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{
"id": "oqmd-1623727",
"created_at": "2022-09-04T15:58:49.047733Z",
"updated_at": "2022-09-04T15:58:49.047772Z",
"structure_string": "Re1 Ir6 Os1\n1.0\n5.518693 0.000000 0.000000\n-2.759346 4.779328 0.000000\n0.000000 0.000000 4.403915\nIr Os Re\n6 1 1\ndirect\n0.001347 0.500674 0.000000 Ir\n0.499326 0.500674 0.000000 Ir\n0.499326 0.998653 0.000000 Ir\n0.331620 0.165810 0.500000 Ir\n0.834190 0.165810 0.500000 Ir\n0.834190 0.668380 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n0.333333 0.666667 0.500000 Re\n",
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{
"id": "oqmd-301813",
"created_at": "2022-09-04T14:49:41.190796Z",
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"structure_string": "Pu3 Re1\n1.0\n-1.842839 1.842839 5.133252\n1.842839 -1.842839 5.133252\n1.842839 1.842839 -5.133252\nPu Re\n3 1\ndirect\n0.500001 0.500001 0.000000 Pu\n0.750000 0.249999 0.500000 Pu\n0.249999 0.750000 0.500000 Pu\n0.000000 0.000000 0.000000 Re\n",
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{
"id": "oqmd-935405",
"created_at": "2022-09-04T15:43:22.714798Z",
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"structure_string": "Ag2 Os2 Ru1\n1.0\n0.000000 2.982472 2.982472\n2.982472 0.000000 2.982472\n2.982472 2.982472 0.000000\nAg Os Ru\n2 2 1\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 5,
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"elements": [
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],
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"density": 21.821706701969084,
"density_atomic": 0.09423470672622891,
"volume": 53.05900738382964,
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"formula_full": "Ag2 Os2 Ru1",
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"spacegroup": 225
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{
"id": "oqmd-935658",
"created_at": "2022-09-04T15:43:33.531198Z",
"updated_at": "2022-09-04T15:43:33.531218Z",
"structure_string": "Pd2 Ru1 Pt2\n1.0\n0.000000 2.992535 2.992535\n2.992535 0.000000 2.992535\n2.992535 2.992535 0.000000\nPd Pt Ru\n2 2 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Pd-Pt-Ru",
"density": 21.8133395936008,
"density_atomic": 0.09328725050615234,
"volume": 53.59789224005747,
"volume_molar": 6.455481030178755,
"formula_full": "Pd2 Ru1 Pt2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 225
},
{
"id": "oqmd-1520849",
"created_at": "2022-09-04T15:54:14.782683Z",
"updated_at": "2022-09-04T15:54:14.782714Z",
"structure_string": "Ir8\n1.0\n1.366102 -5.012866 0.000000\n1.366102 5.012866 0.000000\n0.000000 0.000000 8.548661\nIr\n8\ndirect\n0.370712 0.629288 0.018211 Ir\n0.759578 0.240422 0.250000 Ir\n0.026577 0.973423 0.250000 Ir\n0.370712 0.629288 0.481789 Ir\n0.629288 0.370712 0.518211 Ir\n0.973423 0.026577 0.750000 Ir\n0.240422 0.759578 0.750000 Ir\n0.629288 0.370712 0.981789 Ir\n",
"nsites": 8,
"nelements": 1,
"elements": [
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"chemical_system": "Ir",
"density": 21.80889017793077,
"density_atomic": 0.06832705042543975,
"volume": 117.08393601345058,
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"formula_full": "Ir8",
"formula_reduced": "Ir",
"formula_anonymous": "A",
"formation_energy": 0.144456289999999,
"spacegroup": 63
},
{
"id": "oqmd-461963",
"created_at": "2022-09-04T15:02:36.624463Z",
"updated_at": "2022-09-04T15:02:36.624486Z",
"structure_string": "Pu2 Np1 W1\n1.0\n0.000000 3.259693 3.259693\n3.259693 0.000000 3.259693\n3.259693 3.259693 0.000000\nNp Pu W\n1 2 1\ndirect\n0.250001 0.250001 0.250001 Np\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pu\n0.750000 0.750000 0.750000 W\n",
"nsites": 4,
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"elements": [
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"volume": 69.27237780425257,
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"formula_full": "Pu2 Np1 W1",
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{
"id": "oqmd-347515",
"created_at": "2022-09-04T14:51:10.442248Z",
"updated_at": "2022-09-04T14:51:10.442281Z",
"structure_string": "Os1 Pt3\n1.0\n3.895610 0.000000 0.000000\n0.000000 3.895610 0.000000\n0.000000 0.000000 3.895610\nOs Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Os\n0.499999 0.499999 0.000000 Pt\n0.499999 0.000000 0.499999 Pt\n0.000000 0.499999 0.499999 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"chemical_system": "Os-Pt",
"density": 21.78183195532841,
"density_atomic": 0.06766024644852332,
"volume": 59.11890969896548,
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"formula_full": "Os1 Pt3",
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"spacegroup": 221
},
{
"id": "oqmd-347040",
"created_at": "2022-09-04T15:15:58.991756Z",
"updated_at": "2022-09-04T15:15:58.991794Z",
"structure_string": "Re1 Os3\n1.0\n3.864359 0.000000 0.000000\n0.000000 3.864359 0.000000\n0.000000 0.000000 3.864359\nOs Re\n3 1\ndirect\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Os-Re",
"density": 21.77977978403923,
"density_atomic": 0.06931505852268569,
"volume": 57.70751818222681,
"volume_molar": 8.68806993509073,
"formula_full": "Re1 Os3",
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"spacegroup": 221
},
{
"id": "oqmd-1625528",
"created_at": "2022-09-04T15:59:02.563905Z",
"updated_at": "2022-09-04T15:59:02.563933Z",
"structure_string": "Ir1 Os6 W1\n1.0\n5.526566 0.000000 0.000000\n-2.763283 4.786146 0.000000\n0.000000 0.000000 4.375021\nIr Os W\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.502970 0.005940 0.000000 Os\n0.994060 0.497030 0.000000 Os\n0.502970 0.497030 0.000000 Os\n0.327952 0.163976 0.500000 Os\n0.836024 0.163976 0.500000 Os\n0.836024 0.672048 0.500000 Os\n0.333333 0.666667 0.500000 W\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ir-Os-W",
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"density_atomic": 0.06913031593088946,
"volume": 115.72346939651935,
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"formula_full": "Ir1 Os6 W1",
"formula_reduced": "IrOs6W",
"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "oqmd-312725",
"created_at": "2022-09-04T14:50:25.804233Z",
"updated_at": "2022-09-04T14:50:25.804252Z",
"structure_string": "Pu3 Ta1\n1.0\n0.000000 3.265526 3.265526\n3.265526 0.000000 3.265526\n3.265526 3.265526 0.000000\nPu Ta\n3 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Pu\n0.500001 0.500001 0.500001 Pu\n0.750000 0.750000 0.750000 Ta\n",
"nsites": 4,
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"elements": [
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"volume": 69.6449183404739,
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"formula_full": "Pu3 Ta1",
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"spacegroup": 225
},
{
"id": "oqmd-1339933",
"created_at": "2022-09-04T15:46:19.954201Z",
"updated_at": "2022-09-04T15:46:19.954233Z",
"structure_string": "Re2 Ir6\n1.0\n4.387140 0.000000 0.000000\n0.000000 5.525244 0.000000\n0.000000 0.000000 4.802457\nIr Re\n6 2\ndirect\n0.000000 0.248802 0.166622 Ir\n0.000000 0.751198 0.166622 Ir\n0.500000 0.000000 0.341214 Ir\n0.000000 0.500000 0.658786 Ir\n0.500000 0.251198 0.833378 Ir\n0.500000 0.748802 0.833378 Ir\n0.500000 0.500000 0.329741 Re\n0.000000 0.000000 0.670259 Re\n",
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"spacegroup": 59
},
{
"id": "oqmd-1339091",
"created_at": "2022-09-04T15:46:04.138539Z",
"updated_at": "2022-09-04T15:46:04.138572Z",
"structure_string": "Re8 Ir24\n1.0\n2.742529 -9.535522 0.000000\n2.742529 9.535522 0.000000\n0.000000 0.000000 8.903027\nIr Re\n24 8\ndirect\n0.499999 0.000000 0.000000 Ir\n0.251494 0.251494 0.000000 Ir\n0.000000 0.499999 0.000000 Ir\n0.748506 0.748506 0.000000 Ir\n0.372962 0.627038 0.001677 Ir\n0.954790 0.045211 0.250000 Ir\n0.338303 0.171967 0.250000 Ir\n0.082567 0.417264 0.250000 Ir\n0.828033 0.661698 0.250000 Ir\n0.210186 0.789814 0.250000 Ir\n0.582737 0.917434 0.250000 Ir\n0.372962 0.627038 0.498323 Ir\n0.499999 0.000000 0.500000 Ir\n0.251494 0.251494 0.500000 Ir\n0.000000 0.499999 0.500000 Ir\n0.748506 0.748506 0.500000 Ir\n0.627038 0.372962 0.501678 Ir\n0.417264 0.082567 0.750000 Ir\n0.789814 0.210186 0.750000 Ir\n0.171967 0.338303 0.750000 Ir\n0.917434 0.582737 0.750000 Ir\n0.661698 0.828033 0.750000 Ir\n0.045211 0.954790 0.750000 Ir\n0.627038 0.372962 0.998322 Ir\n0.122593 0.877407 0.000623 Re\n0.706711 0.293289 0.250000 Re\n0.459613 0.540387 0.250000 Re\n0.122593 0.877407 0.499376 Re\n0.877407 0.122593 0.500624 Re\n0.540387 0.459613 0.750000 Re\n0.293289 0.706711 0.750000 Re\n0.877407 0.122593 0.999376 Re\n",
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}