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{
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{
"id": "jvasp-22573",
"created_at": "2022-09-04T14:37:02.318208Z",
"updated_at": "2022-09-04T14:37:02.318235Z",
"structure_string": "Ti4 O8\n1.0\n3.756103 -0.000000 -0.000000\n-1.878051 5.870074 -1.803449\n-0.000000 0.007810 6.614866\nTi O\n4 8\ndirect\n0.194304 0.388608 0.283461 Ti\n0.899386 0.798774 0.290285 Ti\n0.805695 0.611392 0.716539 Ti\n0.100613 0.201225 0.709716 Ti\n0.941608 0.883218 0.629421 O\n0.361615 0.723230 0.294387 O\n0.867225 0.734451 0.996382 O\n0.058391 0.116781 0.370579 O\n0.263969 0.527937 0.652382 O\n0.132774 0.265548 0.003618 O\n0.736030 0.472062 0.347618 O\n0.638384 0.276769 0.705613 O\n",
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{
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"spacegroup": 14
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{
"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",
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"volume": 109.75198979032956,
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"formula_full": "Ti4 O6",
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"spacegroup": 11
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{
"id": "jvasp-20308",
"created_at": "2022-09-04T14:37:42.865873Z",
"updated_at": "2022-09-04T14:37:42.865898Z",
"structure_string": "Ti4 O6\n1.0\n4.564290 0.050898 3.101500\n1.668921 4.248534 3.101500\n0.073791 0.050898 5.517844\nTi O\n4 6\ndirect\n0.346045 0.346045 0.346045 Ti\n0.153955 0.153955 0.153955 Ti\n0.653954 0.653955 0.653954 Ti\n0.846045 0.846045 0.846045 Ti\n0.562305 0.937694 0.250000 O\n0.250000 0.562305 0.937694 O\n0.937694 0.250000 0.562305 O\n0.437694 0.062306 0.749999 O\n0.750000 0.437695 0.062305 O\n0.062305 0.749999 0.437695 O\n",
"nsites": 10,
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"volume": 105.11304166439997,
"volume_molar": 6.330055326147613,
"formula_full": "Ti4 O6",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
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},
{
"id": "jvasp-30178",
"created_at": "2022-09-04T14:37:56.178514Z",
"updated_at": "2022-09-04T14:37:56.178530Z",
"structure_string": "Ti4 O4 F8\n1.0\n4.857353 0.000000 -1.067046\n0.000000 9.125076 0.000000\n-1.477874 0.000000 4.850362\nTi O F\n4 4 8\ndirect\n-0.122574 0.437328 0.808727 Ti\n0.431419 0.182779 0.808936 Ti\n0.568581 0.682779 0.191062 Ti\n0.122575 0.937328 0.191273 Ti\n0.194441 0.059998 0.500247 O\n0.149300 0.310036 0.798622 O\n0.850700 0.810036 0.201376 O\n0.805559 0.559998 0.499752 O\n0.443700 0.067172 0.128853 F\n0.184885 0.553006 0.128418 F\n0.205467 0.810122 -0.089357 F\n0.520368 0.310008 0.540562 F\n0.479631 0.810009 0.459436 F\n0.794532 0.310122 0.089356 F\n0.815115 0.053006 0.871581 F\n0.556299 0.567173 -0.128854 F\n",
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"volume": 200.59618865821196,
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"formula_full": "Ti4 O4 F8",
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"spacegroup": 20
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{
"id": "jvasp-50788",
"created_at": "2022-09-04T14:37:06.872970Z",
"updated_at": "2022-09-04T14:37:06.872983Z",
"structure_string": "Ti4 O4 F4\n1.0\n0.000000 5.152820 -0.023470\n4.715846 0.000000 0.000000\n0.000000 -0.184049 -5.706878\nTi O F\n4 4 4\ndirect\n0.216146 0.514479 0.641813 Ti\n0.216146 0.985522 0.141813 Ti\n0.783854 0.014479 0.858187 Ti\n0.783854 0.485522 0.358187 Ti\n0.090445 0.763716 0.873008 O\n0.090445 0.736285 0.373008 O\n0.909555 0.263716 0.626993 O\n0.909555 0.236284 0.126993 O\n0.417068 0.231619 0.877277 F\n0.417068 0.268381 0.377276 F\n0.582932 0.731620 0.622724 F\n0.582932 0.768382 0.122724 F\n",
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"density_atomic": 0.08651955578892745,
"volume": 138.69696729922103,
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"formula_full": "Ti4 O4 F4",
"formula_reduced": "TiOF",
"formula_anonymous": "ABC",
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"spacegroup": 14
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{
"id": "jvasp-52498",
"created_at": "2022-09-04T14:38:16.907354Z",
"updated_at": "2022-09-04T14:38:16.907379Z",
"structure_string": "Ti4 O4 F4\n1.0\n0.000000 5.075294 0.012650\n4.918260 0.000000 0.000000\n0.000000 -1.109036 -5.105944\nTi O F\n4 4 4\ndirect\n0.312722 0.537962 0.709350 Ti\n0.312722 0.962038 0.209351 Ti\n0.687276 0.037962 0.790649 Ti\n0.687276 0.462038 0.290649 Ti\n0.442632 0.251506 0.987060 O\n0.442633 0.248494 0.487060 O\n0.557366 0.751506 0.512939 O\n0.557366 0.748494 0.012940 O\n0.050665 0.801841 0.865491 F\n0.050665 0.698159 0.365492 F\n0.949333 0.301841 0.634508 F\n0.949334 0.198159 0.134508 F\n",
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"volume": 127.38361095981182,
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"formula_full": "Ti4 O4 F4",
"formula_reduced": "TiOF",
"formula_anonymous": "ABC",
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"spacegroup": 14
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{
"id": "jvasp-103412",
"created_at": "2022-09-04T14:36:39.107154Z",
"updated_at": "2022-09-04T14:36:39.107176Z",
"structure_string": "Ti4 O3\n1.0\n3.872825 -0.014825 -3.358291\n-0.816449 3.785816 -3.358291\n0.012016 0.014825 5.126086\nTi O\n4 3\ndirect\n0.000001 0.500001 0.500002 Ti\n0.266279 0.266278 0.000000 Ti\n0.500001 -0.000000 0.500001 Ti\n0.733722 0.733721 0.000001 Ti\n0.750001 0.250000 0.500002 O\n0.000000 0.000000 0.000000 O\n0.250001 0.750001 0.500002 O\n",
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"spacegroup": 139
},
{
"id": "jvasp-95736",
"created_at": "2022-09-04T14:35:45.942393Z",
"updated_at": "2022-09-04T14:35:45.942418Z",
"structure_string": "Ti4 Ni4 Ge4\n1.0\n3.749535 0.000000 0.000000\n0.000000 6.261080 0.000000\n0.000000 0.000000 7.167537\nTi Ni Ge\n4 4 4\ndirect\n0.750001 0.473392 0.688370 Ti\n0.250000 0.526608 0.311630 Ti\n0.250000 0.026608 0.188370 Ti\n0.750001 0.973392 0.811631 Ti\n0.750001 0.861526 0.439494 Ni\n0.750001 0.361526 0.060507 Ni\n0.250000 0.138474 0.560507 Ni\n0.250000 0.638474 0.939494 Ni\n0.750001 0.245092 0.379825 Ge\n0.250000 0.754907 0.620175 Ge\n0.750001 0.745092 0.120175 Ge\n0.250000 0.254907 0.879826 Ge\n",
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{
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"created_at": "2022-09-04T14:37:49.427845Z",
"updated_at": "2022-09-04T14:37:49.427877Z",
"structure_string": "Ti4 Ni2 P4 O20\n1.0\n0.000000 7.569670 -0.264325\n6.901449 0.000000 0.000000\n0.000000 -3.488033 -6.340776\nTi Ni P O\n4 2 4 20\ndirect\n0.706395 0.723208 0.742997 Ti\n0.206394 0.776792 0.742997 Ti\n0.293606 0.276792 0.257004 Ti\n0.793607 0.223208 0.257004 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.009224 0.641696 0.256796 P\n0.490776 0.141696 0.743205 P\n-0.009224 0.358304 0.743205 P\n0.509225 0.858304 0.256796 P\n0.000001 0.151931 0.214101 O\n0.855671 0.504175 0.268263 O\n0.644331 0.004175 0.731739 O\n0.101276 0.774293 0.447170 O\n0.355670 -0.004175 0.268263 O\n0.500001 0.348069 0.214101 O\n0.000000 0.848069 0.785900 O\n0.500000 0.651931 0.785900 O\n0.601276 0.725708 0.447170 O\n0.828297 0.472893 0.767905 O\n0.328297 0.027107 0.767905 O\n0.171704 0.527107 0.232096 O\n0.671704 0.972893 0.232097 O\n0.398725 0.274293 0.552831 O\n0.104214 0.226226 0.938155 O\n0.395787 0.726226 0.061846 O\n0.895787 0.773774 0.061847 O\n0.604214 0.273774 0.938155 O\n0.898725 0.225707 0.552832 O\n0.144330 0.495825 0.731738 O\n",
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{
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"structure_string": "Ti4 Nb2 Al2\n1.0\n5.642924 -0.010252 0.000000\n-2.391644 5.111040 0.000000\n0.000000 0.000000 4.674211\nTi Nb Al\n4 2 2\ndirect\n0.860990 0.665293 0.750000 Ti\n0.665293 0.860990 0.250000 Ti\n0.139010 0.334707 0.250000 Ti\n0.334707 0.139010 0.750000 Ti\n0.361581 0.638419 0.750000 Nb\n0.638419 0.361581 0.250000 Nb\n0.837324 0.162676 0.750000 Al\n0.162676 0.837324 0.250000 Al\n",
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{
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"created_at": "2022-09-04T14:35:55.813110Z",
"updated_at": "2022-09-04T14:35:55.813134Z",
"structure_string": "Ti4 N2\n1.0\n3.819335 -0.000000 -1.625127\n-0.691492 3.756215 -1.625127\n0.005262 0.006319 5.312985\nTi N\n4 2\ndirect\n0.857118 0.607120 0.714237 Ti\n0.607118 0.857120 0.214237 Ti\n0.392881 0.142882 0.785761 Ti\n0.142881 0.392882 0.285761 Ti\n0.624999 0.375001 0.249999 N\n0.375000 0.625001 0.749999 N\n",
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}
]
}