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{
"id": "jvasp-119560",
"created_at": "2022-09-04T14:38:50.268468Z",
"updated_at": "2022-09-04T14:38:50.268495Z",
"structure_string": "Sm4 Ga4 Pd4\n1.0\n4.508330 -0.000000 0.000000\n0.000000 7.071324 0.000000\n-0.000000 -0.000000 7.711077\nSm Ga Pd\n4 4 4\ndirect\n0.250000 0.017597 0.300331 Sm\n0.250000 0.517597 0.199669 Sm\n0.750000 0.982402 0.699669 Sm\n0.750000 0.482403 0.800332 Sm\n0.250000 0.677963 0.578519 Ga\n0.250000 0.177963 0.921482 Ga\n0.750000 0.322037 0.421482 Ga\n0.750000 0.822036 0.078519 Ga\n0.250000 0.285562 0.593459 Pd\n0.250000 0.785562 0.906542 Pd\n0.750000 0.714438 0.406542 Pd\n0.750000 0.214438 0.093458 Pd\n",
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{
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"structure_string": "Sb4 O4 F4\n1.0\n4.080993 -0.000000 0.000000\n-0.000000 6.137884 0.000000\n0.000000 0.000000 8.249157\nSb O F\n4 4 4\ndirect\n0.749999 0.212664 0.038433 Sb\n0.250000 0.287335 0.538433 Sb\n0.749999 0.712664 0.461567 Sb\n0.250000 0.787335 0.961568 Sb\n0.749999 -0.091662 0.941392 O\n0.250000 0.591661 0.441392 O\n0.749999 0.408338 0.558608 O\n0.250000 0.091662 0.058608 O\n0.749999 0.130711 0.273770 F\n0.250000 0.369289 0.773770 F\n0.749999 0.630711 0.226230 F\n0.250000 0.869288 0.726230 F\n",
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"formula_reduced": "SbOF",
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{
"id": "jvasp-18444",
"created_at": "2022-09-04T14:35:57.478487Z",
"updated_at": "2022-09-04T14:35:57.478524Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Au",
"Cl"
],
"chemical_system": "Au-Cl-Te",
"density": 7.370496516230265,
"density_atomic": 0.036410489101734306,
"volume": 219.71690568745873,
"volume_molar": 16.53957666751901,
"formula_full": "Te4 Au2 Cl2",
"formula_reduced": "Te2AuCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5193467927083334,
"spacegroup": 63
},
{
"id": "jvasp-14342",
"created_at": "2022-09-04T14:36:57.544958Z",
"updated_at": "2022-09-04T14:36:57.544966Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 -0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
"nsites": 8,
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"elements": [
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"Au",
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"density": 7.370496516230265,
"density_atomic": 0.036410489101734306,
"volume": 219.71690568745873,
"volume_molar": 16.53957666751901,
"formula_full": "Te4 Au2 Cl2",
"formula_reduced": "Te2AuCl",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-107760",
"created_at": "2022-09-04T14:35:43.542821Z",
"updated_at": "2022-09-04T14:35:43.542850Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.379793 0.020761 -4.232836\n-1.230530 5.114258 -4.380601\n0.043268 -0.020761 6.845232\nGa Ag Se S\n2 2 2 2\ndirect\n0.126631 0.376631 0.750000 Ga\n0.373369 0.123369 0.250000 Ga\n0.644623 0.894624 0.750000 Ag\n0.855376 0.605377 0.249999 Ag\n0.250000 0.018786 0.768786 Se\n0.750000 0.481214 0.731213 Se\n0.456041 0.750000 0.206041 S\n0.043959 0.250000 0.293959 S\n",
"nsites": 8,
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"elements": [
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"S"
],
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"density_atomic": 0.042362222135143006,
"volume": 188.84750602738876,
"volume_molar": 14.215828293398545,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
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"spacegroup": 24
},
{
"id": "jvasp-37718",
"created_at": "2022-09-04T14:37:57.417381Z",
"updated_at": "2022-09-04T14:37:57.417400Z",
"structure_string": "Pm2 Zn1 Ag1\n1.0\n0.000000 3.677701 3.677701\n3.677701 -0.000000 3.677701\n3.677701 3.677701 0.000000\nPm Zn Ag\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n0.750000 0.750000 0.750000 Zn\n0.249999 0.249999 0.249999 Ag\n",
"nsites": 4,
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"formula_full": "Pm2 Zn1 Ag1",
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"spacegroup": 225
},
{
"id": "jvasp-110412",
"created_at": "2022-09-04T14:38:38.985770Z",
"updated_at": "2022-09-04T14:38:38.985800Z",
"structure_string": "Ce1 Pm1 Mg2\n1.0\n4.679992 0.000000 2.701994\n1.559997 4.412339 2.701994\n0.000000 0.000000 5.403989\nCe Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Ce\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.749999 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 4.9660455834393975,
"density_atomic": 0.03584524494271748,
"volume": 111.59081229301692,
"volume_molar": 16.800389478782158,
"formula_full": "Ce1 Pm1 Mg2",
"formula_reduced": "CePmMg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-111025",
"created_at": "2022-09-04T14:38:36.318741Z",
"updated_at": "2022-09-04T14:38:36.318763Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n6.213289 0.001160 3.313219\n4.883193 3.841794 3.313219\n-0.007371 -0.002553 9.964842\nMn Zn Se\n1 4 5\ndirect\n0.000976 0.000977 0.998997 Mn\n0.600690 0.600689 0.596355 Zn\n0.199040 0.199039 0.201314 Zn\n0.801672 0.801671 0.799068 Zn\n0.398121 0.398120 0.403375 Zn\n0.798869 0.798868 0.551782 Se\n0.397247 0.397246 0.154989 Se\n0.001666 0.001667 0.745941 Se\n0.598775 0.598774 0.348908 Se\n0.202946 0.202947 0.949270 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.965149641294886,
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"volume": 237.91113622502996,
"volume_molar": 14.327343507186656,
"formula_full": "Mn1 Zn4 Se5",
"formula_reduced": "MnZn4Se5",
"formula_anonymous": "AB4C5",
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"spacegroup": 8
},
{
"id": "jvasp-114634",
"created_at": "2022-09-04T14:38:42.378846Z",
"updated_at": "2022-09-04T14:38:42.378874Z",
"structure_string": "Ba1 Ag1 S1\n1.0\n4.606614 -0.000000 0.000000\n-0.000000 4.606614 0.000000\n-0.000000 -0.000000 8.142756\nBa Ag S\n1 1 1\ndirect\n0.000000 0.000000 -0.003745 Ba\n0.000000 0.000000 0.386074 Ag\n0.000000 0.000000 0.673248 S\n",
"nsites": 3,
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"spacegroup": 99
},
{
"id": "jvasp-79981",
"created_at": "2022-09-04T14:37:15.014503Z",
"updated_at": "2022-09-04T14:37:15.014527Z",
"structure_string": "Nd1 Pb1 Au2\n1.0\n-0.000000 3.632929 3.632929\n3.632929 -0.000000 3.632929\n3.632929 3.632929 0.000000\nNd Pb Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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},
{
"id": "jvasp-92310",
"created_at": "2022-09-04T14:35:56.285662Z",
"updated_at": "2022-09-04T14:35:56.285689Z",
"structure_string": "Mg4 Sb4\n1.0\n5.943981 -0.000000 -0.000000\n-0.000000 5.943981 0.000000\n0.000000 0.000000 5.943981\nMg Sb\n4 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n",
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{
"id": "jvasp-40055",
"created_at": "2022-09-04T14:37:45.607672Z",
"updated_at": "2022-09-04T14:37:45.607698Z",
"structure_string": "Yb1 Ag1 Pd2\n1.0\n-0.000000 3.282158 3.282158\n3.282158 0.000000 3.282158\n3.282158 3.282158 0.000000\nYb Ag Pd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n",
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