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{
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"results": [
{
"id": "mp-569768",
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"structure_string": "Nd1 In1 Ag2\n1.0\n0.000000 3.577710 3.577710\n3.577710 0.000000 3.577710\n3.577710 3.577710 0.000000\nNd In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"volume": 91.58943928325003,
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"formula_full": "Nd1 In1 Ag2",
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{
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"structure_string": "Hf2 Ir2\n1.0\n0.000000 -3.634142 0.000000\n-4.395052 0.000000 0.000000\n0.000000 0.000000 -4.390891\nHf Ir\n2 2\ndirect\n0.000000 0.750000 0.750475 Hf\n0.000000 0.250000 0.249525 Hf\n0.500000 0.750000 0.250337 Ir\n0.500000 0.250000 0.749663 Ir\n",
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"density": 17.5546151566152,
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"volume": 70.13237832560701,
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"spacegroup": 123
},
{
"id": "mp-29203",
"created_at": "2022-09-04T14:43:15.743790Z",
"structure_string": "La6 Co6 O16\n1.0\n5.432514 0.000000 0.000000\n0.000000 5.655171 0.000000\n0.000000 0.075032 11.764397\nLa Co O\n6 6 16\ndirect\n0.249798 0.250992 0.498781 La\n0.749798 0.749008 0.501219 La\n0.255783 0.268443 0.188742 La\n0.755783 0.731557 0.811258 La\n0.252711 0.267125 0.807468 La\n0.752711 0.732875 0.192532 La\n0.250407 0.750225 0.664341 Co\n0.750407 0.249775 0.335659 Co\n0.250140 0.758026 0.332496 Co\n0.750140 0.241974 0.667504 Co\n0.298504 0.812102 0.002398 Co\n0.798504 0.187898 0.997602 Co\n0.007577 0.000892 0.306599 O\n0.507577 0.999108 0.693401 O\n0.495388 0.997623 0.307294 O\n0.995388 0.002377 0.692706 O\n0.249648 0.829965 0.491793 O\n0.749648 0.170035 0.508207 O\n0.007499 0.509348 0.355548 O\n0.507499 0.490652 0.644452 O\n0.497764 0.514243 0.355790 O\n0.997764 0.485757 0.644210 O\n0.230926 0.676608 0.853427 O\n0.730926 0.323392 0.146573 O\n0.169928 0.142529 0.999636 O\n0.669928 0.857471 0.000364 O\n0.740928 0.311794 0.841436 O\n0.240928 0.688206 0.158564 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-La-O",
"density": 6.629883539084245,
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"volume": 361.4234003429381,
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"formula_full": "La6 Co6 O16",
"formula_reduced": "La3Co3O8",
"formula_anonymous": "A3B3C8",
"energy": -223.03889019,
"energy_per_atom": -7.965674649642857,
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"updated_at": "2021-11-28T01:36:03.313000Z",
"spacegroup": 4
},
{
"id": "mp-1022614",
"created_at": "2022-09-04T14:43:21.628550Z",
"structure_string": "Mg12 Ti2 Zn2\n1.0\n4.889100 0.000000 0.000000\n0.000000 6.250895 0.000000\n0.000000 0.000000 10.845433\nMg Ti Zn\n12 2 2\ndirect\n0.000000 0.742805 0.086765 Mg\n0.000000 0.257195 0.086765 Mg\n0.000000 0.000000 0.332804 Mg\n0.500000 0.257536 0.417146 Mg\n0.500000 0.742464 0.417146 Mg\n0.500000 0.000000 0.165772 Mg\n0.000000 0.242805 0.586765 Mg\n0.000000 0.757195 0.586765 Mg\n0.000000 0.500000 0.832804 Mg\n0.500000 0.757536 0.917146 Mg\n0.500000 0.242464 0.917146 Mg\n0.500000 0.500000 0.665772 Mg\n0.500000 0.500000 0.174037 Ti\n0.500000 0.000000 0.674037 Ti\n0.000000 0.500000 0.319565 Zn\n0.000000 0.000000 0.819565 Zn\n",
"nsites": 16,
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"elements": [
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"Ti",
"Zn"
],
"chemical_system": "Mg-Ti-Zn",
"density": 2.5962023764431565,
"density_atomic": 0.04827274137315296,
"volume": 331.4499973456749,
"volume_molar": 12.475240868233003,
"formula_full": "Mg12 Ti2 Zn2",
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"formula_anonymous": "ABC6",
"energy": -36.37930238,
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"updated_at": "2021-11-28T01:36:16.598000Z",
"spacegroup": 38
},
{
"id": "mp-1094804",
"created_at": "2022-09-04T14:43:16.920016Z",
"structure_string": "Mg2 Cd4\n1.0\n1.607828 -8.092168 0.000000\n1.607828 8.092168 0.000000\n0.000000 0.000000 5.108577\nMg Cd\n2 4\ndirect\n0.442410 0.557590 0.250000 Mg\n0.557590 0.442410 0.750000 Mg\n0.108187 0.891813 0.250000 Cd\n0.778933 0.221067 0.250000 Cd\n0.221067 0.778933 0.750000 Cd\n0.891813 0.108187 0.750000 Cd\n",
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.223941097838192,
"density_atomic": 0.04513535191217729,
"volume": 132.9334932776104,
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"formula_full": "Mg2 Cd4",
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"formula_anonymous": "AB2",
"energy": -7.4239107,
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"total_magnetization": 5e-06,
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"updated_at": "2021-11-28T01:36:03.760000Z",
"spacegroup": 63
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
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"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
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"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
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"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-5305",
"created_at": "2022-09-04T14:43:21.637813Z",
"structure_string": "Cu4 As4 S4\n1.0\n3.824198 0.000000 0.000000\n0.000000 5.466217 0.000000\n0.000000 0.000000 11.404067\nCu As S\n4 4 4\ndirect\n0.250000 0.438024 0.325183 Cu\n0.750000 0.938024 0.174817 Cu\n0.750000 0.561976 0.674817 Cu\n0.250000 0.061976 0.825183 Cu\n0.750000 0.651650 0.013752 As\n0.250000 0.151650 0.486248 As\n0.750000 0.848350 0.513752 As\n0.250000 0.348350 0.986248 As\n0.750000 0.828229 0.830943 S\n0.750000 0.671771 0.330943 S\n0.250000 0.171771 0.169057 S\n0.250000 0.328229 0.669057 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.75148654317202,
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"volume": 238.38943190172824,
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"formula_full": "Cu4 As4 S4",
"formula_reduced": "CuAsS",
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"updated_at": "2021-11-28T01:36:16.859000Z",
"spacegroup": 62
},
{
"id": "mp-1186462",
"created_at": "2022-09-04T14:43:21.660427Z",
"structure_string": "Pm2 Cu1 Pd1\n1.0\n0.000000 3.584106 3.584106\n3.584106 0.000000 3.584106\n3.584106 3.584106 0.000000\nPm Cu Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n",
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"density": 8.294730801498298,
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"volume": 92.0815311052373,
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"spacegroup": 225
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{
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{
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{
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"structure_string": "Nd4 Tl2\n1.0\n2.794523 -4.840257 0.000000\n2.794523 4.840257 0.000000\n0.000000 0.000000 6.971818\nNd Tl\n4 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n",
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"formula_full": "Nd4 Tl2",
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{
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"formula_full": "Co1 Rh1 O3",
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]
}