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{
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{
"id": "mp-1219669",
"created_at": "2022-09-04T14:48:13.898731Z",
"structure_string": "Pu2 O3\n1.0\n3.837773 0.000000 0.000000\n0.000000 3.837773 0.000000\n0.000000 0.000000 5.478734\nPu O\n2 3\ndirect\n0.500000 0.000000 0.766139 Pu\n0.000000 0.500000 0.233861 Pu\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1043092",
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"structure_string": "Ca4 Ti4 Ni4 P8 O36\n1.0\n6.491340 0.000000 0.000000\n0.000000 7.519222 0.000000\n0.000000 0.000000 14.281010\nCa Ti Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.882181 0.780889 Ca\n0.750000 0.617819 0.280889 Ca\n0.250000 0.117819 0.219111 Ca\n0.250000 0.382181 0.719111 Ca\n0.750000 0.344468 0.883311 Ti\n0.250000 0.655532 0.116689 Ti\n0.250000 0.844468 0.616689 Ti\n0.750000 0.155532 0.383311 Ti\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.350215 0.937594 P\n0.750000 0.649785 0.062406 P\n0.750000 0.850215 0.562406 P\n0.250000 0.149785 0.437594 P\n0.750000 0.391431 0.691671 P\n0.250000 0.608569 0.308329 P\n0.250000 0.891431 0.808329 P\n0.750000 0.108569 0.191671 P\n0.051886 0.606829 0.367762 O\n0.551886 0.393171 0.632238 O\n0.948114 0.106829 0.132238 O\n0.448114 0.893171 0.867762 O\n0.948114 0.393171 0.632238 O\n0.448114 0.606829 0.367762 O\n0.051886 0.893171 0.867762 O\n0.551886 0.106829 0.132238 O\n0.250000 0.332991 0.484790 O\n0.750000 0.667009 0.515210 O\n0.750000 0.832991 0.015210 O\n0.250000 0.167009 0.984790 O\n0.750000 0.141099 0.941847 O\n0.250000 0.858901 0.058153 O\n0.250000 0.641099 0.558153 O\n0.750000 0.358901 0.441847 O\n0.750000 0.219658 0.755907 O\n0.250000 0.780342 0.244093 O\n0.250000 0.719658 0.744093 O\n0.750000 0.280342 0.255907 O\n0.438259 0.129877 0.370946 O\n0.938259 0.870123 0.629054 O\n0.561741 0.629877 0.129054 O\n0.061741 0.370123 0.870946 O\n0.561741 0.870123 0.629054 O\n0.061741 0.129877 0.370946 O\n0.438259 0.370123 0.870946 O\n0.938259 0.629877 0.129054 O\n0.750000 0.957900 0.267278 O\n0.250000 0.042100 0.732722 O\n0.250000 0.457900 0.232722 O\n0.750000 0.542100 0.767278 O\n0.750000 0.994045 0.486578 O\n0.250000 0.005955 0.513422 O\n0.250000 0.494045 0.013422 O\n0.750000 0.505955 0.986578 O\n",
"nsites": 56,
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"elements": [
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"density": 3.3597055760797803,
"density_atomic": 0.08033815236380387,
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"volume_molar": 7.495991111084177,
"formula_full": "Ca4 Ti4 Ni4 P8 O36",
"formula_reduced": "CaTiNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -447.67185547,
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"spacegroup": 62
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{
"id": "mp-29097",
"created_at": "2022-09-04T14:48:13.871819Z",
"structure_string": "Hg24 Te8 Br32\n1.0\n13.030674 0.000000 0.000000\n0.000000 13.253826 0.000000\n0.000000 0.000000 13.384687\nHg Te Br\n24 8 32\ndirect\n0.619525 0.089347 0.188576 Hg\n0.319798 0.309060 0.234850 Hg\n0.180202 0.690940 0.734850 Hg\n0.680202 0.809060 0.265150 Hg\n0.180202 0.809060 0.234850 Hg\n0.680202 0.690940 0.765150 Hg\n0.819798 0.309060 0.265150 Hg\n0.319798 0.190940 0.734850 Hg\n0.819798 0.190940 0.765150 Hg\n0.119525 0.410653 0.811424 Hg\n0.380475 0.589347 0.311424 Hg\n0.880475 0.910653 0.688576 Hg\n0.380475 0.910653 0.811424 Hg\n0.880475 0.589347 0.188576 Hg\n0.619525 0.410653 0.688576 Hg\n0.119525 0.089347 0.311424 Hg\n0.230939 0.096891 0.012901 Hg\n0.730939 0.403109 0.987099 Hg\n0.769061 0.596891 0.487099 Hg\n0.269061 0.903109 0.512901 Hg\n0.769061 0.903109 0.987099 Hg\n0.269061 0.596891 0.012901 Hg\n0.230939 0.403109 0.512901 Hg\n0.730939 0.096891 0.487099 Hg\n0.402705 0.096076 0.897401 Te\n0.902705 0.403924 0.102599 Te\n0.597295 0.596076 0.602599 Te\n0.097295 0.903924 0.397401 Te\n0.597295 0.903924 0.102599 Te\n0.097295 0.596076 0.897401 Te\n0.402705 0.403924 0.397401 Te\n0.902705 0.096076 0.602599 Te\n0.331866 0.098145 0.228602 Br\n0.831866 0.401855 0.771398 Br\n0.668134 0.598145 0.271398 Br\n0.168134 0.901855 0.728602 Br\n0.668134 0.901855 0.771398 Br\n0.168134 0.598145 0.228602 Br\n0.331866 0.401855 0.728602 Br\n0.831866 0.098145 0.271398 Br\n0.057914 0.084941 0.100208 Br\n0.557914 0.415059 0.899792 Br\n0.942086 0.584941 0.399792 Br\n0.442086 0.915059 0.600208 Br\n0.942086 0.915059 0.899792 Br\n0.442086 0.584941 0.100208 Br\n0.057914 0.415059 0.600208 Br\n0.595565 0.216522 0.676315 Br\n0.761917 0.165026 0.948299 Br\n0.261917 0.334974 0.051701 Br\n0.238083 0.665026 0.551701 Br\n0.738083 0.834974 0.448299 Br\n0.238083 0.834974 0.051701 Br\n0.738083 0.665026 0.948299 Br\n0.761917 0.334974 0.448299 Br\n0.261917 0.165026 0.551701 Br\n0.095565 0.216522 0.823685 Br\n0.595565 0.283478 0.176315 Br\n0.904435 0.716522 0.676315 Br\n0.404435 0.783478 0.323685 Br\n0.904435 0.783478 0.176315 Br\n0.404435 0.716522 0.823685 Br\n0.095565 0.283478 0.323685 Br\n0.557914 0.084941 0.399792 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Hg-Te",
"density": 6.0282660660135265,
"density_atomic": 0.02768621644201961,
"volume": 2311.6195791515465,
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"formula_full": "Hg24 Te8 Br32",
"formula_reduced": "Hg3TeBr4",
"formula_anonymous": "AB3C4",
"energy": -132.26761639,
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"total_magnetization": 1.26e-05,
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"updated_at": "2021-11-28T01:38:45.110000Z",
"spacegroup": 61
},
{
"id": "mp-753265",
"created_at": "2022-09-04T14:48:13.879157Z",
"structure_string": "V4 F20\n1.0\n9.710533 0.000000 0.000000\n0.000000 5.236751 0.000000\n0.000000 3.650810 8.117412\nV F\n4 20\ndirect\n0.738710 0.080686 0.067340 V\n0.238710 0.919314 0.432660 V\n0.761290 0.080686 0.567340 V\n0.261290 0.919314 0.932660 V\n0.642470 0.805013 0.661788 F\n0.638892 0.355488 0.078532 F\n0.880396 0.311450 0.021219 F\n0.111267 0.149151 0.305042 F\n0.798519 0.079261 0.375747 F\n0.861108 0.355488 0.578532 F\n0.142470 0.194987 0.838212 F\n0.619604 0.311450 0.521219 F\n0.388733 0.149151 0.805042 F\n0.701481 0.079261 0.875747 F\n0.298519 0.920739 0.124253 F\n0.611267 0.850849 0.194958 F\n0.380396 0.688550 0.478781 F\n0.857530 0.805013 0.161788 F\n0.138892 0.644512 0.421468 F\n0.201481 0.920739 0.624253 F\n0.888733 0.850849 0.694958 F\n0.119604 0.688550 0.978781 F\n0.361108 0.644512 0.921468 F\n0.357530 0.194987 0.338212 F\n",
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{
"id": "mp-3693",
"created_at": "2022-09-04T14:48:13.881145Z",
"structure_string": "Ho1 B1 Pd3\n1.0\n4.312194 0.000000 0.000000\n0.000000 4.312194 0.000000\n0.000000 0.000000 4.312194\nHo B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"density": 10.250866594802694,
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"volume": 80.1853211410746,
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"formula_full": "Ho1 B1 Pd3",
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"updated_at": "2021-11-28T01:38:38.068000Z",
"spacegroup": 221
},
{
"id": "mp-1213166",
"created_at": "2022-09-04T14:48:13.883225Z",
"structure_string": "Cs4 Sm4 Br12\n1.0\n8.012571 0.000000 0.000000\n0.000000 8.362195 0.000000\n0.000000 0.000000 11.650269\nCs Sm Br\n4 4 12\ndirect\n0.028939 0.445361 0.250000 Cs\n0.971061 0.554639 0.750000 Cs\n0.528939 0.054639 0.750000 Cs\n0.471061 0.945361 0.250000 Cs\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.284324 0.218404 0.024043 Br\n0.715676 0.781596 0.975957 Br\n0.784324 0.281596 0.975957 Br\n0.715676 0.781596 0.524043 Br\n0.215676 0.718404 0.024043 Br\n0.284324 0.218404 0.475957 Br\n0.215676 0.718404 0.475957 Br\n0.784324 0.281596 0.524043 Br\n0.551873 0.499889 0.250000 Br\n0.448127 0.500111 0.750000 Br\n0.051873 0.000111 0.750000 Br\n0.948127 0.999889 0.250000 Br\n",
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"elements": [
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"formula_full": "Cs4 Sm4 Br12",
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{
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"structure_string": "Si10 Rh8\n1.0\n3.559057 0.000000 0.000000\n0.000000 5.988273 0.000000\n0.000000 2.180594 12.256196\nSi Rh\n10 8\ndirect\n0.750000 0.487041 0.077398 Si\n0.750000 0.020147 0.139824 Si\n0.250000 0.361510 0.635355 Si\n0.250000 0.106791 0.422450 Si\n0.250000 0.532887 0.223842 Si\n0.250000 0.512959 0.922602 Si\n0.750000 0.638490 0.364645 Si\n0.750000 0.467113 0.776158 Si\n0.250000 0.979853 0.860176 Si\n0.750000 0.893209 0.577550 Si\n0.250000 0.699912 0.500037 Rh\n0.750000 0.300088 0.499963 Rh\n0.750000 0.107677 0.726688 Rh\n0.250000 0.892323 0.273312 Rh\n0.250000 0.714713 0.730172 Rh\n0.250000 0.790943 0.050119 Rh\n0.750000 0.209057 0.949881 Rh\n0.750000 0.285287 0.269828 Rh\n",
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"density": 7.0188325544637555,
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"volume": 261.2114633975716,
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"formula_full": "Si10 Rh8",
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"spacegroup": 11
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{
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"created_at": "2022-09-04T14:48:13.889941Z",
"structure_string": "Mg4 V2 W2 O12\n1.0\n5.374009 0.000000 0.000000\n0.000000 5.211290 0.000000\n0.000000 5.132856 7.661952\nMg V W O\n4 2 2 12\ndirect\n0.046352 0.254222 0.748004 Mg\n0.546352 0.745778 0.751996 Mg\n0.953648 0.745778 0.251996 Mg\n0.453648 0.254222 0.248004 Mg\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.317281 0.750723 0.570822 O\n0.817281 0.249277 0.929178 O\n0.682719 0.249277 0.429178 O\n0.182719 0.750723 0.070822 O\n0.177051 0.385520 0.434229 O\n0.677051 0.614480 0.065771 O\n0.822949 0.614480 0.565771 O\n0.322949 0.385520 0.934229 O\n0.422742 0.118819 0.753857 O\n0.922742 0.881181 0.746143 O\n0.077258 0.118819 0.253857 O\n0.577258 0.881181 0.246143 O\n",
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{
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{
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"formula_full": "Pr1 Co5 H4",
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{
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{
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}