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{
"id": "mp-746670",
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"structure_string": "Co4 H88 C12 N24 O32\n1.0\n9.707302 0.000000 0.000000\n0.000000 10.291615 0.000000\n0.000000 0.000000 13.241458\nCo H C N O\n4 88 12 24 32\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.640513 0.013847 0.837898 H\n0.359487 0.986153 0.837898 H\n0.140513 0.486153 0.662102 H\n0.859487 0.513847 0.662102 H\n0.359487 0.986153 0.162102 H\n0.640513 0.013847 0.162102 H\n0.859487 0.513847 0.337898 H\n0.140513 0.486153 0.337898 H\n0.601555 0.856960 0.861005 H\n0.398445 0.143040 0.861005 H\n0.101555 0.643040 0.638995 H\n0.898445 0.356960 0.638995 H\n0.398445 0.143040 0.138995 H\n0.601555 0.856960 0.138995 H\n0.898445 0.356960 0.361005 H\n0.101555 0.643040 0.361005 H\n0.727390 0.929599 0.923739 H\n0.272610 0.070401 0.923739 H\n0.227390 0.570401 0.576261 H\n0.772610 0.429599 0.576261 H\n0.272610 0.070401 0.076261 H\n0.727390 0.929599 0.076261 H\n0.772610 0.429599 0.423739 H\n0.227390 0.570401 0.423739 H\n0.564661 0.226580 0.937779 H\n0.435339 0.773420 0.937779 H\n0.064661 0.273420 0.562221 H\n0.935339 0.726580 0.562221 H\n0.435339 0.773420 0.062221 H\n0.564661 0.226580 0.062221 H\n0.935339 0.726580 0.437779 H\n0.064661 0.273420 0.437779 H\n0.695693 0.159141 0.000000 H\n0.304307 0.840859 0.000000 H\n0.195693 0.340859 0.500000 H\n0.804307 0.659141 0.500000 H\n0.023122 0.366032 0.840901 H\n0.976878 0.633968 0.840901 H\n0.523122 0.133968 0.659099 H\n0.476878 0.866032 0.659099 H\n0.976878 0.633968 0.159099 H\n0.023122 0.366032 0.159099 H\n0.476878 0.866032 0.340901 H\n0.523122 0.133968 0.340901 H\n0.919130 0.287823 0.920967 H\n0.080870 0.712177 0.920967 H\n0.419130 0.212177 0.579033 H\n0.580870 0.787823 0.579033 H\n0.080870 0.712177 0.079033 H\n0.919130 0.287823 0.079033 H\n0.580870 0.787823 0.420967 H\n0.419130 0.212177 0.420967 H\n0.857173 0.410043 0.854660 H\n0.142827 0.589957 0.854660 H\n0.357173 0.089957 0.645340 H\n0.642827 0.910043 0.645340 H\n0.142827 0.589957 0.145340 H\n0.857173 0.410043 0.145340 H\n0.642827 0.910043 0.354660 H\n0.357173 0.089957 0.354660 H\n0.756660 0.562027 0.937795 H\n0.243340 0.437973 0.937795 H\n0.256660 0.937973 0.562205 H\n0.743340 0.062027 0.562205 H\n0.243340 0.437973 0.062205 H\n0.756660 0.562027 0.062205 H\n0.743340 0.062027 0.437795 H\n0.256660 0.937973 0.437795 H\n0.832035 0.683458 0.000000 H\n0.167965 0.316542 0.000000 H\n0.332035 0.816542 0.500000 H\n0.667965 0.183458 0.500000 H\n0.769612 0.145639 0.721978 H\n0.230388 0.854361 0.721978 H\n0.269612 0.354361 0.778022 H\n0.730388 0.645639 0.778022 H\n0.230388 0.854361 0.278022 H\n0.769612 0.145639 0.278022 H\n0.730388 0.645639 0.221978 H\n0.269612 0.354361 0.221978 H\n0.666328 0.244600 0.773574 H\n0.333672 0.755400 0.773574 H\n0.166328 0.255400 0.726426 H\n0.833672 0.744600 0.726426 H\n0.333672 0.755400 0.226426 H\n0.666328 0.244600 0.226426 H\n0.833672 0.744600 0.273574 H\n0.166328 0.255400 0.273574 H\n0.998763 0.076237 0.000000 C\n0.001237 0.923763 0.000000 C\n0.498763 0.423763 0.500000 C\n0.501237 0.576237 0.500000 C\n0.525547 0.427646 0.831550 C\n0.474453 0.572354 0.831550 C\n0.025547 0.072354 0.668450 C\n0.974453 0.927646 0.668450 C\n0.474453 0.572354 0.168450 C\n0.525547 0.427646 0.168450 C\n0.974453 0.927646 0.331550 C\n0.025547 0.072354 0.331550 C\n0.630543 0.943575 0.893410 N\n0.369457 0.056425 0.893410 N\n0.130543 0.556425 0.606590 N\n0.869457 0.443575 0.606590 N\n0.369457 0.056425 0.106590 N\n0.630543 0.943575 0.106590 N\n0.869457 0.443575 0.393410 N\n0.130543 0.556425 0.393410 N\n0.590406 0.172132 0.000000 N\n0.409594 0.827868 0.000000 N\n0.090406 0.327868 0.500000 N\n0.909594 0.672132 0.500000 N\n0.943336 0.378135 0.892027 N\n0.056664 0.621865 0.892027 N\n0.443336 0.121865 0.607973 N\n0.556664 0.878135 0.607973 N\n0.056664 0.621865 0.107973 N\n0.943336 0.378135 0.107973 N\n0.556664 0.878135 0.392027 N\n0.443336 0.121865 0.392027 N\n0.815460 0.584180 0.000000 N\n0.184540 0.415820 0.000000 N\n0.315460 0.915820 0.500000 N\n0.684540 0.084180 0.500000 N\n0.881633 0.130915 0.000000 O\n0.118367 0.869085 0.000000 O\n0.381633 0.369085 0.500000 O\n0.618367 0.630915 0.500000 O\n0.113422 0.135097 0.000000 O\n0.886578 0.864903 0.000000 O\n0.613422 0.364903 0.500000 O\n0.386578 0.635097 0.500000 O\n0.654468 0.408227 0.827597 O\n0.345532 0.591773 0.827597 O\n0.154468 0.091773 0.672403 O\n0.845532 0.908227 0.672403 O\n0.345532 0.591773 0.172403 O\n0.654468 0.408227 0.172403 O\n0.845532 0.908227 0.327597 O\n0.154468 0.091773 0.327597 O\n0.434734 0.339072 0.836334 O\n0.565266 0.660928 0.836334 O\n0.934734 0.160928 0.663666 O\n0.065266 0.839072 0.663666 O\n0.565266 0.660928 0.163666 O\n0.434734 0.339072 0.163666 O\n0.065266 0.839072 0.336334 O\n0.934734 0.160928 0.336334 O\n0.673928 0.154141 0.748041 O\n0.326072 0.845859 0.748041 O\n0.173928 0.345859 0.751959 O\n0.826072 0.654141 0.751959 O\n0.326072 0.845859 0.251959 O\n0.673928 0.154141 0.251959 O\n0.826072 0.654141 0.248041 O\n0.173928 0.345859 0.248041 O\n",
"nsites": 160,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Co-H-N-O",
"density": 1.6527933171255813,
"density_atomic": 0.12094895016198871,
"volume": 1322.8721686770298,
"volume_molar": 4.979076504537209,
"formula_full": "Co4 H88 C12 N24 O32",
"formula_reduced": "CoH22C3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -937.05168827,
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"updated_at": "2021-11-28T01:36:56.758000Z",
"spacegroup": 58
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{
"id": "mp-1187714",
"created_at": "2022-09-04T14:45:16.475874Z",
"structure_string": "U1 Pd1 O3\n1.0\n4.210241 0.000000 0.000000\n0.000000 4.210241 0.000000\n0.000000 0.000000 4.210241\nU Pd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"updated_at": "2021-11-28T01:36:56.649000Z",
"spacegroup": 221
},
{
"id": "mp-1213339",
"created_at": "2022-09-04T14:45:16.191209Z",
"structure_string": "Cu12 Sn12 Pd24\n1.0\n3.942044 0.000000 0.000000\n0.000000 12.379009 0.000000\n0.000000 0.000000 15.591496\nCu Sn Pd\n12 12 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.247756 Cu\n0.500000 0.500000 0.752244 Cu\n0.500000 0.161056 0.500000 Cu\n0.500000 0.838944 0.500000 Cu\n0.500000 0.000000 0.376018 Cu\n0.500000 0.000000 0.623982 Cu\n0.000000 0.167820 0.125179 Cu\n0.000000 0.832180 0.874821 Cu\n0.000000 0.832180 0.125179 Cu\n0.000000 0.167820 0.874821 Cu\n0.000000 0.000000 0.000000 Sn\n0.000000 0.328448 0.251575 Sn\n0.000000 0.671552 0.748425 Sn\n0.000000 0.671552 0.251575 Sn\n0.000000 0.328448 0.748425 Sn\n0.000000 0.333170 0.000000 Sn\n0.000000 0.666830 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.331881 0.500000 Sn\n0.000000 0.668119 0.500000 Sn\n0.000000 0.000000 0.251457 Sn\n0.000000 0.000000 0.748543 Sn\n0.500000 0.163401 0.248782 Pd\n0.500000 0.836599 0.751218 Pd\n0.500000 0.836599 0.248782 Pd\n0.500000 0.163401 0.751218 Pd\n0.000000 0.159750 0.383956 Pd\n0.000000 0.840250 0.616044 Pd\n0.000000 0.840250 0.383956 Pd\n0.000000 0.159750 0.616044 Pd\n0.000000 0.500000 0.373061 Pd\n0.000000 0.500000 0.626939 Pd\n0.000000 0.500000 0.126472 Pd\n0.000000 0.500000 0.873528 Pd\n0.500000 0.336609 0.376833 Pd\n0.500000 0.663391 0.623167 Pd\n0.500000 0.663391 0.376833 Pd\n0.500000 0.336609 0.623167 Pd\n0.500000 0.164519 0.000000 Pd\n0.500000 0.835481 0.000000 Pd\n0.500000 0.334640 0.123772 Pd\n0.500000 0.665360 0.876228 Pd\n0.500000 0.665360 0.123772 Pd\n0.500000 0.334640 0.876228 Pd\n0.500000 0.000000 0.124302 Pd\n0.500000 0.000000 0.875698 Pd\n",
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"volume": 760.8431479298727,
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"formula_full": "Cu12 Sn12 Pd24",
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"spacegroup": 47
},
{
"id": "mp-1189541",
"created_at": "2022-09-04T14:45:16.197168Z",
"structure_string": "Na4 Br4 O12\n1.0\n7.779176 0.000000 0.000000\n0.000000 7.779176 0.000000\n0.000000 0.000000 7.779176\nNa Br O\n4 4 12\ndirect\n0.498730 0.998730 0.501270 Na\n0.998730 0.501270 0.498730 Na\n0.501270 0.498730 0.998730 Na\n0.001270 0.001270 0.001270 Na\n0.050960 0.550960 0.949040 Br\n0.550960 0.949040 0.050960 Br\n0.949040 0.050960 0.550960 Br\n0.449040 0.449040 0.449040 Br\n0.234785 0.452193 0.891125 O\n0.108875 0.734785 0.047807 O\n0.952193 0.608875 0.765215 O\n0.734785 0.047807 0.108875 O\n0.608875 0.765215 0.952193 O\n0.452193 0.891125 0.234785 O\n0.765215 0.952193 0.608875 O\n0.891125 0.234785 0.452193 O\n0.047807 0.108875 0.734785 O\n0.265215 0.547807 0.391125 O\n0.391125 0.265215 0.547807 O\n0.547807 0.391125 0.265215 O\n",
"nsites": 20,
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"density": 2.128993930994647,
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"volume": 470.7613416419403,
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"formula_full": "Na4 Br4 O12",
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"spacegroup": 198
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{
"id": "mp-760302",
"created_at": "2022-09-04T14:45:16.205088Z",
"structure_string": "Li4 Fe3 Co3 Ni2 O16\n1.0\n2.883499 5.002716 0.000000\n-2.883499 5.002716 0.000000\n0.000000 0.044605 9.560263\nLi Fe Co Ni O\n4 3 3 2 16\ndirect\n0.664113 0.664113 0.105022 Li\n0.005077 0.005077 0.000591 Li\n0.005718 0.005718 0.502507 Li\n0.330604 0.330604 0.609217 Li\n0.829984 0.829984 0.784779 Fe\n0.168086 0.660733 0.284871 Fe\n0.660733 0.168086 0.284871 Fe\n0.336658 0.830393 0.786852 Co\n0.830393 0.336658 0.786852 Co\n0.169001 0.169001 0.287914 Co\n0.668015 0.668015 0.512452 Ni\n0.332600 0.332600 0.010383 Ni\n0.323005 0.848794 0.392484 O\n0.518719 0.518719 0.675062 O\n0.659136 0.659136 0.894242 O\n0.006918 0.006918 0.688100 O\n0.006793 0.006793 0.186339 O\n0.848794 0.323005 0.392484 O\n0.509441 0.962375 0.670212 O\n0.962375 0.509441 0.670212 O\n0.159270 0.159270 0.886017 O\n0.840357 0.840357 0.397306 O\n0.034456 0.471771 0.168100 O\n0.471771 0.034456 0.168100 O\n0.328798 0.328798 0.398789 O\n0.166906 0.681105 0.891973 O\n0.480828 0.480828 0.164404 O\n0.681105 0.166906 0.891973 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.488044442804802,
"density_atomic": 0.10151554294540915,
"volume": 275.81983199417294,
"volume_molar": 5.932235188101646,
"formula_full": "Li4 Fe3 Co3 Ni2 O16",
"formula_reduced": "Li4Fe3Co3(NiO8)2",
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"energy": -186.40416865,
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"spacegroup": 8
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{
"id": "mp-1193478",
"created_at": "2022-09-04T14:45:16.207292Z",
"structure_string": "Rb4 Mn4 Cl12 O8\n1.0\n7.050344 0.000000 0.000000\n0.000000 9.291690 0.000000\n0.000000 0.000000 11.134832\nRb Mn Cl O\n4 4 12 8\ndirect\n0.000000 0.750000 0.635987 Rb\n0.000000 0.250000 0.864013 Rb\n0.000000 0.250000 0.364013 Rb\n0.000000 0.750000 0.135987 Rb\n0.558695 0.500000 0.750000 Mn\n0.441305 0.000000 0.750000 Mn\n0.441305 0.500000 0.250000 Mn\n0.558695 0.000000 0.250000 Mn\n0.772413 0.578630 0.892802 Cl\n0.227587 0.921370 0.892802 Cl\n0.227587 0.078630 0.607198 Cl\n0.772413 0.421370 0.607198 Cl\n0.227587 0.421370 0.107198 Cl\n0.772413 0.078630 0.107198 Cl\n0.772413 0.921370 0.392802 Cl\n0.227587 0.578630 0.392802 Cl\n0.500000 0.750000 0.651993 Cl\n0.500000 0.250000 0.848007 Cl\n0.500000 0.250000 0.348007 Cl\n0.500000 0.750000 0.151993 Cl\n0.279180 0.529351 0.803217 O\n0.720820 0.970649 0.803217 O\n0.720820 0.029351 0.696783 O\n0.279180 0.470649 0.696783 O\n0.720820 0.470649 0.196783 O\n0.279180 0.029351 0.196783 O\n0.279180 0.970649 0.303217 O\n0.720820 0.529351 0.303217 O\n",
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"elements": [
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"formula_full": "Rb4 Mn4 Cl12 O8",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 54
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{
"id": "mp-1245641",
"created_at": "2022-09-04T14:45:16.208100Z",
"structure_string": "Mn1 Fe10 N8\n1.0\n7.832171 -0.228090 0.126531\n1.039889 3.678292 -0.000000\n1.796149 -0.507789 5.984730\nMn Fe N\n1 10 8\ndirect\n-0.000000 0.500000 0.500000 Mn\n0.466374 0.766814 0.844931 Fe\n0.533626 0.233186 0.155069 Fe\n0.021659 0.989170 0.780334 Fe\n0.978341 0.010830 0.219666 Fe\n0.653483 0.673259 0.416782 Fe\n0.346517 0.326741 0.583218 Fe\n0.803502 0.598249 0.974774 Fe\n0.196498 0.401751 0.025226 Fe\n0.713112 0.143444 0.653589 Fe\n0.286888 0.856556 0.346411 Fe\n0.230674 0.884663 0.054564 N\n0.769326 0.115337 0.945436 N\n0.389290 0.805354 0.591764 N\n0.610710 0.194646 0.408236 N\n0.729534 0.635234 0.694128 N\n0.270466 0.364766 0.305872 N\n0.079946 0.460027 0.779228 N\n0.920054 0.539973 0.220772 N\n",
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