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{
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{
"id": "jvasp-100240",
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"updated_at": "2022-09-04T14:36:35.606526Z",
"structure_string": "Ti2 Fe1 Os1\n1.0\n3.714314 0.000000 2.144460\n1.238104 3.501889 2.144460\n-0.000000 -0.000000 4.288920\nTi Fe Os\n2 1 1\ndirect\n0.749998 0.750000 0.750001 Ti\n0.249999 0.250000 0.250000 Ti\n0.499999 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "Ti2 Fe2 O6\n1.0\n4.525645 0.023035 3.101480\n1.646552 4.215550 3.101480\n0.033543 0.023035 5.486303\nTi Fe O\n2 2 6\ndirect\n0.293092 0.293094 0.293092 Ti\n0.793091 0.793095 0.793091 Ti\n0.000367 0.000367 0.000367 Fe\n0.500367 0.500368 0.500366 Fe\n0.573695 0.192932 0.916915 O\n0.192928 0.916917 0.573696 O\n0.916916 0.573696 0.192930 O\n0.416916 0.692930 0.073695 O\n0.073695 0.416916 0.692930 O\n0.692931 0.073698 0.416914 O\n",
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{
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"structure_string": "Ti2 Fe2 O6\n1.0\n2.879722 0.000000 0.000000\n-1.439861 4.711342 0.000000\n0.000000 0.000000 7.236445\nTi Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.756725 0.513455 0.250000 Fe\n0.243272 0.486545 0.750000 Fe\n0.367190 0.734379 0.428668 O\n0.367190 0.734379 0.071331 O\n0.905378 0.810759 0.750000 O\n0.632808 0.265620 0.928667 O\n0.632808 0.265620 0.571331 O\n0.094620 0.189240 0.250000 O\n",
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"volume": 98.17941975036915,
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"formula_full": "Ti2 Fe2 O6",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-13297",
"created_at": "2022-09-04T14:37:03.917292Z",
"updated_at": "2022-09-04T14:37:03.917309Z",
"structure_string": "Ti1 Fe4 O8\n1.0\n5.832686 0.024549 0.004313\n2.937603 5.088077 -0.000000\n2.924787 1.703425 4.806302\nTi Fe O\n1 4 8\ndirect\n0.500000 0.500000 -0.000000 Ti\n0.143433 0.122177 0.112212 Fe\n0.500001 -0.000000 0.500000 Fe\n0.500001 0.500000 0.500000 Fe\n0.856568 0.877823 0.887787 Fe\n0.280547 0.245483 0.244544 O\n0.280547 0.729427 0.244544 O\n0.282908 0.241367 0.734359 O\n0.743057 0.256532 0.243878 O\n0.256944 0.743468 0.756121 O\n0.717094 0.758633 0.265640 O\n0.719454 0.270574 0.755455 O\n0.719454 0.754517 0.755455 O\n",
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],
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"density": 4.660568257204245,
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"volume": 142.24816235885825,
"volume_molar": 6.589526589049061,
"formula_full": "Ti1 Fe4 O8",
"formula_reduced": "Ti(FeO2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 12
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{
"id": "jvasp-55791",
"created_at": "2022-09-04T14:38:15.418457Z",
"updated_at": "2022-09-04T14:38:15.418481Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n5.154850 0.000000 0.000000\n0.000000 5.242775 0.000000\n0.000000 0.000000 7.493425\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.991560 0.955743 0.750000 Fe\n0.491560 0.544255 0.250000 Fe\n0.508440 0.455744 0.750000 Fe\n0.008440 0.044256 0.250000 Fe\n0.169206 0.175971 0.936784 O\n0.669206 0.324029 0.063215 O\n0.330794 0.675970 0.563215 O\n0.381963 0.928462 0.250000 O\n0.618037 0.071537 0.750000 O\n0.169206 0.175971 0.563215 O\n0.330794 0.675970 0.936784 O\n0.830794 0.824028 0.063215 O\n0.881963 0.571536 0.750000 O\n0.830794 0.824028 0.436785 O\n0.118037 0.428463 0.250000 O\n0.669206 0.324029 0.436785 O\n",
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"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-12248",
"created_at": "2022-09-04T14:38:12.622943Z",
"updated_at": "2022-09-04T14:38:12.622968Z",
"structure_string": "Ti2 Fe2 O6\n1.0\n4.542487 0.043857 3.126963\n1.666834 4.225846 3.126963\n0.063780 0.043857 5.514347\nTi Fe O\n2 2 6\ndirect\n0.647498 0.647501 0.647498 Ti\n0.352500 0.352502 0.352500 Ti\n0.851998 0.852001 0.851999 Fe\n0.148000 0.148001 0.148000 Fe\n0.062946 0.732690 0.444470 O\n0.732689 0.444471 0.062946 O\n0.444470 0.062948 0.732689 O\n0.937053 0.267312 0.555529 O\n0.555529 0.937054 0.267310 O\n0.267310 0.555531 0.937053 O\n",
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"volume": 104.22105799267861,
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"formula_full": "Ti2 Fe2 O6",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-44766",
"created_at": "2022-09-04T14:38:11.937974Z",
"updated_at": "2022-09-04T14:38:11.937993Z",
"structure_string": "Ti1 Fe1 O4\n1.0\n5.333030 0.183985 0.000000\n2.499426 4.714651 0.000000\n-3.916228 -2.449318 2.671903\nTi Fe O\n1 1 4\ndirect\n0.750000 0.249999 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.533887 0.033886 0.500000 O\n0.203141 0.203141 -0.000000 O\n0.966114 0.466112 0.500000 O\n0.796860 0.796858 -0.000000 O\n",
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"formula_full": "Ti1 Fe1 O4",
"formula_reduced": "TiFeO4",
"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-12642",
"created_at": "2022-09-04T14:37:18.217256Z",
"updated_at": "2022-09-04T14:37:18.217277Z",
"structure_string": "Ti2 Fe4 O10\n1.0\n3.737071 0.000000 0.000000\n-1.868535 4.928270 -0.000000\n0.000000 0.000000 10.060593\nTi Fe O\n2 4 10\ndirect\n0.181625 0.363249 0.750000 Ti\n0.818374 0.636751 0.250000 Ti\n0.138845 0.277689 0.438067 Fe\n0.861154 0.722311 0.561934 Fe\n0.861154 0.722311 0.938066 Fe\n0.138845 0.277689 0.061934 Fe\n0.310166 0.620333 0.578378 O\n0.689832 0.379667 0.421623 O\n0.689832 0.379667 0.078378 O\n0.310166 0.620333 0.921621 O\n0.047388 0.094776 0.619327 O\n0.952610 0.905224 0.380671 O\n0.746633 0.493268 0.750000 O\n0.253366 0.506732 0.250000 O\n0.952610 0.905224 0.119329 O\n0.047388 0.094776 0.880672 O\n",
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{
"id": "jvasp-116639",
"created_at": "2022-09-04T14:38:32.576111Z",
"updated_at": "2022-09-04T14:38:32.576138Z",
"structure_string": "Ti2 Fe4 O8\n1.0\n2.940350 -0.012933 0.009898\n-1.447515 4.805822 -0.005719\n-0.034932 0.001913 10.352539\nTi Fe O\n2 4 8\ndirect\n0.867098 0.733300 0.573129 Ti\n0.132891 0.266711 0.073131 Ti\n0.589720 0.180268 0.802450 Fe\n0.868642 0.738379 0.914177 Fe\n0.410257 0.819710 0.302438 Fe\n0.131408 0.261634 0.414175 Fe\n0.217653 0.436450 0.882767 O\n0.782363 0.563544 0.382764 O\n0.754770 0.510893 0.103506 O\n0.245220 0.489105 0.603505 O\n0.494828 0.988657 0.492624 O\n0.505171 0.011336 0.992637 O\n0.035113 0.070013 0.231354 O\n0.964876 0.929996 0.731347 O\n",
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{
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"structure_string": "Ti1 Fe3 O6\n1.0\n4.353595 0.080039 3.087593\n1.638488 4.034297 3.087593\n0.116568 0.080039 5.336050\nTi Fe O\n1 3 6\ndirect\n0.152047 0.152048 0.152047 Ti\n0.656586 0.656587 0.656585 Fe\n0.341014 0.341015 0.341014 Fe\n0.847333 0.847335 0.847333 Fe\n0.742459 0.064622 0.439292 O\n0.439292 0.742460 0.064621 O\n0.064622 0.439293 0.742458 O\n0.256561 0.929780 0.570304 O\n0.570305 0.256561 0.929779 O\n0.929778 0.570306 0.256560 O\n",
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"spacegroup": 146
},
{
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"created_at": "2022-09-04T14:37:32.553409Z",
"updated_at": "2022-09-04T14:37:32.553428Z",
"structure_string": "Ti2 Fe1 Ir1\n1.0\n-0.000000 3.048320 3.048320\n3.048320 -0.000000 3.048320\n3.048320 3.048320 0.000000\nTi Fe Ir\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.249999 0.249999 0.249999 Fe\n0.750000 0.750000 0.750000 Ir\n",
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},
{
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"structure_string": "Ti2 Fe2 H2\n1.0\n-2.899664 0.000000 0.000000\n0.000000 -0.000000 -4.265001\n0.000000 -4.552356 -0.000000\nTi Fe H\n2 2 2\ndirect\n0.499999 0.750000 0.253422 Ti\n0.499999 0.250000 0.746579 Ti\n0.000000 0.750000 0.696501 Fe\n0.000000 0.250000 0.303500 Fe\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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}
]
}