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{
"id": "jvasp-16036",
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"updated_at": "2022-09-04T14:36:59.660297Z",
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{
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"structure_string": "Ti4 Mn8 O16\n1.0\n6.154108 -0.000022 0.000083\n-0.000049 6.153975 0.000078\n0.000097 0.000093 8.603594\nTi Mn O\n4 8 16\ndirect\n0.500001 0.244704 0.000003 Ti\n0.755298 0.500000 0.749998 Ti\n0.244705 0.500001 0.249999 Ti\n0.500000 0.755296 0.499999 Ti\n0.748612 0.748597 0.124996 Mn\n0.251396 0.748612 0.874999 Mn\n0.251398 0.251382 0.625001 Mn\n0.748599 0.251409 0.375002 Mn\n0.250242 0.000002 0.250001 Mn\n0.749757 -0.000003 0.750000 Mn\n0.000003 0.250243 0.000001 Mn\n-0.000002 0.749757 0.499998 Mn\n0.266949 0.485580 0.018546 O\n0.733053 0.514428 0.518546 O\n0.733059 0.485577 0.981450 O\n0.266939 0.514417 0.481453 O\n0.485583 0.733063 0.268545 O\n0.514419 0.266944 0.768549 O\n0.968724 0.732499 0.750979 O\n0.968724 0.267515 0.749017 O\n0.732498 0.968723 0.499015 O\n0.732484 0.031278 0.000985 O\n0.267515 0.968718 0.500981 O\n0.031279 0.732483 0.249015 O\n0.485578 0.266949 0.231455 O\n0.267501 0.031280 0.999021 O\n0.031278 0.267503 0.250984 O\n0.514421 0.733050 0.731452 O\n",
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{
"id": "jvasp-34353",
"created_at": "2022-09-04T14:37:12.986463Z",
"updated_at": "2022-09-04T14:37:12.986483Z",
"structure_string": "Ti4 Mn8 O16\n1.0\n5.940034 0.000000 0.000000\n-0.000000 5.940034 -0.000000\n-0.000000 0.000000 8.459342\nTi Mn O\n4 8 16\ndirect\n0.500000 0.238355 0.000000 Ti\n0.761645 0.500000 0.750000 Ti\n0.238355 0.500000 0.250000 Ti\n0.500000 0.761645 0.500000 Ti\n0.751950 0.751950 0.125000 Mn\n0.248049 0.751950 0.875000 Mn\n0.248049 0.248049 0.625000 Mn\n0.751950 0.248049 0.375000 Mn\n0.249803 0.000000 0.250000 Mn\n0.750196 0.000000 0.750000 Mn\n0.000000 0.249803 0.000000 Mn\n0.000000 0.750196 0.500000 Mn\n0.249805 0.477537 0.010220 O\n0.750194 0.522463 0.510219 O\n0.750194 0.477537 0.989780 O\n0.249805 0.522463 0.489780 O\n0.477537 0.750194 0.260219 O\n0.522463 0.249805 0.760219 O\n0.981340 0.756957 0.735379 O\n0.981340 0.243042 0.764620 O\n0.756957 0.981340 0.514620 O\n0.756957 0.018659 -0.014620 O\n0.243042 0.981340 0.485379 O\n0.018659 0.756957 0.264620 O\n0.477537 0.249805 0.239780 O\n0.243042 0.018659 1.014620 O\n0.018659 0.243042 0.235380 O\n0.522463 0.750194 0.739780 O\n",
"nsites": 28,
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"volume": 298.4794562983996,
"volume_molar": 6.4195903564186825,
"formula_full": "Ti4 Mn8 O16",
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"spacegroup": 95
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{
"id": "jvasp-20252",
"created_at": "2022-09-04T14:37:51.466923Z",
"updated_at": "2022-09-04T14:37:51.466943Z",
"structure_string": "Ti4 Mn8\n1.0\n2.360605 -4.088688 -0.000000\n2.360605 4.088688 -0.000000\n-0.000000 0.000000 7.799919\nTi Mn\n4 8\ndirect\n0.333334 0.666668 0.437003 Ti\n0.666668 0.333334 0.937003 Ti\n0.666668 0.333334 0.562997 Ti\n0.333334 0.666668 0.062997 Ti\n0.655431 0.827716 0.750000 Mn\n0.344571 0.172286 0.250000 Mn\n0.827716 0.172286 0.250000 Mn\n0.172286 0.344571 0.750000 Mn\n0.172286 0.827716 0.750000 Mn\n0.827716 0.655431 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
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{
"id": "jvasp-57382",
"created_at": "2022-09-04T14:37:01.936273Z",
"updated_at": "2022-09-04T14:37:01.936309Z",
"structure_string": "Ti4 Mn4 O12\n1.0\n5.163134 0.000000 0.000000\n0.000000 5.346492 0.000000\n0.000000 0.000000 7.531980\nTi Mn O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.009597 0.950930 0.750000 Mn\n0.990403 0.049069 0.250000 Mn\n0.509596 0.549069 0.250000 Mn\n0.490403 0.450930 0.750000 Mn\n0.381388 0.948969 0.250000 O\n0.118611 0.448969 0.250000 O\n0.618611 0.051031 0.750000 O\n0.683671 0.311168 0.062249 O\n0.881388 0.551031 0.750000 O\n0.316328 0.688832 0.937751 O\n0.816327 0.811167 0.437751 O\n0.183672 0.188832 0.937751 O\n0.683671 0.311168 0.437751 O\n0.816327 0.811167 0.062249 O\n0.183672 0.188832 0.562249 O\n0.316328 0.688832 0.562249 O\n",
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"formula_full": "Ti4 Mn4 O12",
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"spacegroup": 62
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{
"id": "jvasp-56656",
"created_at": "2022-09-04T14:38:33.033431Z",
"updated_at": "2022-09-04T14:38:33.033461Z",
"structure_string": "Ti4 Mn2 O8\n1.0\n5.243260 0.000000 3.027197\n1.747753 4.943393 3.027197\n-0.000000 -0.000000 6.054395\nTi Mn O\n4 2 8\ndirect\n0.500000 0.500000 0.000001 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.125000 0.125000 0.125000 Mn\n0.875000 0.874999 0.875001 Mn\n0.740018 0.740018 0.279945 O\n0.259981 0.259981 0.259982 O\n0.259981 0.259981 0.720056 O\n0.279944 0.740018 0.740019 O\n0.740018 0.279944 0.740018 O\n0.259981 0.720056 0.259982 O\n0.740018 0.740018 0.740019 O\n0.720056 0.259981 0.259982 O\n",
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"spacegroup": 227
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{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
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{
"id": "jvasp-35609",
"created_at": "2022-09-04T14:37:33.577124Z",
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"structure_string": "Ti4 In2 N2\n1.0\n1.552297 -2.688657 -0.000000\n1.552297 2.688657 0.000000\n0.000000 -0.000000 13.935118\nTi In N\n4 2 2\ndirect\n0.666668 0.333334 0.421111 Ti\n0.333334 0.666668 0.578889 Ti\n0.333334 0.666668 0.921112 Ti\n0.666668 0.333334 0.078889 Ti\n0.666668 0.333334 0.750000 In\n0.333334 0.666668 0.250000 In\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"structure_string": "Ti4 In2 Co1 Ni1\n1.0\n4.329031 -0.000380 6.520526\n1.967171 3.856261 6.520526\n-0.000621 -0.000380 7.826734\nTi In Co Ni\n4 2 1 1\ndirect\n0.124481 0.124481 0.124481 Ti\n0.625366 0.625366 0.625367 Ti\n0.374633 0.374633 0.374634 Ti\n0.875519 0.875519 0.875520 Ti\n0.750122 0.750123 0.750124 In\n0.249877 0.249877 0.249878 In\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500001 Ni\n",
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"structure_string": "Ti4 In2 C2\n1.0\n1.573524 -2.725425 -0.000000\n1.573524 2.725425 -0.000000\n0.000000 0.000000 14.135347\nTi In C\n4 2 2\ndirect\n0.333331 0.666666 0.921276 Ti\n0.333331 0.666666 0.578725 Ti\n0.666666 0.333331 0.421276 Ti\n0.666666 0.333331 0.078724 Ti\n0.333331 0.666666 0.250000 In\n0.666666 0.333331 0.750000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Ti4 In2 C2\n1.0\n1.573524 -2.725425 -0.000000\n1.573524 2.725425 0.000000\n-0.000000 0.000000 14.135347\nTi In C\n4 2 2\ndirect\n0.333331 0.666666 0.921276 Ti\n0.333331 0.666666 0.578725 Ti\n0.666666 0.333331 0.421276 Ti\n0.666666 0.333331 0.078724 Ti\n0.333331 0.666666 0.250000 In\n0.666666 0.333331 0.750000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "jvasp-4243",
"created_at": "2022-09-04T14:37:12.001810Z",
"updated_at": "2022-09-04T14:37:12.001835Z",
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]
}