0.035259 O\n0.750000 0.250598 0.964741 O\n0.750000 0.745907 0.191678 O\n0.250000 0.254093 0.808322 O\n0.250000 0.754093 0.691678 O\n0.750000 0.245907 0.308322 O\n0.750000 0.755940 0.867444 O\n0.250000 0.244060 0.132556 O\n0.250000 0.744060 0.367444 O\n0.750000 0.255940 0.632556 O\n0.750000 0.523418 0.769089 O\n0.250000 0.476582 0.230911 O\n0.250000 0.976582 0.269089 O\n0.750000 0.023418 0.730911 O\n",
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"elements": [
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],
"chemical_system": "In-O-Rb",
"density": 6.066178946999579,
"density_atomic": 0.06447741318053787,
"volume": 558.3350544662729,
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"formula_full": "Rb4 In12 O20",
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"energy": -205.3351803,
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"updated_at": "2021-11-28T01:34:31.245000Z",
"spacegroup": 62
}
]
}