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{
"id": "jvasp-99918",
"created_at": "2022-09-04T14:36:42.402306Z",
"updated_at": "2022-09-04T14:36:42.402325Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n5.462767 -0.010751 -5.196325\n-0.502743 3.945104 -6.405243\n0.017835 0.010751 7.539450\nTl Bi Pb S\n1 1 1 3\ndirect\n0.007114 0.007114 -0.000000 Tl\n0.337047 0.337047 -0.000000 Bi\n0.668077 0.668075 -0.000000 Pb\n0.482074 0.982072 0.500000 S\n0.188313 0.688311 0.500000 S\n0.817379 0.317378 0.500000 S\n",
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{
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"structure_string": "Na1 N1 O2\n1.0\n3.167301 -0.000000 1.439179\n1.550463 3.882389 0.792629\n-0.022747 -0.020943 4.254901\nNa N O\n1 1 2\ndirect\n0.586333 0.413666 0.413666 Na\n0.124756 0.875243 0.875243 N\n0.000002 0.803998 0.195995 O\n0.000002 0.195995 0.803997 O\n",
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"formula_full": "Na1 N1 O2",
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{
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"structure_string": "Pr3 Si3 Ni1\n1.0\n4.225064 -0.020213 -8.527138\n-0.207096 3.927891 -8.665590\n0.008244 0.020213 9.516469\nPr Si Ni\n3 3 1\ndirect\n0.000270 0.000270 -0.000000 Pr\n0.814847 0.314848 0.499999 Pr\n0.181024 0.681025 0.499998 Pr\n0.633614 0.133616 0.499999 Si\n0.360230 0.860231 0.499998 Si\n0.442410 0.442411 -0.000001 Si\n0.567597 0.567598 -0.000001 Ni\n",
"nsites": 7,
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"elements": [
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"density": 5.909732571118465,
"density_atomic": 0.04404041839142835,
"volume": 158.94490233458862,
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"formula_full": "Pr3 Si3 Ni1",
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"formula_anonymous": "AB3C3",
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"spacegroup": 44
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{
"id": "jvasp-100424",
"created_at": "2022-09-04T14:36:44.055724Z",
"updated_at": "2022-09-04T14:36:44.055755Z",
"structure_string": "Ca1 Bi1 N1 O5\n1.0\n4.282101 0.016253 -6.511296\n-0.285214 3.588135 -6.912133\n0.022894 -0.016253 7.793129\nCa Bi N O\n1 1 1 5\ndirect\n0.827976 0.827974 -0.000001 Ca\n0.183237 0.183237 -0.000000 Bi\n0.503975 0.503974 -0.000001 N\n0.268861 0.768860 0.500000 O\n0.738957 0.238957 0.499999 O\n0.789127 0.546488 0.242637 O\n0.303851 0.546489 0.757361 O\n0.415018 0.415017 -0.000001 O\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.06677979299656658,
"volume": 119.79671755513395,
"volume_molar": 9.017908696287247,
"formula_full": "Ca1 Bi1 N1 O5",
"formula_reduced": "CaBiNO5",
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"spacegroup": 44
},
{
"id": "jvasp-8704",
"created_at": "2022-09-04T14:36:45.477840Z",
"updated_at": "2022-09-04T14:36:45.477865Z",
"structure_string": "Bi2 C1 O5\n1.0\n4.383873 0.000000 -1.191392\n-0.255800 3.451974 -0.941245\n-0.335293 0.137578 7.427444\nBi C O\n2 1 5\ndirect\n0.694727 0.694671 0.389454 Bi\n0.016407 0.016402 0.032814 Bi\n0.342399 0.342418 0.684798 C\n0.436619 0.436850 0.873237 O\n0.537744 0.294455 0.589085 O\n0.588093 0.088112 0.176187 O\n0.113999 0.613966 0.227997 O\n0.051342 0.294455 0.589085 O\n",
"nsites": 8,
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"elements": [
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"O"
],
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"density": 7.5859568045174495,
"density_atomic": 0.07166513177479972,
"volume": 111.63029777352777,
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"formula_full": "Bi2 C1 O5",
"formula_reduced": "Bi2CO5",
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{
"id": "jvasp-104964",
"created_at": "2022-09-04T14:36:45.503852Z",
"updated_at": "2022-09-04T14:36:45.503875Z",
"structure_string": "Er1 U1 Te4\n1.0\n5.657504 0.002001 -5.598561\n-0.493991 4.006956 -6.859411\n0.038132 -0.002001 7.959258\nEr U Te\n1 1 4\ndirect\n0.861559 0.861560 0.000001 Er\n0.136000 0.136000 0.000000 U\n0.704701 0.204702 0.500000 Te\n0.295725 0.795726 0.500001 Te\n0.752290 0.501008 0.251284 Te\n0.249723 0.501008 0.748717 Te\n",
"nsites": 6,
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"elements": [
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"U",
"Te"
],
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"density": 8.390969893842227,
"density_atomic": 0.03311058360338259,
"volume": 181.2109406427689,
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"formula_full": "Er1 U1 Te4",
"formula_reduced": "ErUTe4",
"formula_anonymous": "ABC4",
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"spacegroup": 44
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{
"id": "jvasp-106831",
"created_at": "2022-09-04T14:36:46.293692Z",
"updated_at": "2022-09-04T14:36:46.293722Z",
"structure_string": "Ce2 Si3\n1.0\n4.015305 -0.012626 -6.409985\n-0.293226 3.779114 -6.545461\n0.000668 0.012626 7.563768\nCe Si\n2 3\ndirect\n0.627123 0.127123 0.499999 Ce\n0.876195 0.876196 -0.000004 Ce\n0.463719 0.463719 -0.000002 Si\n0.200869 0.700870 0.499999 Si\n0.296088 0.296088 -0.000001 Si\n",
"nsites": 5,
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"elements": [
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"volume": 115.11865158923126,
"volume_molar": 13.865214479434966,
"formula_full": "Ce2 Si3",
"formula_reduced": "Ce2Si3",
"formula_anonymous": "A2B3",
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"spacegroup": 44
},
{
"id": "jvasp-106835",
"created_at": "2022-09-04T14:36:47.619626Z",
"updated_at": "2022-09-04T14:36:47.619656Z",
"structure_string": "Ce2 Si2 Ni1 Pt1\n1.0\n4.007064 -0.002978 -6.669482\n-0.272523 3.854893 -6.753080\n-0.013374 0.002978 7.780641\nCe Si Ni Pt\n2 2 1 1\ndirect\n0.752918 0.252918 0.500000 Ce\n0.998638 0.998637 -0.000001 Ce\n0.174910 0.674909 0.500000 Si\n0.412701 0.412700 -0.000000 Si\n0.334739 0.834737 0.500000 Ni\n0.584094 0.584094 -0.000001 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.172152897501324,
"density_atomic": 0.05003269008391544,
"volume": 119.92159505988437,
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"formula_full": "Ce2 Si2 Ni1 Pt1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 44
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{
"id": "jvasp-99551",
"created_at": "2022-09-04T14:36:48.245855Z",
"updated_at": "2022-09-04T14:36:48.245882Z",
"structure_string": "Th2 Si3 Ru1\n1.0\n4.069811 -0.000584 -6.669920\n-0.314821 3.929327 -6.746293\n0.016123 0.000584 7.813509\nTh Si Ru\n2 3 1\ndirect\n0.748984 0.248985 0.500000 Th\n0.002539 0.002539 0.000000 Th\n0.584071 0.584072 0.000001 Si\n0.329892 0.829892 0.500001 Si\n0.418489 0.418489 0.000001 Si\n0.166024 0.666025 0.500000 Ru\n",
"nsites": 6,
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"elements": [
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"formula_full": "Th2 Si3 Ru1",
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{
"id": "jvasp-105499",
"created_at": "2022-09-04T14:36:48.416367Z",
"updated_at": "2022-09-04T14:36:48.416383Z",
"structure_string": "Ga2 Se3\n1.0\n5.138706 -0.013461 -4.404291\n-0.462826 3.675641 -5.663895\n-0.049799 0.013461 6.767688\nGa Se\n2 3\ndirect\n0.330117 0.340076 0.990041 Ga\n0.649965 0.659924 0.990041 Ga\n0.613925 0.843719 0.770206 Se\n0.926488 0.156280 0.770207 Se\n0.229506 0.500000 0.729505 Se\n",
"nsites": 5,
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"elements": [
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},
{
"id": "jvasp-101747",
"created_at": "2022-09-04T14:36:48.902137Z",
"updated_at": "2022-09-04T14:36:48.902168Z",
"structure_string": "Al4 Ga1 Sb5\n1.0\n5.990037 0.002302 -9.973745\n-0.232269 4.314358 -10.802245\n0.001686 -0.002302 11.634265\nAl Ga Sb\n4 1 5\ndirect\n0.400255 0.400180 0.000075 Al\n0.799880 0.800194 0.999689 Al\n0.199494 0.199807 0.999688 Al\n0.599895 0.599820 0.000076 Al\n0.000337 0.000000 0.000337 Ga\n0.750853 0.500000 0.250854 Sb\n0.150253 0.900208 0.250046 Sb\n0.549544 0.299946 0.249599 Sb\n0.949653 0.700054 0.249599 Sb\n0.349838 0.099792 0.250046 Sb\n",
"nsites": 10,
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],
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"volume": 300.59066117398936,
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"formula_full": "Al4 Ga1 Sb5",
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{
"id": "jvasp-8646",
"created_at": "2022-09-04T14:36:49.001987Z",
"updated_at": "2022-09-04T14:36:49.002004Z",
"structure_string": "Li1 Ni1 O2\n1.0\n2.722500 0.458712 -4.618162\n-0.212358 3.346488 -4.207823\n-0.115234 -0.458712 5.359678\nLi Ni O\n1 1 2\ndirect\n0.271329 0.771331 0.500002 Li\n0.007536 0.507537 0.500000 Ni\n0.384289 0.384291 0.000001 O\n0.629846 0.629844 1.000002 O\n",
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"spacegroup": 44
}
]
}