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{
"id": "jvasp-112315",
"created_at": "2022-09-04T14:38:26.393410Z",
"updated_at": "2022-09-04T14:38:26.393436Z",
"structure_string": "Fe8 O12\n1.0\n5.003533 -0.000000 0.000000\n0.000000 5.101607 0.000000\n-0.000000 -0.000000 7.445311\nFe O\n8 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.998761 0.530799 0.750000 Fe\n0.498761 0.969202 0.250000 Fe\n0.001238 0.469202 0.250000 Fe\n0.501238 0.030799 0.750000 Fe\n0.132527 0.918860 0.750000 O\n0.632527 0.581141 0.250000 O\n0.330294 0.181569 0.430118 O\n0.830293 0.318431 0.930118 O\n0.669706 0.818432 0.569882 O\n0.669706 0.818432 0.930118 O\n0.330294 0.181569 0.069882 O\n0.830293 0.318431 0.569882 O\n0.367473 0.418859 0.750000 O\n0.169706 0.681569 0.430118 O\n0.169706 0.681569 0.069882 O\n0.867472 0.081141 0.250000 O\n",
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{
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"structure_string": "Rh4 S6\n1.0\n-6.018010 0.000000 0.000000\n3.009004 -5.211749 -0.000000\n-3.009004 1.737249 5.288274\nRh S\n4 6\ndirect\n0.649737 0.350264 0.050790 Rh\n0.850263 0.149736 0.449210 Rh\n0.149738 0.850263 0.550787 Rh\n0.350263 0.649737 0.949211 Rh\n0.949629 0.449628 0.249999 S\n0.550373 0.749999 0.249999 S\n0.250000 0.050371 0.249999 S\n0.750001 0.949628 0.749998 S\n0.449630 0.250000 0.749998 S\n0.050373 0.550370 0.749998 S\n",
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"formula_full": "Rh4 S6",
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{
"id": "jvasp-8207",
"created_at": "2022-09-04T14:38:07.299357Z",
"updated_at": "2022-09-04T14:38:07.299368Z",
"structure_string": "Li3 Ga2\n1.0\n3.938970 -0.011806 3.410319\n1.551184 3.620698 3.410319\n-0.017959 -0.011806 5.210128\nLi Ga\n3 2\ndirect\n0.596337 0.596336 0.596338 Li\n0.403663 0.403662 0.403664 Li\n0.000000 0.000000 0.000000 Li\n0.202439 0.202439 0.202440 Ga\n0.797560 0.797559 0.797562 Ga\n",
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"formula_full": "Li3 Ga2",
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"spacegroup": 166
},
{
"id": "jvasp-35249",
"created_at": "2022-09-04T14:38:04.441314Z",
"updated_at": "2022-09-04T14:38:04.441324Z",
"structure_string": "Cu3 O2\n1.0\n4.051599 0.000000 0.000000\n0.000000 4.051599 0.000000\n-2.025799 -2.025799 3.676469\nCu O\n3 2\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 60.35090943134073,
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"spacegroup": 139
},
{
"id": "jvasp-44801",
"created_at": "2022-09-04T14:38:04.364828Z",
"updated_at": "2022-09-04T14:38:04.364849Z",
"structure_string": "Mn4 O6\n1.0\n4.963893 0.000000 0.000000\n-2.481947 1.432952 4.552724\n2.481947 -4.298858 -0.000000\nMn O\n4 6\ndirect\n0.153264 0.459792 0.153265 Mn\n0.653263 0.959791 0.653265 Mn\n0.346735 0.040208 0.346735 Mn\n0.846735 0.540208 0.846736 Mn\n0.249999 0.749999 0.560036 O\n0.060035 0.250000 0.750000 O\n0.439964 0.250000 0.060035 O\n0.560034 0.749999 0.939965 O\n0.939963 0.749999 0.250000 O\n0.749999 0.250000 0.439965 O\n",
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"volume": 97.15090129035225,
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"formula_full": "Mn4 O6",
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{
"id": "jvasp-22390",
"created_at": "2022-09-04T14:38:04.953483Z",
"updated_at": "2022-09-04T14:38:04.953510Z",
"structure_string": "V4 B6\n1.0\n2.981501 0.000000 0.000000\n0.000000 3.013342 -0.500327\n0.000000 0.001967 9.336309\nV B\n4 6\ndirect\n0.250000 0.294794 0.589587 V\n0.750000 0.705206 0.410413 V\n0.250000 0.570561 0.141122 V\n0.750000 0.429439 0.858878 V\n0.250000 0.168418 0.336835 B\n0.750000 0.831582 0.663165 B\n0.250000 0.882329 0.764657 B\n0.750000 0.117671 0.235342 B\n0.750000 0.023583 0.047167 B\n0.250000 0.976417 0.952833 B\n",
"nsites": 10,
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{
"id": "jvasp-33220",
"created_at": "2022-09-04T14:38:13.642067Z",
"updated_at": "2022-09-04T14:38:13.642093Z",
"structure_string": "Ga4 Se6\n1.0\n4.370479 -0.000000 -2.498488\n-2.846257 9.421937 -4.978813\n1.524930 -1.910171 7.739256\nGa Se\n4 6\ndirect\n0.375630 0.597105 0.751277 Ga\n0.375646 0.097105 0.751277 Ga\n0.004667 0.471926 0.000864 Ga\n-0.003803 0.971926 0.000864 Ga\n0.902362 0.887407 0.186942 Se\n0.198501 0.830748 0.718532 Se\n0.284579 0.387407 0.186942 Se\n0.520029 0.330748 0.718532 Se\n0.902181 0.242617 0.186988 Se\n0.284807 0.742617 0.186988 Se\n",
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"elements": [
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"density": 4.173832435532062,
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"volume": 299.4389614003043,
"volume_molar": 18.032635745808392,
"formula_full": "Ga4 Se6",
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"formula_anonymous": "A2B3",
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"spacegroup": 46
},
{
"id": "jvasp-12241",
"created_at": "2022-09-04T14:38:04.909059Z",
"updated_at": "2022-09-04T14:38:04.909080Z",
"structure_string": "Cr4 O6\n1.0\n4.422340 -0.021113 3.045327\n1.589282 4.126950 3.045327\n-0.030913 -0.021113 5.369371\nCr O\n4 6\ndirect\n0.850449 0.850450 0.850449 Cr\n0.649551 0.649552 0.649551 Cr\n0.149551 0.149552 0.149551 Cr\n0.350449 0.350449 0.350449 Cr\n0.051772 0.750000 0.448228 O\n0.750000 0.448228 0.051773 O\n0.448228 0.051774 0.749999 O\n0.948227 0.250001 0.551772 O\n0.551772 0.948228 0.250001 O\n0.250000 0.551774 0.948227 O\n",
"nsites": 10,
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"elements": [
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"density": 5.111718239455914,
"density_atomic": 0.10126786551683864,
"volume": 98.74800805727675,
"volume_molar": 5.946744042905348,
"formula_full": "Cr4 O6",
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"spacegroup": 167
},
{
"id": "jvasp-109828",
"created_at": "2022-09-04T14:38:27.084260Z",
"updated_at": "2022-09-04T14:38:27.084272Z",
"structure_string": "Ti4 O6\n1.0\n2.996645 -0.000000 0.000000\n0.000000 4.997986 1.005764\n-0.000000 -0.041493 7.319593\nTi O\n4 6\ndirect\n0.750001 0.837404 0.655208 Ti\n0.750001 0.735348 0.024406 Ti\n0.250000 0.264653 0.975593 Ti\n0.250000 0.162598 0.344791 Ti\n0.250000 0.937614 0.844279 O\n0.250000 0.785195 0.498343 O\n0.750001 0.482674 0.831269 O\n0.250000 0.517327 0.168729 O\n0.750001 0.214806 0.501656 O\n0.750001 0.062387 0.155720 O\n",
"nsites": 10,
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"density_atomic": 0.09111452119550655,
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"formula_full": "Ti4 O6",
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{
"id": "jvasp-5599",
"created_at": "2022-09-04T14:38:14.981438Z",
"updated_at": "2022-09-04T14:38:14.981459Z",
"structure_string": "Hf3 Te2\n1.0\n3.629461 0.000000 -0.731549\n-0.147450 3.626464 -0.731549\n0.033997 0.035408 9.537941\nHf Te\n3 2\ndirect\n0.407731 0.407730 0.815459 Hf\n0.592270 0.592269 0.184541 Hf\n0.000000 0.000000 0.000000 Hf\n0.834262 0.834261 0.668524 Te\n0.165739 0.165738 0.331476 Te\n",
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"volume": 125.72744934599697,
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"formula_full": "Hf3 Te2",
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{
"id": "jvasp-13048",
"created_at": "2022-09-04T14:38:14.531800Z",
"updated_at": "2022-09-04T14:38:14.531813Z",
"structure_string": "Tl4 Te6\n1.0\n6.608721 0.000000 0.000000\n-3.304361 6.421059 -1.928023\n0.000000 0.083078 8.064455\nTl Te\n4 6\ndirect\n0.545735 0.783365 0.552336 Tl\n0.762371 0.216635 0.947665 Tl\n0.454265 0.216635 0.447665 Tl\n0.237630 0.783365 0.052336 Tl\n0.324085 0.361641 0.078752 Te\n0.962445 0.638360 0.421249 Te\n0.675915 0.638360 0.921249 Te\n0.037555 0.361641 0.578752 Te\n0.860993 0.000000 0.250000 Te\n0.139007 0.000000 0.750000 Te\n",
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"density": 7.658190059075021,
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"formula_full": "Tl4 Te6",
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"spacegroup": 15
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{
"id": "jvasp-109497",
"created_at": "2022-09-04T14:38:07.081247Z",
"updated_at": "2022-09-04T14:38:07.081279Z",
"structure_string": "Pb4 O6\n1.0\n8.222548 0.000000 0.000000\n-0.000000 3.280779 0.859629\n-0.000000 0.220215 5.843794\nPb O\n4 6\ndirect\n0.500000 0.000000 -0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.730480 0.538076 Pb\n0.250000 0.269522 0.461924 Pb\n0.750000 0.077639 0.844610 O\n0.250000 0.922363 0.155389 O\n0.538888 0.372057 0.256190 O\n0.038888 0.627945 0.743809 O\n0.461112 0.627945 0.743809 O\n0.961112 0.372057 0.256190 O\n",
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"spacegroup": 63
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}