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{
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"results": [
{
"id": "mp-1185644",
"created_at": "2022-09-04T14:39:29.237964Z",
"structure_string": "Mg16 Al12 Bi1\n1.0\n5.302107 -7.437448 0.000000\n5.302107 7.437448 0.000000\n-5.130656 0.000000 7.556741\nMg Al Bi\n16 12 1\ndirect\n0.684297 0.684298 0.287283 Mg\n0.393157 0.393157 0.709143 Mg\n0.003628 0.003628 0.003628 Mg\n0.999508 0.999508 0.347083 Mg\n0.598160 0.318478 0.001701 Mg\n0.709143 0.393157 0.393157 Mg\n0.318478 0.001701 0.598160 Mg\n0.347083 0.999508 0.999508 Mg\n0.684297 0.287283 0.684298 Mg\n0.001701 0.598160 0.318478 Mg\n0.598160 0.001701 0.318478 Mg\n0.287283 0.684298 0.684297 Mg\n0.999508 0.347083 0.999508 Mg\n0.001701 0.318478 0.598160 Mg\n0.393157 0.709143 0.393157 Mg\n0.318478 0.598160 0.001701 Mg\n0.182506 0.182506 0.816389 Al\n0.361975 0.361975 0.174267 Al\n0.819709 0.632570 0.009459 Al\n0.361975 0.174267 0.361975 Al\n0.009459 0.819709 0.632570 Al\n0.182506 0.816389 0.182506 Al\n0.009459 0.632570 0.819709 Al\n0.632570 0.009459 0.819709 Al\n0.816389 0.182506 0.182506 Al\n0.819709 0.009459 0.632570 Al\n0.174267 0.361975 0.361975 Al\n0.632570 0.819709 0.009459 Al\n0.659142 0.659142 0.659142 Bi\n",
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"elements": [
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"volume": 595.9872421986114,
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"formula_full": "Mg16 Al12 Bi1",
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"spacegroup": 160
},
{
"id": "mp-1097045",
"created_at": "2022-09-04T14:39:29.237270Z",
"structure_string": "K8 Ru4 Br24\n1.0\n7.450103 0.000000 0.000000\n0.000000 10.681381 0.000000\n0.000000 0.000000 14.936404\nK Ru Br\n8 4 24\ndirect\n0.840820 0.499502 0.355264 K\n0.659180 0.499502 0.855264 K\n0.340820 0.999502 0.144736 K\n0.659180 0.000498 0.855264 K\n0.159180 0.999502 0.644736 K\n0.159180 0.500498 0.644736 K\n0.340820 0.500498 0.144736 K\n0.840820 0.000498 0.355264 K\n0.691328 0.750000 0.618537 Ru\n0.191328 0.250000 0.881463 Ru\n0.308672 0.250000 0.381463 Ru\n0.808672 0.750000 0.118537 Ru\n0.428147 0.750000 0.725325 Br\n0.400458 0.250000 0.747431 Br\n0.199180 0.015489 0.878037 Br\n0.699180 0.515489 0.621963 Br\n0.459481 0.250000 0.985924 Br\n0.040519 0.250000 0.485924 Br\n0.800820 0.984511 0.121963 Br\n0.071853 0.750000 0.225325 Br\n0.300820 0.015489 0.378037 Br\n0.199180 0.484511 0.878037 Br\n0.099542 0.250000 0.247431 Br\n0.699180 0.984511 0.621963 Br\n0.800820 0.515489 0.121963 Br\n0.900458 0.750000 0.752569 Br\n0.959481 0.750000 0.514076 Br\n0.540519 0.750000 0.014076 Br\n0.571853 0.250000 0.274675 Br\n0.599542 0.750000 0.252569 Br\n0.928147 0.250000 0.774675 Br\n0.300820 0.484511 0.378037 Br\n0.014244 0.750000 0.991956 Br\n0.514244 0.250000 0.508044 Br\n0.485756 0.750000 0.491956 Br\n0.985756 0.250000 0.008044 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Ru",
"Br"
],
"chemical_system": "Br-K-Ru",
"density": 3.680906782063719,
"density_atomic": 0.030287732808572193,
"volume": 1188.6000258761887,
"volume_molar": 19.88310184212792,
"formula_full": "K8 Ru4 Br24",
"formula_reduced": "K2RuBr6",
"formula_anonymous": "AB2C6",
"energy": -131.90204071,
"energy_per_atom": -3.6639455752777774,
"energy_above_hull": null,
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"band_gap": 0.0202,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.819000Z",
"spacegroup": 62
},
{
"id": "mp-683897",
"created_at": "2022-09-04T14:39:29.235482Z",
"structure_string": "Pr6 Sn26 Rh8\n1.0\n9.845528 0.000000 0.000000\n0.000000 9.845528 0.000000\n0.000000 0.000000 9.845528\nPr Sn Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.250000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.346598 0.500000 0.807162 Sn\n0.000000 0.846598 0.692838 Sn\n0.307162 0.000000 0.153402 Sn\n0.153402 0.307162 0.000000 Sn\n0.692838 0.000000 0.846598 Sn\n0.000000 0.000000 0.000000 Sn\n0.653402 0.500000 0.807162 Sn\n0.192838 0.653402 0.500000 Sn\n0.807162 0.653402 0.500000 Sn\n0.000000 0.846598 0.307162 Sn\n0.500000 0.807162 0.346598 Sn\n0.346598 0.500000 0.192838 Sn\n0.846598 0.692838 0.000000 Sn\n0.307162 0.000000 0.846598 Sn\n0.500000 0.192838 0.653402 Sn\n0.500000 0.192838 0.346598 Sn\n0.846598 0.307162 0.000000 Sn\n0.653402 0.500000 0.192838 Sn\n0.807162 0.346598 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.192838 0.346598 0.500000 Sn\n0.000000 0.153402 0.307162 Sn\n0.000000 0.153402 0.692838 Sn\n0.500000 0.807162 0.653402 Sn\n0.692838 0.000000 0.153402 Sn\n0.153402 0.692838 0.000000 Sn\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Sn",
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],
"chemical_system": "Pr-Rh-Sn",
"density": 8.27363341951867,
"density_atomic": 0.041912441133517185,
"volume": 954.3705620146326,
"volume_molar": 14.368384654131068,
"formula_full": "Pr6 Sn26 Rh8",
"formula_reduced": "Pr3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -214.7987653,
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"energy_uncorrected": -214.7987653,
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"updated_at": "2021-11-28T01:34:40.393000Z",
"spacegroup": 223
},
{
"id": "mp-1216122",
"created_at": "2022-09-04T14:39:29.235281Z",
"structure_string": "Y4 Zr3 O12\n1.0\n6.447581 0.000000 0.000000\n-1.082096 6.357203 0.000000\n-1.042823 -1.176379 6.263398\nY Zr O\n4 3 12\ndirect\n0.303370 0.609641 0.139403 Y\n0.860732 0.688967 0.393404 Y\n0.393125 0.861399 0.692727 Y\n0.693962 0.390135 0.862514 Y\n0.003970 0.002858 0.000333 Zr\n0.141673 0.308897 0.610480 Zr\n0.614820 0.138391 0.304168 Zr\n0.945767 0.093405 0.319058 O\n0.321388 0.962706 0.092785 O\n0.074254 0.315267 0.924269 O\n0.056950 0.929798 0.685861 O\n0.682574 0.055019 0.940035 O\n0.926873 0.688239 0.056328 O\n0.407408 0.559461 0.817731 O\n0.822862 0.392856 0.562692 O\n0.575018 0.836555 0.414009 O\n0.580069 0.418335 0.187648 O\n0.178436 0.564906 0.436994 O\n0.416751 0.183165 0.559561 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Y",
"Zr",
"O"
],
"chemical_system": "O-Y-Zr",
"density": 5.312167796916521,
"density_atomic": 0.07400834716384425,
"volume": 256.7277979865788,
"volume_molar": 8.137110192000117,
"formula_full": "Y4 Zr3 O12",
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"formula_anonymous": "A3B4C12",
"energy": -185.28672662,
"energy_per_atom": -9.75193298,
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"updated_at": "2021-11-28T01:34:38.928000Z",
"spacegroup": 1
},
{
"id": "mp-1188608",
"created_at": "2022-09-04T14:39:29.226956Z",
"structure_string": "Ce6 Sb8 Pt6\n1.0\n-4.937853 4.937853 4.937853\n4.937853 -4.937853 4.937853\n4.937853 4.937853 -4.937853\nCe Sb Pt\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Ce\n0.625000 0.750000 0.375000 Ce\n0.250000 0.125000 0.875000 Ce\n0.750000 0.375000 0.625000 Ce\n0.125000 0.875000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.664726 0.500000 0.000000 Sb\n0.500000 0.000000 0.664726 Sb\n0.000000 0.664726 0.500000 Sb\n0.835274 0.835274 0.835274 Sb\n0.500000 0.000000 0.164726 Sb\n0.164726 0.500000 0.000000 Sb\n0.000000 0.164726 0.500000 Sb\n0.335274 0.335274 0.335274 Sb\n0.375000 0.250000 0.625000 Pt\n0.125000 0.750000 0.875000 Pt\n0.250000 0.625000 0.375000 Pt\n0.750000 0.875000 0.125000 Pt\n0.625000 0.375000 0.250000 Pt\n0.875000 0.125000 0.750000 Pt\n",
"nsites": 20,
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"elements": [
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"Sb",
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],
"chemical_system": "Ce-Pt-Sb",
"density": 10.293420319617743,
"density_atomic": 0.041529388257050666,
"volume": 481.5866748676341,
"volume_molar": 14.500913720966233,
"formula_full": "Ce6 Sb8 Pt6",
"formula_reduced": "Ce3Sb4Pt3",
"formula_anonymous": "A3B3C4",
"energy": -128.03575772,
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"updated_at": "2021-11-28T01:34:23.976000Z",
"spacegroup": 220
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{
"id": "mp-1235268",
"created_at": "2022-09-04T14:39:29.223630Z",
"structure_string": "K4 Li1 Mn4 O8\n1.0\n3.017564 0.000343 0.003465\n-0.000012 6.413182 0.337708\n-0.011640 0.665237 13.322611\nK Li Mn O\n4 1 4 8\ndirect\n0.250508 0.465590 0.109621 K\n0.249556 0.018659 0.650296 K\n0.750143 0.484098 0.855803 K\n0.749813 0.048739 0.369121 K\n0.249945 0.701677 0.267791 Li\n0.250194 0.971267 0.104096 Mn\n0.750484 0.989765 0.907030 Mn\n0.749836 0.519910 0.403477 Mn\n0.249604 0.531229 0.599252 Mn\n0.750015 0.813718 0.196395 O\n0.250505 0.136242 0.834386 O\n0.249911 0.398112 0.329228 O\n0.749523 0.665952 0.662908 O\n0.750289 0.161907 0.042706 O\n0.250506 0.801467 0.959642 O\n0.749705 0.353509 0.554219 O\n0.249678 0.708990 0.439748 O\n",
"nsites": 17,
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"elements": [
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"Mn",
"O"
],
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"density": 3.3003722164119242,
"density_atomic": 0.06611081599270366,
"volume": 257.14400502750124,
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"formula_full": "K4 Li1 Mn4 O8",
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"spacegroup": 6
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{
"id": "mp-10408",
"created_at": "2022-09-04T14:39:29.222886Z",
"structure_string": "K2 C1 N2\n1.0\n2.884913 2.909445 0.000000\n-2.884913 2.909445 0.000000\n0.000000 1.979716 5.576972\nK C N\n2 1 2\ndirect\n0.675266 0.675266 0.708093 K\n0.324734 0.324734 0.291907 K\n0.000000 0.000000 0.000000 C\n0.847610 0.847610 0.206453 N\n0.152390 0.152390 0.793547 N\n",
"nsites": 5,
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"elements": [
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"C",
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],
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"density": 2.096868964631704,
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"volume": 93.6205810386815,
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"formula_full": "K2 C1 N2",
"formula_reduced": "K2CN2",
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"energy": -31.20658175,
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{
"id": "mp-571094",
"created_at": "2022-09-04T14:39:29.218257Z",
"structure_string": "Th14 Ir6\n1.0\n5.044215 -8.736836 0.000000\n5.044215 8.736836 0.000000\n0.000000 0.000000 6.312111\nTh Ir\n14 6\ndirect\n0.457680 0.542320 0.293051 Th\n0.084639 0.542320 0.293051 Th\n0.915361 0.457680 0.793051 Th\n0.256852 0.128426 0.498868 Th\n0.542320 0.084639 0.793051 Th\n0.743148 0.871574 0.998868 Th\n0.666667 0.333333 0.305794 Th\n0.128426 0.871574 0.998868 Th\n0.457680 0.915361 0.293051 Th\n0.542320 0.457680 0.793051 Th\n0.871574 0.128426 0.498868 Th\n0.128426 0.256852 0.998868 Th\n0.871574 0.743148 0.498868 Th\n0.333333 0.666667 0.805794 Th\n0.812913 0.625826 0.053483 Ir\n0.812913 0.187087 0.053483 Ir\n0.625826 0.812913 0.553483 Ir\n0.374174 0.187087 0.053483 Ir\n0.187087 0.374174 0.553483 Ir\n0.187087 0.812913 0.553483 Ir\n",
"nsites": 20,
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"elements": [
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"density": 13.138035921714694,
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"volume": 556.355513114397,
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"formula_full": "Th14 Ir6",
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"energy": -170.09070831999998,
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"updated_at": "2021-11-28T01:34:39.474000Z",
"spacegroup": 186
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{
"id": "mp-1236779",
"created_at": "2022-09-04T14:39:29.215609Z",
"structure_string": "Li1 Hf8 N8 O4\n1.0\n5.598141 -0.029347 -0.266864\n2.811605 -4.665648 -0.100882\n3.242806 1.632008 -10.266228\nLi Hf N O\n1 8 8 4\ndirect\n0.729059 0.489506 0.559148 Li\n0.079116 0.438906 0.277145 Hf\n0.165020 0.937812 0.782220 Hf\n0.358798 0.368963 0.968614 Hf\n0.498616 0.178497 0.520113 Hf\n0.257215 0.834721 0.461906 Hf\n0.780003 0.108823 0.216721 Hf\n0.627358 0.707197 0.045121 Hf\n0.874566 0.607019 0.746756 Hf\n0.394419 0.114361 0.357807 N\n0.510737 0.402080 0.126107 N\n0.278041 0.600036 0.634102 N\n0.685071 0.427247 0.381235 N\n0.459637 0.656165 0.882014 N\n0.921071 0.685069 0.129852 N\n0.070153 0.199503 0.624614 N\n0.765481 0.951263 0.889691 N\n0.208762 0.082893 0.134321 O\n0.972657 0.825460 0.384066 O\n0.066172 0.337697 0.888540 O\n0.628960 0.863354 0.640180 O\n",
"nsites": 21,
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"elements": [
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"N",
"O"
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"chemical_system": "Hf-Li-N-O",
"density": 10.172381759597057,
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"formula_full": "Li1 Hf8 N8 O4",
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"energy": -216.43623724,
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},
{
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"structure_string": "Ag8 H16 Cl8 O40\n1.0\n8.054777 0.000000 0.000000\n0.000000 8.137476 0.000000\n0.000000 0.000000 13.756879\nAg H Cl O\n8 16 8 40\ndirect\n0.885945 0.237000 0.160793 Ag\n0.385945 0.763000 0.339207 Ag\n0.614055 0.737000 0.839207 Ag\n0.114055 0.263000 0.660793 Ag\n0.114055 0.763000 0.839207 Ag\n0.614055 0.237000 0.660793 Ag\n0.385945 0.263000 0.160793 Ag\n0.885945 0.737000 0.339207 Ag\n0.654489 0.404975 0.036674 H\n0.154489 0.595025 0.463326 H\n0.845511 0.904975 0.963326 H\n0.345511 0.095025 0.536674 H\n0.345511 0.595025 0.963326 H\n0.845511 0.404975 0.536674 H\n0.154489 0.095025 0.036674 H\n0.654489 0.904975 0.463326 H\n0.650514 0.508256 0.133110 H\n0.150514 0.491744 0.366890 H\n0.849486 0.008256 0.866890 H\n0.349486 0.991744 0.633110 H\n0.349486 0.491744 0.866890 H\n0.849486 0.508256 0.633110 H\n0.150514 0.991744 0.133110 H\n0.650514 0.008256 0.366890 H\n0.618254 0.364739 0.376152 Cl\n0.118254 0.635261 0.123848 Cl\n0.881746 0.864739 0.623848 Cl\n0.381746 0.135261 0.876152 Cl\n0.381746 0.635261 0.623848 Cl\n0.881746 0.364739 0.876152 Cl\n0.118254 0.135261 0.376152 Cl\n0.618254 0.864739 0.123848 Cl\n0.643189 0.394867 0.107744 O\n0.143189 0.605133 0.392256 O\n0.856811 0.894867 0.892256 O\n0.356811 0.105133 0.607744 O\n0.356811 0.605133 0.892256 O\n0.856811 0.394867 0.607744 O\n0.143189 0.105133 0.107744 O\n0.643189 0.894867 0.392256 O\n0.509407 0.465926 0.315293 O\n0.009407 0.534074 0.184707 O\n0.990593 0.965926 0.684707 O\n0.490593 0.034074 0.815293 O\n0.490593 0.534074 0.684707 O\n0.990593 0.465926 0.815293 O\n0.009407 0.034074 0.315293 O\n0.509407 0.965926 0.184707 O\n0.673901 0.222659 0.317736 O\n0.173901 0.777341 0.182264 O\n0.826099 0.722659 0.682264 O\n0.326099 0.277341 0.817736 O\n0.326099 0.777341 0.682264 O\n0.826099 0.222659 0.817736 O\n0.173901 0.277341 0.317736 O\n0.673901 0.722659 0.182264 O\n0.764240 0.462166 0.405289 O\n0.264240 0.537834 0.094711 O\n0.735760 0.962166 0.594711 O\n0.235760 0.037834 0.905289 O\n0.235760 0.537834 0.594711 O\n0.735760 0.462166 0.905289 O\n0.264240 0.037834 0.405289 O\n0.764240 0.962166 0.094711 O\n0.531846 0.306986 0.462066 O\n0.031846 0.693014 0.037934 O\n0.968154 0.806986 0.537934 O\n0.468154 0.193014 0.962066 O\n0.468154 0.693014 0.537934 O\n0.968154 0.306986 0.962066 O\n0.031846 0.193014 0.462066 O\n0.531846 0.806986 0.037934 O\n",
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}