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{
"id": "jvasp-50820",
"created_at": "2022-09-04T14:35:48.906618Z",
"updated_at": "2022-09-04T14:35:48.906647Z",
"structure_string": "Li12 Bi4 O12\n1.0\n7.074850 -0.000000 0.000000\n0.000000 7.074850 0.000000\n-0.000000 0.000000 7.074850\nLi Bi O\n12 4 12\ndirect\n0.979388 0.979388 0.979388 Li\n0.243236 0.256764 0.743236 Li\n0.243686 0.743686 0.756314 Li\n0.256314 0.256314 0.256314 Li\n0.256764 0.743236 0.243236 Li\n0.520612 0.020612 0.479388 Li\n0.479388 0.520612 0.020612 Li\n0.743236 0.243236 0.256764 Li\n0.743686 0.756314 0.243686 Li\n0.756314 0.243686 0.743686 Li\n0.756764 0.756764 0.756764 Li\n0.020612 0.479388 0.520612 Li\n0.963043 0.463043 0.036957 Bi\n0.536957 0.536957 0.536957 Bi\n0.463043 0.036957 0.963043 Bi\n0.036957 0.963043 0.463043 Bi\n0.997424 0.256576 0.377442 O\n0.122558 0.002576 0.756576 O\n0.256576 0.377442 0.997424 O\n0.243424 0.622558 0.497424 O\n0.377442 0.997424 0.256576 O\n0.502576 0.743424 0.877442 O\n0.497424 0.243424 0.622558 O\n0.622558 0.497424 0.243424 O\n0.756576 0.122558 0.002576 O\n0.743424 0.877442 0.502576 O\n0.877442 0.502576 0.743424 O\n0.002576 0.756576 0.122558 O\n",
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{
"id": "jvasp-9183",
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"structure_string": "Ba2 Y1 Mn3 O8\n1.0\n3.901557 0.000000 -0.000000\n-0.000000 3.901557 -0.000000\n0.000000 0.000000 11.631200\nBa Y Mn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.832503 Ba\n0.500000 0.500000 0.167491 Ba\n0.500000 0.500000 0.500002 Y\n0.000000 0.000000 0.657235 Mn\n0.000000 0.000000 -0.000003 Mn\n0.000000 0.000000 0.342765 Mn\n0.500000 0.000000 0.621471 O\n0.000000 0.500000 0.621471 O\n0.000000 0.500000 -0.000003 O\n0.000000 0.000000 0.826274 O\n0.500000 0.000000 0.378534 O\n0.000000 0.500000 0.378534 O\n0.000000 0.000000 0.173725 O\n0.500000 0.000000 -0.000003 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07907288780082859,
"volume": 177.05183646844495,
"volume_molar": 7.6159362930676915,
"formula_full": "Ba2 Y1 Mn3 O8",
"formula_reduced": "Ba2YMn3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 123
},
{
"id": "jvasp-88749",
"created_at": "2022-09-04T14:35:50.612561Z",
"updated_at": "2022-09-04T14:35:50.612588Z",
"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.231425 -0.018090 -2.356794\n-2.010816 6.781074 -0.054945\n0.015970 -0.053710 7.189055\nLi Al Mo O\n2 2 4 16\ndirect\n0.730039 0.553063 0.243474 Li\n0.269960 0.446937 0.756527 Li\n0.907736 0.099436 0.824004 Al\n0.092264 0.900563 0.175998 Al\n0.167181 0.423301 0.210601 Mo\n0.832819 0.576699 0.789401 Mo\n0.322732 0.966849 0.716472 Mo\n0.677268 0.033151 0.283530 Mo\n0.250603 0.425318 0.465641 O\n0.749397 0.574681 0.534361 O\n0.748271 0.040450 0.546356 O\n0.590794 0.484335 0.836585 O\n0.782308 0.275719 0.239427 O\n0.217691 0.724281 0.760574 O\n0.025063 0.624289 0.153752 O\n0.974937 0.375710 0.846250 O\n0.379329 0.946742 0.153060 O\n0.620671 0.053258 0.846942 O\n0.078163 0.153492 0.110806 O\n0.921837 0.846508 0.889196 O\n0.184806 0.131260 0.777606 O\n0.815194 0.868740 0.222396 O\n0.409206 0.515665 0.163417 O\n0.251729 0.959550 0.453646 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-Li-Mo-O",
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"density_atomic": 0.07907749518099945,
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"formula_full": "Li2 Al2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-112480",
"created_at": "2022-09-04T14:38:40.454861Z",
"updated_at": "2022-09-04T14:38:40.454875Z",
"structure_string": "Na1 Co2 Mo2 O10\n1.0\n5.087119 -0.052150 2.161558\n1.919100 4.711534 2.161558\n-0.066720 -0.044371 7.840033\nNa Co Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.570245 0.570244 0.237440 Mo\n0.429756 0.429756 0.762560 Mo\n0.179297 0.179297 0.419604 O\n0.820703 0.820702 0.580397 O\n0.199763 0.697577 0.259474 O\n0.697578 0.199763 0.259474 O\n0.800238 0.302423 0.740526 O\n0.302423 0.800237 0.740526 O\n0.723664 0.723663 0.012216 O\n0.276336 0.276336 0.987784 O\n0.660679 0.660678 0.408289 O\n0.339321 0.339321 0.591711 O\n",
"nsites": 15,
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],
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"density_atomic": 0.07907786267046595,
"volume": 189.6864620950638,
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"formula_full": "Na1 Co2 Mo2 O10",
"formula_reduced": "NaCo2(MoO5)2",
"formula_anonymous": "AB2C2D10",
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{
"id": "jvasp-66791",
"created_at": "2022-09-04T14:35:48.980048Z",
"updated_at": "2022-09-04T14:35:48.980077Z",
"structure_string": "Mn1 Be2 Sn1\n1.0\n3.091738 -0.000000 -0.000000\n-0.000000 3.091738 0.000000\n0.000000 0.000000 5.291639\nMn Be Sn\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.811885 Be\n0.000000 0.000000 0.188115 Be\n0.500000 0.500000 0.500000 Sn\n",
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],
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"volume": 50.58195096789436,
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"formula_full": "Mn1 Be2 Sn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-18410",
"created_at": "2022-09-04T14:36:19.985836Z",
"updated_at": "2022-09-04T14:36:19.985856Z",
"structure_string": "Pu1 H2\n1.0\n3.266277 -0.000000 1.885786\n1.088759 3.079476 1.885786\n-0.000000 -0.000000 3.771571\nPu H\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750001 0.750001 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.07908044972858988,
"volume": 37.93605132869411,
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"formula_full": "Pu1 H2",
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"spacegroup": 225
},
{
"id": "jvasp-71182",
"created_at": "2022-09-04T14:35:58.633928Z",
"updated_at": "2022-09-04T14:35:58.633944Z",
"structure_string": "Hf1 Mn2 Be1\n1.0\n2.834481 0.000000 0.000000\n0.000000 2.834481 0.000000\n-0.000000 0.000000 6.295205\nHf Mn Be\n1 2 1\ndirect\n0.500000 0.500000 0.745124 Hf\n0.000000 0.000000 0.060437 Mn\n0.500000 0.500000 0.249285 Mn\n0.000000 0.000000 0.445154 Be\n",
"nsites": 4,
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],
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"density": 9.763406091253488,
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"volume": 50.57745561319806,
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"formula_full": "Hf1 Mn2 Be1",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-42938",
"created_at": "2022-09-04T14:38:08.609594Z",
"updated_at": "2022-09-04T14:38:08.609610Z",
"structure_string": "Li2 Co2 Ge2 O8\n1.0\n0.000000 5.062212 0.002584\n5.613154 0.000000 0.000000\n0.000000 -5.057194 -6.232339\nLi Co Ge O\n2 2 2 8\ndirect\n0.747093 0.662771 0.751242 Li\n0.747092 0.337228 0.251242 Li\n0.992354 0.176765 0.997268 Co\n0.992353 0.823234 0.497268 Co\n0.500689 0.841695 0.000819 Ge\n0.500690 0.158305 0.500819 Ge\n0.832341 0.867215 0.980534 O\n0.383749 0.134837 0.021856 O\n0.139277 0.703658 0.761521 O\n0.659453 0.328279 0.736467 O\n0.383750 0.865163 0.521856 O\n0.832341 0.132784 0.480534 O\n0.139277 0.296341 0.261521 O\n0.659453 0.671720 0.236466 O\n",
"nsites": 14,
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"formula_full": "Li2 Co2 Ge2 O8",
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{
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"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
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"created_at": "2022-09-04T14:36:17.250828Z",
"updated_at": "2022-09-04T14:36:17.250854Z",
"structure_string": "Al4 O6\n1.0\n2.859638 -0.032401 0.058922\n0.045655 4.891539 0.491063\n-0.178072 0.677998 9.101188\nAl O\n4 6\ndirect\n0.692934 0.837052 0.948415 Al\n0.193277 0.085044 0.409301 Al\n0.693342 0.634289 0.229246 Al\n0.193005 0.386293 0.768357 Al\n0.693207 0.119391 0.545826 O\n0.693333 0.904906 0.341533 O\n0.192956 0.047297 0.880681 O\n0.692955 0.566439 0.836123 O\n0.193325 0.424045 0.296982 O\n0.693079 0.351948 0.631834 O\n",
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{
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"created_at": "2022-09-04T14:38:14.678772Z",
"updated_at": "2022-09-04T14:38:14.678791Z",
"structure_string": "Ba2 Y1 Cr3 O8\n1.0\n3.930733 0.000000 0.000000\n-0.000000 3.930733 0.000000\n-0.000000 0.000000 11.455259\nBa Y Cr O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168999 Ba\n0.500000 0.500000 0.830995 Ba\n0.500000 0.500000 0.500001 Y\n0.000000 0.000000 0.342745 Cr\n0.000000 0.000000 0.999998 Cr\n0.000000 0.000000 0.657256 Cr\n0.000000 0.500000 0.377159 O\n0.500000 0.000000 0.377159 O\n0.500000 0.000000 0.999997 O\n0.000000 0.000000 0.176563 O\n0.000000 0.500000 0.622845 O\n0.500000 0.000000 0.622845 O\n0.000000 0.000000 0.823435 O\n0.000000 0.500000 0.999997 O\n",
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],
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"formula_full": "Ba2 Y1 Cr3 O8",
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},
{
"id": "jvasp-67769",
"created_at": "2022-09-04T14:35:55.433053Z",
"updated_at": "2022-09-04T14:35:55.433086Z",
"structure_string": "Mn2 Be1 Hg1\n1.0\n2.817097 0.000000 0.000000\n0.000000 2.817097 0.000000\n0.000000 0.000000 6.372021\nMn Be Hg\n2 1 1\ndirect\n0.000000 0.000000 0.064218 Mn\n0.500000 0.500000 0.254712 Mn\n0.000000 0.000000 0.446807 Be\n0.500000 0.500000 0.734264 Hg\n",
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"formula_full": "Mn2 Be1 Hg1",
"formula_reduced": "Mn2BeHg",
"formula_anonymous": "ABC2",
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"spacegroup": 99
}
]
}