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{
"id": "oqmd-323014",
"created_at": "2022-09-04T14:51:02.597292Z",
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"structure_string": "Ir6 Pt2\n1.0\n5.493325 0.000000 0.000000\n-2.746663 4.757359 0.000000\n0.000000 0.000000 4.508926\nIr Pt\n6 2\ndirect\n0.165775 0.331550 0.250000 Ir\n0.165775 0.834225 0.250000 Ir\n0.668451 0.834225 0.250000 Ir\n0.331551 0.165775 0.750001 Ir\n0.834225 0.165775 0.750001 Ir\n0.834225 0.668451 0.750001 Ir\n0.666667 0.333334 0.250000 Pt\n0.333333 0.666666 0.750001 Pt\n",
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{
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"created_at": "2022-09-04T15:39:08.547608Z",
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"structure_string": "Pu2\n1.0\n-3.568239 0.000000 0.000000\n-1.784119 -3.090186 0.000000\n1.784119 1.030062 3.381886\nPu\n2\ndirect\n0.775073 0.775070 0.325215 Pu\n0.224929 0.224929 0.674786 Pu\n",
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{
"id": "oqmd-300840",
"created_at": "2022-09-04T14:50:04.956569Z",
"updated_at": "2022-09-04T14:50:04.956593Z",
"structure_string": "Re1 Pt3\n1.0\n-1.922019 1.922019 3.993153\n1.922019 -1.922019 3.993153\n1.922019 1.922019 -3.993153\nPt Re\n3 1\ndirect\n0.500000 0.500000 0.000000 Pt\n0.750001 0.250000 0.500000 Pt\n0.250000 0.750001 0.500000 Pt\n0.000000 0.000000 0.000000 Re\n",
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"volume": 59.00533700886414,
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"formula_full": "Re1 Pt3",
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{
"id": "oqmd-1215095",
"created_at": "2022-09-04T15:39:04.028851Z",
"updated_at": "2022-09-04T15:39:04.028884Z",
"structure_string": "Pu4\n1.0\n0.000000 0.000000 3.780641\n4.232024 0.000000 0.000000\n2.116012 4.668609 0.000000\nPu\n4\ndirect\n0.894544 0.379417 0.241166 Pu\n0.605456 0.879418 0.241166 Pu\n0.394547 0.120582 0.758834 Pu\n0.105456 0.620584 0.758834 Pu\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.05354993236513733,
"volume": 74.69663962832797,
"volume_molar": 11.245841953519628,
"formula_full": "Pu4",
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"formula_anonymous": "A",
"formation_energy": 0.194115200000001,
"spacegroup": 64
},
{
"id": "oqmd-680115",
"created_at": "2022-09-04T15:16:49.293060Z",
"updated_at": "2022-09-04T15:16:49.293089Z",
"structure_string": "Pu1 Nb1 O3\n1.0\n3.019305 0.000000 0.000000\n0.000000 3.019305 0.000000\n0.000000 0.000000 3.233253\nNb O Pu\n1 3 1\ndirect\n0.499999 0.499999 0.019998 Nb\n0.499999 0.499999 0.244849 O\n0.499999 0.000000 0.704000 O\n0.000000 0.499999 0.704000 O\n0.000000 0.000000 0.227155 Pu\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Nb-O-Pu",
"density": 21.68445516294557,
"density_atomic": 0.16963534357047014,
"volume": 29.474989673498634,
"volume_molar": 3.5500507342671046,
"formula_full": "Pu1 Nb1 O3",
"formula_reduced": "PuNbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 99
},
{
"id": "oqmd-680114",
"created_at": "2022-09-04T15:16:49.661067Z",
"updated_at": "2022-09-04T15:16:49.661095Z",
"structure_string": "Pu1 Nb1 O3\n1.0\n3.019305 0.000000 0.000000\n0.000000 3.019305 0.000000\n0.000000 0.000000 3.233253\nNb O Pu\n1 3 1\ndirect\n0.000000 0.000000 0.210945 Nb\n0.499999 0.000000 0.648090 O\n0.000000 0.499999 0.648090 O\n0.499999 0.499999 0.928552 O\n0.499999 0.499999 0.464323 Pu\n",
"nsites": 5,
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"volume": 29.474989673498634,
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"formula_full": "Pu1 Nb1 O3",
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"spacegroup": 99
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{
"id": "oqmd-519136",
"created_at": "2022-09-04T15:10:10.645173Z",
"updated_at": "2022-09-04T15:10:10.645199Z",
"structure_string": "Pu1 Np2 Re1\n1.0\n0.000000 3.259825 3.259825\n3.259825 0.000000 3.259825\n3.259825 3.259825 0.000000\nNp Pu Re\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.499999 0.499999 0.499999 Np\n0.250001 0.250001 0.250001 Pu\n0.750000 0.750000 0.750000 Re\n",
"nsites": 4,
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"elements": [
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],
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"density": 21.672255315809537,
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"volume": 69.28079361901429,
"volume_molar": 10.430467278455346,
"formula_full": "Pu1 Np2 Re1",
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{
"id": "oqmd-1623726",
"created_at": "2022-09-04T15:58:45.852744Z",
"updated_at": "2022-09-04T15:58:45.852778Z",
"structure_string": "Ir6 Os1 W1\n1.0\n5.537281 0.000000 0.000000\n-2.768640 4.795426 0.000000\n0.000000 0.000000 4.408075\nIr Os W\n6 1 1\ndirect\n0.501450 0.002901 0.000000 Ir\n0.997099 0.498550 0.000000 Ir\n0.501450 0.498550 0.000000 Ir\n0.330384 0.165192 0.500000 Ir\n0.834808 0.165192 0.500000 Ir\n0.834808 0.669616 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n0.333333 0.666667 0.500000 W\n",
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"density_atomic": 0.0683466535481698,
"volume": 117.0503541093158,
"volume_molar": 8.811171355676803,
"formula_full": "Ir6 Os1 W1",
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"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "oqmd-337412",
"created_at": "2022-09-04T15:04:24.198541Z",
"updated_at": "2022-09-04T15:04:24.198564Z",
"structure_string": "Pu1 Ir1\n1.0\n1.911250 1.911250 0.000000\n0.000000 3.822500 0.000000\n0.000000 0.000000 4.579467\nIr Pu\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.499999 Pu\n",
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"elements": [
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"density": 21.650690801583327,
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"volume": 33.45645534608437,
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"formula_full": "Pu1 Ir1",
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},
{
"id": "oqmd-518289",
"created_at": "2022-09-04T15:10:04.012359Z",
"updated_at": "2022-09-04T15:10:04.012379Z",
"structure_string": "Pu1 Np2 Os1\n1.0\n0.000000 3.265747 3.265747\n3.265747 0.000000 3.265747\n3.265747 3.265747 0.000000\nNp Os Pu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.249999 0.249999 0.249999 Os\n0.750000 0.750000 0.750000 Pu\n",
"nsites": 4,
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"volume": 69.65905931067998,
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},
{
"id": "oqmd-312990",
"created_at": "2022-09-04T14:50:35.980515Z",
"updated_at": "2022-09-04T14:50:35.980526Z",
"structure_string": "Pu3 Mn1\n1.0\n0.000000 3.113458 3.113458\n3.113458 0.000000 3.113458\n3.113458 3.113458 0.000000\nMn Pu\n1 3\ndirect\n0.749999 0.749999 0.749999 Mn\n0.000000 0.000000 0.000000 Pu\n0.249999 0.249999 0.249999 Pu\n0.500000 0.500000 0.500000 Pu\n",
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{
"id": "oqmd-301698",
"created_at": "2022-09-04T14:49:42.104809Z",
"updated_at": "2022-09-04T14:49:42.104819Z",
"structure_string": "Os3 Au1\n1.0\n-1.918592 1.918592 3.999383\n1.918592 -1.918592 3.999383\n1.918592 1.918592 -3.999383\nAu Os\n1 3\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Os\n0.750001 0.250001 0.499999 Os\n0.250001 0.750001 0.499999 Os\n",
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}