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{
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{
"id": "jvasp-112726",
"created_at": "2022-09-04T14:38:41.946661Z",
"updated_at": "2022-09-04T14:38:41.946684Z",
"structure_string": "Mn8 Ir2 N8\n1.0\n5.196009 -0.026889 2.120587\n2.214870 4.378905 2.938358\n0.009296 0.024164 7.752843\nMn Ir N\n8 2 8\ndirect\n0.737786 0.582830 0.224801 Mn\n0.262216 0.417168 0.775200 Mn\n0.694349 0.204073 0.018428 Mn\n0.305653 0.795925 0.981572 Mn\n0.754655 0.515222 0.579730 Mn\n0.245347 0.484776 0.420270 Mn\n0.287381 0.950865 0.591507 Mn\n0.712621 0.049133 0.408494 Mn\n0.208387 0.060305 0.220789 Ir\n0.791615 0.939693 0.779212 Ir\n0.953334 0.665757 0.609582 N\n0.046668 0.334241 0.390419 N\n0.940058 0.800338 0.024255 N\n0.059944 0.199659 0.975746 N\n0.471192 0.559914 0.807323 N\n0.528810 0.440084 0.192678 N\n0.560282 0.866832 0.361425 N\n0.439720 0.133166 0.638575 N\n",
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{
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"updated_at": "2022-09-04T14:37:41.738729Z",
"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
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"formula_full": "Li4 Mn4 Ni2 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-85720",
"created_at": "2022-09-04T14:35:41.420240Z",
"updated_at": "2022-09-04T14:35:41.420263Z",
"structure_string": "Mn6 O12\n1.0\n0.000020 2.871420 0.000003\n0.151111 -0.000177 8.848269\n6.948717 -1.435826 0.059830\nMn O\n6 12\ndirect\n0.342747 0.257096 0.679816 Mn\n0.342612 0.757065 0.679797 Mn\n0.661805 0.244651 0.317916 Mn\n0.661671 0.744659 0.317890 Mn\n0.002219 0.000867 0.998845 Mn\n0.002224 0.500864 0.998864 Mn\n0.226861 0.642443 0.448268 O\n0.227008 0.142445 0.448313 O\n0.896513 0.644183 0.787573 O\n0.896645 0.144239 0.787620 O\n0.107782 0.857520 0.210093 O\n0.444718 0.396513 0.883842 O\n0.444664 0.896538 0.883775 O\n0.777550 0.359305 0.549422 O\n0.559723 0.605215 0.113889 O\n0.559768 0.105188 0.113926 O\n0.107898 0.357520 0.210124 O\n0.777419 0.859284 0.549416 O\n",
"nsites": 18,
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"volume": 176.52101688910142,
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"formula_full": "Mn6 O12",
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"spacegroup": 12
},
{
"id": "jvasp-8253",
"created_at": "2022-09-04T14:37:05.236408Z",
"updated_at": "2022-09-04T14:37:05.236435Z",
"structure_string": "Co2 O4\n1.0\n2.788154 -0.000917 0.449545\n-1.357979 -2.434293 -0.454150\n-1.403412 -0.808674 -8.972308\nCo O\n2 4\ndirect\n-0.001265 0.997525 0.497888 Co\n0.000740 0.998031 -0.002043 Co\n0.404159 0.592027 0.606466 O\n0.262003 0.736865 0.889391 O\n0.593325 0.403027 0.389315 O\n0.739469 0.259192 0.106525 O\n",
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"volume": 58.841201768962726,
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},
{
"id": "jvasp-69713",
"created_at": "2022-09-04T14:36:12.893827Z",
"updated_at": "2022-09-04T14:36:12.893837Z",
"structure_string": "Be2 Si1 Ni1\n1.0\n-1.698333 1.698333 3.400330\n1.698333 -1.698333 3.400330\n1.698333 1.698333 -3.400330\nBe Si Ni\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.749999 0.250000 0.499999 Si\n0.500000 0.500000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:38:11.415034Z",
"updated_at": "2022-09-04T14:38:11.415056Z",
"structure_string": "Y1 B6\n1.0\n4.094823 -0.000000 0.000000\n0.000000 4.094823 -0.000000\n0.000000 -0.000000 4.094823\nY B\n1 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.801231 0.500000 0.500000 B\n0.198768 0.500000 0.500000 B\n0.500000 0.500000 0.801231 B\n0.500000 0.500000 0.198768 B\n0.500000 0.198768 0.500000 B\n0.500000 0.801231 0.500000 B\n",
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"volume": 68.6602534075962,
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"spacegroup": 221
},
{
"id": "jvasp-29801",
"created_at": "2022-09-04T14:37:29.069549Z",
"updated_at": "2022-09-04T14:37:29.069579Z",
"structure_string": "Te2 H4 O8\n1.0\n5.284627 0.000000 -2.689460\n0.000000 4.914617 0.000000\n0.016334 0.000000 5.279042\nTe H O\n2 4 8\ndirect\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.398089 0.259016 0.806912 H\n0.601910 0.759017 0.693087 H\n0.601911 0.740984 0.193087 H\n0.398089 0.240984 0.306912 H\n0.341284 0.362290 0.626205 O\n0.658715 0.862290 0.873794 O\n0.658716 0.637711 0.373795 O\n0.341284 0.137710 0.126205 O\n0.883606 0.182805 0.634526 O\n0.116393 0.682806 0.865473 O\n0.116393 0.817195 0.365473 O\n0.883607 0.317195 0.134527 O\n",
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"volume": 137.32274167492437,
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"formula_full": "Te2 H4 O8",
"formula_reduced": "Te(HO2)2",
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"spacegroup": 14
},
{
"id": "jvasp-48003",
"created_at": "2022-09-04T14:35:45.504509Z",
"updated_at": "2022-09-04T14:35:45.504536Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.337167 -0.007901 0.036343\n1.474180 5.162892 0.010604\n2.051783 1.461057 6.419030\nMn O F\n6 10 2\ndirect\n0.348828 0.333324 0.159425 Mn\n0.642902 0.695058 0.332661 Mn\n0.357098 0.304943 0.667338 Mn\n0.651172 0.666677 0.840574 Mn\n-0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.694119 0.306949 0.997839 O\n0.305881 0.693052 0.002160 O\n0.642852 0.018221 0.670085 O\n0.566485 0.561176 0.629714 O\n0.233563 0.231968 0.963700 O\n0.433515 0.438825 0.370285 O\n0.766438 0.768033 0.036299 O\n0.109422 0.089671 0.704118 O\n0.357149 0.981779 0.329914 O\n0.890578 0.910330 0.295881 O\n0.035211 0.603580 0.676891 F\n0.964789 0.396420 0.323108 F\n",
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},
{
"id": "jvasp-15004",
"created_at": "2022-09-04T14:36:18.049169Z",
"updated_at": "2022-09-04T14:36:18.049191Z",
"structure_string": "Ti1 O1\n1.0\n2.621745 -0.000000 1.513665\n0.873915 2.471805 1.513665\n0.000000 0.000000 3.027329\nTi O\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499998 0.499999 0.500000 O\n",
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"volume": 19.618431209517084,
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{
"id": "jvasp-44694",
"created_at": "2022-09-04T14:38:03.118347Z",
"updated_at": "2022-09-04T14:38:03.118365Z",
"structure_string": "Mg1 Fe10 O16\n1.0\n0.000000 4.044082 4.044082\n4.044082 0.000000 4.044082\n8.094157 8.094157 -0.005993\nMg Fe O\n1 10 16\ndirect\n0.123131 0.123131 0.065303 Mg\n0.875513 0.875513 0.936729 Fe\n0.502851 0.008500 0.742899 Fe\n0.008500 0.502851 0.742899 Fe\n0.879485 0.879485 0.430771 Fe\n0.502851 0.502851 0.742899 Fe\n0.117941 0.117941 0.573089 Fe\n0.995753 0.494923 0.257199 Fe\n0.494923 0.494923 0.257199 Fe\n0.500258 0.500258 -0.000386 Fe\n0.494923 0.995753 0.257199 Fe\n0.242489 0.242489 0.640827 O\n0.738643 0.285420 0.868647 O\n0.741251 0.741251 0.638124 O\n0.242489 0.733366 0.640827 O\n0.263744 0.263744 0.854383 O\n0.733366 0.242489 0.640827 O\n0.758030 0.758030 0.354278 O\n0.252951 0.252951 0.370575 O\n0.738542 0.738542 0.142187 O\n0.758030 0.275382 0.354278 O\n0.264893 0.705094 0.132559 O\n0.738643 0.738643 0.868647 O\n0.705094 0.264893 0.132559 O\n0.264893 0.264893 0.132559 O\n0.275382 0.758030 0.354278 O\n0.285420 0.738643 0.868647 O\n",
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"formula_full": "Mg1 Fe10 O16",
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{
"id": "jvasp-42748",
"created_at": "2022-09-04T14:36:02.232540Z",
"updated_at": "2022-09-04T14:36:02.232572Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.000000 5.315623 0.040008\n4.461134 0.000000 0.000000\n0.000000 -1.118963 -9.936394\nLi Co O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Co\n0.271671 0.978750 0.755374 Co\n0.728329 0.478751 0.744625 Co\n0.500000 0.000000 0.500000 Co\n0.271670 0.521249 0.255374 Co\n0.728329 0.021249 0.244625 Co\n0.478509 0.820722 0.325446 O\n0.521490 0.320723 0.174554 O\n0.478509 0.679277 0.825446 O\n0.521491 0.179277 0.674553 O\n0.233425 0.701309 0.066702 F\n0.279010 0.201780 0.928608 F\n0.766575 0.298690 0.933298 F\n0.974512 0.785704 0.818816 F\n0.025489 0.285705 0.681184 F\n0.233425 0.798690 0.566701 F\n0.720991 0.701779 0.571391 F\n0.279009 0.298220 0.428608 F\n0.766575 0.201310 0.433298 F\n0.974511 0.714294 0.318816 F\n0.025488 0.214295 0.181184 F\n0.720990 0.798220 0.071391 F\n",
"nsites": 24,
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],
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{
"id": "jvasp-97787",
"created_at": "2022-09-04T14:36:01.576793Z",
"updated_at": "2022-09-04T14:36:01.576813Z",
"structure_string": "Co8 Si4 O16\n1.0\n5.334555 0.000000 2.157920\n1.837214 6.733381 3.130944\n0.009336 -0.003150 7.649607\nCo Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.732689 0.767311 Co\n0.749999 0.267311 0.232689 Co\n0.372212 0.127788 0.627788 Co\n0.127787 0.872212 0.372212 Co\n0.627787 0.872212 0.372212 Co\n0.872212 0.127788 0.627788 Co\n0.500000 0.500000 0.500000 Co\n0.122523 0.494828 0.260126 Si\n0.877476 0.505172 0.739874 Si\n0.377477 0.239874 0.005172 Si\n0.622522 0.760126 0.994828 Si\n0.750000 0.530603 0.969397 O\n0.249999 0.469397 0.030603 O\n0.639925 0.618010 0.629778 O\n0.986933 0.268259 0.757874 O\n0.013066 0.731741 0.242126 O\n0.513066 0.742126 0.231741 O\n0.486934 0.257874 0.768259 O\n0.387714 0.870222 0.881990 O\n0.139926 0.129778 0.118011 O\n0.112286 0.618010 0.629778 O\n0.360074 0.381989 0.370222 O\n0.612285 0.129778 0.118011 O\n0.860073 0.870222 0.881990 O\n0.887713 0.381989 0.370223 O\n0.249999 0.974929 0.525071 O\n0.750000 0.025071 0.474930 O\n",
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"formula_full": "Co8 Si4 O16",
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"spacegroup": 74
}
]
}