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{
"id": "jvasp-20559",
"created_at": "2022-09-04T14:38:15.074752Z",
"updated_at": "2022-09-04T14:38:15.074773Z",
"structure_string": "Ho1 Sb1\n1.0\n3.770459 0.000000 2.176875\n1.256819 3.554822 2.176875\n0.000000 0.000000 4.353751\nHo Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500001 Sb\n",
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{
"id": "jvasp-20368",
"created_at": "2022-09-04T14:37:35.186049Z",
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"structure_string": "Ho1 Sb1\n1.0\n3.770459 0.000000 2.176875\n1.256819 3.554822 2.176875\n0.000000 0.000000 4.353751\nHo Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500001 Sb\n",
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{
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"updated_at": "2022-09-04T14:38:45.494792Z",
"structure_string": "Li2 Ge1 Sb2 Te5\n1.0\n4.297822 -0.005719 17.554749\n2.112807 3.742640 17.554749\n-0.009811 -0.005719 18.073195\nLi Ge Sb Te\n2 1 2 5\ndirect\n0.413081 0.413080 0.413081 Li\n0.784852 0.784851 0.784851 Li\n0.008385 0.008385 0.008385 Ge\n0.194191 0.194191 0.194191 Sb\n0.602104 0.602103 0.602103 Sb\n0.301326 0.301326 0.301326 Te\n0.495130 0.495129 0.495130 Te\n0.898660 0.898659 0.898659 Te\n0.701699 0.701698 0.701698 Te\n0.100578 0.100577 0.100578 Te\n",
"nsites": 10,
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"elements": [
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"Te"
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"formula_full": "Li2 Ge1 Sb2 Te5",
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"formula_anonymous": "AB2C2D5",
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{
"id": "jvasp-100496",
"created_at": "2022-09-04T14:38:39.726571Z",
"updated_at": "2022-09-04T14:38:39.726588Z",
"structure_string": "Nd3 Ti1\n1.0\n4.468735 0.010548 -3.975969\n-0.893169 4.378579 -3.975969\n-0.008593 -0.010548 5.981459\nNd Ti\n3 1\ndirect\n0.749999 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.499999 0.500000 -0.000000 Nd\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 4,
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"density": 6.837263543651794,
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"volume": 116.71971491803245,
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"formula_full": "Nd3 Ti1",
"formula_reduced": "Nd3Ti",
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"spacegroup": 139
},
{
"id": "jvasp-7846",
"created_at": "2022-09-04T14:36:32.435109Z",
"updated_at": "2022-09-04T14:36:32.435134Z",
"structure_string": "Tl4 Se4\n1.0\n6.477137 0.023282 -1.871485\n-3.657224 5.345891 -1.871485\n-0.012228 -0.023282 6.742078\nTl Se\n4 4\ndirect\n0.250000 0.250000 0.000000 Tl\n0.750001 0.750000 0.000001 Tl\n0.750000 0.250000 0.500001 Tl\n0.250000 0.750000 0.500001 Tl\n0.681941 0.181941 0.863882 Se\n0.181941 0.318059 0.500001 Se\n0.818060 0.681941 0.500001 Se\n0.318060 0.818059 0.136120 Se\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Se-Tl",
"density": 8.061301991452762,
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"volume": 233.46234611144865,
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"formula_full": "Tl4 Se4",
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"spacegroup": 140
},
{
"id": "jvasp-115256",
"created_at": "2022-09-04T14:38:45.025122Z",
"updated_at": "2022-09-04T14:38:45.025148Z",
"structure_string": "Rb1 Na1 O1\n1.0\n4.649540 -0.000000 0.000000\n-2.324770 4.026620 -0.000000\n0.000000 -0.000000 4.676704\nRb Na O\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Rb\n0.000000 0.000000 0.000000 Na\n0.333334 0.666667 0.000000 O\n",
"nsites": 3,
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"elements": [
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{
"id": "jvasp-69231",
"created_at": "2022-09-04T14:36:12.742374Z",
"updated_at": "2022-09-04T14:36:12.742404Z",
"structure_string": "Ba1 Cr1 Br2\n1.0\n5.254288 0.000000 0.000000\n0.000000 5.254288 0.000000\n0.000000 0.000000 4.228670\nBa Cr Br\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
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"spacegroup": 123
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{
"id": "jvasp-13785",
"created_at": "2022-09-04T14:38:03.902316Z",
"updated_at": "2022-09-04T14:38:03.902343Z",
"structure_string": "Ga4 Te4 Cl4\n1.0\n4.132764 0.000000 0.000000\n0.000000 5.890765 -0.000000\n0.000000 -0.000000 14.386068\nGa Te Cl\n4 4 4\ndirect\n0.500000 0.509272 0.188055 Ga\n0.000000 0.990729 0.688055 Ga\n0.000000 0.009272 0.311945 Ga\n0.500000 0.490729 0.811945 Ga\n0.500000 0.265145 0.651611 Te\n0.000000 0.765145 0.848389 Te\n0.000000 0.234856 0.151611 Te\n0.500000 0.734856 0.348389 Te\n0.500000 0.238461 0.926746 Cl\n0.000000 0.738461 0.573255 Cl\n0.500000 0.761540 0.073254 Cl\n0.000000 0.261540 0.426746 Cl\n",
"nsites": 12,
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"elements": [
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"density": 4.41461543596772,
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"volume": 350.23086144050524,
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"formula_full": "Ga4 Te4 Cl4",
"formula_reduced": "GaTeCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 58
},
{
"id": "jvasp-91802",
"created_at": "2022-09-04T14:36:21.912757Z",
"updated_at": "2022-09-04T14:36:21.912775Z",
"structure_string": "Tl4 Se4\n1.0\n-4.047518 4.047518 -3.563147\n4.047518 -4.047518 -3.563147\n-4.047518 -4.047518 3.563147\nTl Se\n4 4\ndirect\n0.750001 0.750001 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.818079 0.318079 0.136158 Se\n0.181922 0.681922 0.863843 Se\n0.681922 0.818079 0.500000 Se\n0.318078 0.181922 0.500000 Se\n",
"nsites": 8,
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"volume": 233.49162559089032,
"volume_molar": 17.576492944869493,
"formula_full": "Tl4 Se4",
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"formula_anonymous": "AB",
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"spacegroup": 140
},
{
"id": "jvasp-92530",
"created_at": "2022-09-04T14:35:51.957275Z",
"updated_at": "2022-09-04T14:35:51.957284Z",
"structure_string": "Sr2 Ge2 Pb1\n1.0\n-4.065531 -0.000000 0.000000\n0.000000 0.000000 -4.640084\n2.032766 -7.736111 0.000000\nSr Ge Pb\n2 2 1\ndirect\n0.368609 0.500000 0.737219 Sr\n0.631390 0.500000 0.262780 Sr\n0.200635 0.000000 0.401270 Ge\n0.799364 0.000000 0.598730 Ge\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 5,
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"formula_full": "Sr2 Ge2 Pb1",
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"formula_anonymous": "AB2C2",
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"spacegroup": 65
},
{
"id": "jvasp-98305",
"created_at": "2022-09-04T14:36:11.829666Z",
"updated_at": "2022-09-04T14:36:11.829692Z",
"structure_string": "K8 Mn4 Sn4 Se16\n1.0\n8.257138 -0.000000 0.000000\n-0.000000 10.635922 0.000000\n0.000000 0.000000 10.635922\nK Mn Sn Se\n8 4 4 16\ndirect\n0.750000 0.252700 0.247300 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.747300 0.752699 K\n0.250000 0.000000 0.500000 K\n0.750000 0.500000 0.000000 K\n0.250000 0.247300 0.747300 K\n0.250000 0.752699 0.252700 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.000000 0.500000 Mn\n0.250000 0.500000 0.000000 Mn\n0.750000 0.221512 0.721511 Sn\n0.750000 0.778488 0.278488 Sn\n0.250000 0.278488 0.221512 Sn\n0.250000 0.721511 0.778488 Sn\n0.395449 0.937216 0.788043 Se\n0.895450 0.437216 0.711956 Se\n0.895450 0.562784 0.288044 Se\n0.568085 0.194877 0.525304 Se\n0.604551 0.788043 0.062784 Se\n0.604551 0.211956 0.937216 Se\n0.568085 0.805123 0.474696 Se\n0.431915 0.525304 0.805123 Se\n0.931915 0.025304 0.694877 Se\n0.104551 0.711956 0.562784 Se\n0.431915 0.474696 0.194877 Se\n0.931915 0.974696 0.305123 Se\n0.104551 0.288044 0.437216 Se\n0.068085 0.305123 0.025304 Se\n0.068085 0.694877 0.974696 Se\n0.395449 0.062784 0.211956 Se\n",
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"volume": 934.0708743272007,
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"formula_full": "K8 Mn4 Sn4 Se16",
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{
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"created_at": "2022-09-04T14:37:04.621146Z",
"updated_at": "2022-09-04T14:37:04.621164Z",
"structure_string": "Ba2 Nb1 O1\n1.0\n5.486346 -0.000000 0.000000\n2.743173 4.751314 0.000000\n2.743173 1.583771 4.479583\nBa Nb O\n2 1 1\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 O\n",
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}
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}