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{
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{
"id": "mp-632864",
"created_at": "2022-09-04T14:44:16.727228Z",
"structure_string": "Li1 Ni1 O2\n1.0\n1.650066 -2.857998 0.000000\n1.650066 2.857998 0.000000\n0.000000 0.000000 6.937429\nLi Ni O\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.755842 O\n0.000000 0.000000 0.244158 O\n",
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{
"id": "mp-1185140",
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"structure_string": "K6 Tm2\n1.0\n4.292763 -7.435283 0.000000\n4.292763 7.435283 0.000000\n0.000000 0.000000 7.079138\nK Tm\n6 2\ndirect\n0.171584 0.343168 0.250000 K\n0.656832 0.828416 0.250000 K\n0.171584 0.828416 0.250000 K\n0.828416 0.656832 0.750000 K\n0.343168 0.171584 0.750000 K\n0.828416 0.171584 0.750000 K\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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},
{
"id": "mp-1221091",
"created_at": "2022-09-04T14:44:16.734686Z",
"structure_string": "Nb6 In1 Te8\n1.0\n0.000000 0.000000 -3.664382\n-5.412385 -9.370261 0.000000\n-5.408797 9.368213 0.000000\nNb In Te\n6 1 8\ndirect\n0.750000 0.614319 0.512539 Nb\n0.750000 0.487440 0.101738 Nb\n0.750000 0.898182 0.385657 Nb\n0.250000 0.388777 0.490472 Nb\n0.250000 0.509463 0.898272 Nb\n0.250000 0.101756 0.611132 Nb\n0.750000 0.000121 0.000393 In\n0.750000 0.333333 0.666603 Te\n0.250000 0.666661 0.333323 Te\n0.750000 0.936793 0.661860 Te\n0.750000 0.338219 0.275001 Te\n0.750000 0.724989 0.063200 Te\n0.250000 0.063566 0.334899 Te\n0.250000 0.664968 0.728527 Te\n0.250000 0.271413 0.936385 Te\n",
"nsites": 15,
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"elements": [
"Nb",
"In",
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],
"chemical_system": "In-Nb-Te",
"density": 7.567298069887806,
"density_atomic": 0.0403749137318895,
"volume": 371.5178216753063,
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"formula_full": "Nb6 In1 Te8",
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"formula_anonymous": "AB6C8",
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"updated_at": "2021-11-28T01:36:26.975000Z",
"spacegroup": 174
},
{
"id": "mp-1096307",
"created_at": "2022-09-04T14:44:16.738166Z",
"structure_string": "Zr2 Fe1 Ru1\n1.0\n-4.414331 5.369805 7.521292\n4.414331 -5.369805 7.521292\n4.414331 5.369805 -7.521292\nZr Fe Ru\n2 1 1\ndirect\n0.000000 0.245136 0.245136 Zr\n0.000000 0.754864 0.754864 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 0.7902012951207746,
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"volume": 713.1417307693052,
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"formula_full": "Zr2 Fe1 Ru1",
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"updated_at": "2021-11-28T01:36:26.458000Z",
"spacegroup": 71
},
{
"id": "mp-1221887",
"created_at": "2022-09-04T14:44:16.749793Z",
"structure_string": "Mn4 Cd2 O6\n1.0\n2.311128 -4.605266 2.312441\n-2.283282 -2.283280 -4.614066\n4.605267 -2.311127 -2.312440\nMn Cd O\n4 2 6\ndirect\n0.667274 0.999999 0.667270 Mn\n0.332727 0.000001 0.332729 Mn\n0.167281 0.500001 0.167276 Mn\n0.832722 0.500004 0.832722 Mn\n0.999999 0.999998 0.000001 Cd\n0.500000 0.499999 0.500000 Cd\n0.750000 0.250001 0.250001 O\n0.249998 0.749998 0.750001 O\n0.928756 0.750003 0.428758 O\n0.428757 0.249997 0.928757 O\n0.571242 0.750001 0.071244 O\n0.071244 0.249997 0.571243 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.137757717776948,
"density_atomic": 0.08205205900773045,
"volume": 146.24861514894383,
"volume_molar": 7.339414553183402,
"formula_full": "Mn4 Cd2 O6",
"formula_reduced": "Mn2CdO3",
"formula_anonymous": "AB2C3",
"energy": -89.19313549,
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"updated_at": "2021-11-28T01:36:41.858000Z",
"spacegroup": 71
},
{
"id": "mp-540179",
"created_at": "2022-09-04T14:44:16.764909Z",
"structure_string": "Li4 Cr6 P8 O28\n1.0\n8.113528 0.000000 0.000000\n0.000000 7.398269 0.000000\n0.000000 3.055639 9.127604\nLi Cr P O\n4 6 8 28\ndirect\n0.581342 0.295983 0.142762 Li\n0.081342 0.704017 0.357238 Li\n0.918658 0.295983 0.642762 Li\n0.418658 0.704017 0.857238 Li\n0.372887 0.805034 0.518925 Cr\n0.872887 0.194966 0.981075 Cr\n0.127113 0.805034 0.018925 Cr\n0.000000 0.000000 0.500000 Cr\n0.627113 0.194966 0.481075 Cr\n0.500000 0.000000 0.000000 Cr\n0.457352 0.597352 0.282668 P\n0.710291 0.890989 0.301680 P\n0.042648 0.597352 0.782668 P\n0.542648 0.402648 0.717332 P\n0.789709 0.890989 0.801680 P\n0.957352 0.402648 0.217332 P\n0.289709 0.109011 0.698320 P\n0.210291 0.109011 0.198320 P\n0.120958 0.147034 0.625112 O\n0.903201 0.297825 0.374054 O\n0.365142 0.313138 0.687773 O\n0.634858 0.686862 0.312227 O\n0.997080 0.388544 0.806175 O\n0.497080 0.611456 0.693825 O\n0.865142 0.686862 0.812227 O\n0.406890 0.012476 0.619020 O\n0.096799 0.702175 0.625946 O\n0.906890 0.987524 0.880980 O\n0.664718 0.375616 0.603387 O\n0.002920 0.611456 0.193825 O\n0.596799 0.297825 0.874054 O\n0.335282 0.624384 0.396613 O\n0.787362 0.005846 0.635699 O\n0.593110 0.987524 0.380980 O\n0.403201 0.702175 0.125946 O\n0.712638 0.005846 0.135699 O\n0.502920 0.388544 0.306175 O\n0.879042 0.852966 0.374888 O\n0.212638 0.994154 0.364301 O\n0.620958 0.852966 0.874888 O\n0.379042 0.147034 0.125112 O\n0.835282 0.375616 0.103387 O\n0.093110 0.012476 0.119020 O\n0.134858 0.313138 0.187773 O\n0.164718 0.624384 0.896613 O\n0.287362 0.994154 0.864301 O\n",
"nsites": 46,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.138400622737578,
"density_atomic": 0.08395782596284178,
"volume": 547.8941298498936,
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"formula_full": "Li4 Cr6 P8 O28",
"formula_reduced": "Li2Cr3(P2O7)2",
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"energy": -365.46917927,
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"updated_at": "2021-11-28T01:36:40.299000Z",
"spacegroup": 14
},
{
"id": "mp-20518",
"created_at": "2022-09-04T14:44:16.894842Z",
"structure_string": "Lu8 Co2 B26\n1.0\n7.203177 0.000000 0.000000\n0.000000 7.203177 0.000000\n0.000000 0.000000 6.749495\nLu Co B\n8 2 26\ndirect\n0.185127 0.318384 0.000000 Lu\n0.314873 0.818384 0.500000 Lu\n0.685127 0.181616 0.500000 Lu\n0.814873 0.681616 0.000000 Lu\n0.318384 0.814873 0.000000 Lu\n0.681616 0.185127 0.000000 Lu\n0.181616 0.314873 0.500000 Lu\n0.818384 0.685127 0.500000 Lu\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.671207 0.461052 0.245530 B\n0.410047 0.089953 0.250000 B\n0.828793 0.961052 0.745530 B\n0.461052 0.328793 0.754470 B\n0.538948 0.671207 0.245530 B\n0.910047 0.410047 0.750000 B\n0.828793 0.961052 0.254470 B\n0.961052 0.171207 0.254470 B\n0.589953 0.910047 0.250000 B\n0.038948 0.828793 0.254470 B\n0.038948 0.828793 0.745530 B\n0.328793 0.538948 0.245530 B\n0.089953 0.589953 0.750000 B\n0.961052 0.171207 0.745530 B\n0.089953 0.589953 0.250000 B\n0.500000 0.500000 0.000000 B\n0.410047 0.089953 0.750000 B\n0.589953 0.910047 0.750000 B\n0.910047 0.410047 0.250000 B\n0.328793 0.538948 0.754470 B\n0.671207 0.461052 0.754470 B\n0.461052 0.328793 0.245530 B\n0.171207 0.038948 0.254470 B\n0.171207 0.038948 0.745530 B\n0.538948 0.671207 0.754470 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 36,
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"elements": [
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"volume": 350.20267022172965,
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"formula_full": "Lu8 Co2 B26",
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"spacegroup": 128
},
{
"id": "mp-631488",
"created_at": "2022-09-04T14:44:16.905476Z",
"structure_string": "Ni1 Ru1 Br2\n1.0\n0.000000 3.216152 3.216152\n3.216152 0.000000 3.216152\n3.216152 3.216152 0.000000\nNi Ru Br\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ru\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
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"volume": 66.53339634009382,
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"formula_full": "Ni1 Ru1 Br2",
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"energy": -16.19878809,
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"updated_at": "2021-11-28T01:36:27.717000Z",
"spacegroup": 225
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{
"id": "mp-29599",
"created_at": "2022-09-04T14:44:16.782765Z",
"structure_string": "Re12 S28 Br28\n1.0\n4.987569 -8.638722 0.000000\n4.987569 8.638722 0.000000\n0.000000 0.000000 26.022579\nRe S Br\n12 28 28\ndirect\n0.632623 0.471541 0.669184 Re\n0.528459 0.161081 0.669184 Re\n0.838919 0.367377 0.669184 Re\n0.471541 0.632623 0.169184 Re\n0.161081 0.528459 0.169184 Re\n0.367377 0.838919 0.169184 Re\n0.857493 0.027389 0.425058 Re\n0.972611 0.830104 0.425058 Re\n0.169896 0.142507 0.425058 Re\n0.027389 0.857493 0.925058 Re\n0.830104 0.972611 0.925058 Re\n0.142507 0.169896 0.925058 Re\n0.032122 0.197489 0.361311 S\n0.356951 0.272203 0.662872 S\n0.727797 0.084748 0.662872 S\n0.915252 0.643049 0.662872 S\n0.272203 0.356951 0.162872 S\n0.084748 0.727797 0.162872 S\n0.643049 0.915252 0.162872 S\n0.466786 0.293811 0.732882 S\n0.706189 0.172975 0.732882 S\n0.827025 0.533214 0.732882 S\n0.293811 0.466786 0.232882 S\n0.172975 0.706189 0.232882 S\n0.000000 0.000000 0.992337 S\n0.000000 0.000000 0.492337 S\n0.197489 0.032122 0.861311 S\n0.967878 0.165367 0.861311 S\n0.834633 0.802511 0.861311 S\n0.533214 0.827025 0.232882 S\n0.165367 0.967878 0.361311 S\n0.802511 0.834633 0.361311 S\n0.305733 0.049573 0.931306 S\n0.950427 0.256160 0.931306 S\n0.743840 0.694267 0.931306 S\n0.049573 0.305733 0.431306 S\n0.256160 0.950427 0.431306 S\n0.694267 0.743840 0.431306 S\n0.333333 0.666667 0.101701 S\n0.666667 0.333333 0.601701 S\n0.982945 0.386826 0.093642 Br\n0.613174 0.596120 0.093642 Br\n0.017055 0.403880 0.593642 Br\n0.386826 0.982945 0.593642 Br\n0.596120 0.613174 0.593642 Br\n0.416402 0.078981 0.220502 Br\n0.921019 0.337421 0.220502 Br\n0.662579 0.583598 0.220502 Br\n0.078981 0.416402 0.720502 Br\n0.337421 0.921019 0.720502 Br\n0.583598 0.662579 0.720502 Br\n0.333333 0.666667 0.315048 Br\n0.335996 0.410815 0.875051 Br\n0.589185 0.925181 0.875051 Br\n0.074819 0.664004 0.875051 Br\n0.410815 0.335996 0.375051 Br\n0.925181 0.589185 0.375051 Br\n0.664004 0.074819 0.375051 Br\n0.293671 0.338934 0.001611 Br\n0.661066 0.954736 0.001611 Br\n0.045264 0.706329 0.001611 Br\n0.338934 0.293671 0.501611 Br\n0.954736 0.661066 0.501611 Br\n0.706329 0.045264 0.501611 Br\n0.000000 0.000000 0.778886 Br\n0.000000 0.000000 0.278886 Br\n0.403880 0.017055 0.093642 Br\n0.666667 0.333333 0.815048 Br\n",
"nsites": 68,
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"elements": [
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],
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"volume": 2242.429234049726,
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"formula_full": "Re12 S28 Br28",
"formula_reduced": "Re3(SBr)7",
"formula_anonymous": "A3B7C7",
"energy": -364.4476895,
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"updated_at": "2021-11-28T01:36:26.840000Z",
"spacegroup": 159
},
{
"id": "mp-1247",
"created_at": "2022-09-04T14:44:16.792770Z",
"structure_string": "Sb8 Ir4\n1.0\n6.639613 0.000000 0.000000\n0.000000 6.693588 0.000000\n0.000000 2.863819 6.161753\nSb Ir\n8 4\ndirect\n0.134971 0.149073 0.121161 Sb\n0.634971 0.850927 0.378839 Sb\n0.865029 0.850927 0.878839 Sb\n0.365029 0.149073 0.621161 Sb\n0.637446 0.344606 0.821298 Sb\n0.137446 0.655394 0.678702 Sb\n0.362554 0.655394 0.178702 Sb\n0.862554 0.344606 0.321298 Sb\n0.499018 0.271693 0.208930 Ir\n0.999018 0.728307 0.291070 Ir\n0.500982 0.728307 0.791070 Ir\n0.000982 0.271693 0.708930 Ir\n",
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],
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"density": 10.568844268146416,
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"volume": 273.84576512072425,
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"formula_full": "Sb8 Ir4",
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"energy": -74.49358833,
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"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.343000Z",
"spacegroup": 14
},
{
"id": "mp-542565",
"created_at": "2022-09-04T14:44:17.076505Z",
"structure_string": "Nd6 Sb10 Pd12\n1.0\n4.494446 0.000000 0.000000\n0.000000 10.126235 0.000000\n0.000000 0.000000 13.591793\nNd Sb Pd\n6 10 12\ndirect\n0.000000 0.243398 0.000000 Nd\n0.500000 0.756602 0.500000 Nd\n0.000000 0.245049 0.323512 Nd\n0.500000 0.754951 0.176488 Nd\n0.000000 0.245049 0.676488 Nd\n0.500000 0.754951 0.823512 Nd\n0.000000 0.523819 0.126367 Sb\n0.500000 0.476181 0.373633 Sb\n0.000000 0.523819 0.873633 Sb\n0.500000 0.476181 0.626367 Sb\n0.000000 0.862766 0.337295 Sb\n0.500000 0.137234 0.162705 Sb\n0.000000 0.862766 0.662705 Sb\n0.500000 0.137234 0.837295 Sb\n0.000000 0.826876 0.000000 Sb\n0.500000 0.173124 0.500000 Sb\n0.000000 0.990268 0.159954 Pd\n0.500000 0.009732 0.340046 Pd\n0.000000 0.990268 0.840046 Pd\n0.500000 0.009732 0.659954 Pd\n0.500000 0.981453 0.000000 Pd\n0.000000 0.018547 0.500000 Pd\n0.000000 0.602668 0.317762 Pd\n0.500000 0.397332 0.182238 Pd\n0.000000 0.602668 0.682238 Pd\n0.500000 0.397332 0.817762 Pd\n0.500000 0.527534 0.000000 Pd\n0.000000 0.472466 0.500000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Nd-Pd-Sb",
"density": 9.019850631694972,
"density_atomic": 0.045264435747484795,
"volume": 618.5871874378965,
"volume_molar": 13.304353982441134,
"formula_full": "Nd6 Sb10 Pd12",
"formula_reduced": "Nd3Sb5Pd6",
"formula_anonymous": "A3B5C6",
"energy": -156.78833992,
"energy_per_atom": -5.599583568571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.78833992,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.018000Z",
"spacegroup": 59
},
{
"id": "mp-1176219",
"created_at": "2022-09-04T14:44:17.103506Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018682 0.000000 0.000000\n0.446958 9.900170 0.000000\n0.395959 2.097246 9.748938\nLi Mn Co O\n9 2 5 16\ndirect\n0.005773 0.248495 0.125666 Li\n0.503700 0.747527 0.128513 Li\n0.497427 0.244478 0.375789 Li\n0.002149 0.753362 0.373308 Li\n0.996245 0.246189 0.627769 Li\n0.502850 0.757210 0.622136 Li\n0.495596 0.250994 0.873202 Li\n0.996105 0.752088 0.873237 Li\n0.999940 0.000319 0.499781 Li\n0.999896 0.999515 0.000282 Mn\n0.999974 0.501507 0.749445 Mn\n0.500582 0.500596 0.003268 Co\n0.509833 0.000875 0.260648 Co\n0.999884 0.498675 0.250412 Co\n0.499475 0.499364 0.496524 Co\n0.490037 0.999336 0.739372 Co\n0.525605 0.111118 0.074368 O\n0.985563 0.613177 0.069939 O\n0.029034 0.114384 0.307642 O\n0.536298 0.612477 0.315531 O\n0.502729 0.115283 0.582248 O\n0.986746 0.616370 0.564826 O\n0.023127 0.114076 0.818110 O\n0.533957 0.616542 0.820214 O\n0.465311 0.386479 0.184529 O\n0.977724 0.885293 0.182309 O\n0.015343 0.385387 0.431018 O\n0.496697 0.884603 0.417450 O\n0.464977 0.384566 0.679950 O\n0.970051 0.886205 0.692055 O\n0.012789 0.384877 0.934132 O\n0.474583 0.888634 0.926328 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.120699539165961,
"density_atomic": 0.1098329510603699,
"volume": 291.3515451516106,
"volume_molar": 5.483000048582796,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.47486462,
"energy_per_atom": -6.483589519375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.95686462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.830000Z",
"spacegroup": 1
}
]
}