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{
"id": "jvasp-109137",
"created_at": "2022-09-04T14:38:03.323186Z",
"updated_at": "2022-09-04T14:38:03.323207Z",
"structure_string": "Ti2 C1\n1.0\n2.934872 -0.002004 4.189105\n1.319955 2.621297 4.189105\n-0.003255 -0.002004 5.114887\nTi C\n2 1\ndirect\n0.246353 0.246356 0.246356 Ti\n0.753641 0.753648 0.753648 Ti\n0.499997 0.500002 0.500002 C\n",
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{
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"structure_string": "Ti2 Br6\n1.0\n5.721277 0.040831 4.375675\n2.185106 5.287719 4.375676\n0.060583 0.040829 7.202490\nTi Br\n2 6\ndirect\n0.333368 0.333368 0.333368 Ti\n0.666633 0.666632 0.666632 Ti\n0.740778 0.421471 0.080647 Br\n0.919353 0.259223 0.578530 Br\n0.259223 0.578529 0.919353 Br\n0.421471 0.080647 0.740777 Br\n0.578530 0.919353 0.259223 Br\n0.080648 0.740777 0.421471 Br\n",
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{
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"structure_string": "Ti2 Br2 O2\n1.0\n3.380318 -0.000000 0.000000\n-0.000000 4.043537 0.000000\n0.000000 0.000000 7.993130\nTi Br O\n2 2 2\ndirect\n0.250000 0.750001 0.919294 Ti\n0.750000 0.250000 0.080706 Ti\n0.750000 0.750001 0.674405 Br\n0.250000 0.250000 0.325595 Br\n0.250000 0.250000 0.932104 O\n0.750000 0.750001 0.067896 O\n",
"nsites": 6,
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"formula_full": "Ti2 Br2 O2",
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"spacegroup": 59
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{
"id": "jvasp-3891",
"created_at": "2022-09-04T14:36:18.413528Z",
"updated_at": "2022-09-04T14:36:18.413548Z",
"structure_string": "Ti2 Br2 N2\n1.0\n3.373464 0.000000 0.000000\n0.000000 3.946651 0.000000\n0.000000 0.000000 8.355622\nTi Br N\n2 2 2\ndirect\n0.000000 0.500000 0.909698 Ti\n0.499999 0.000000 0.090301 Ti\n0.499999 0.500000 0.671756 Br\n0.000000 0.000000 0.328244 Br\n0.000000 0.000000 0.957898 N\n0.499999 0.500000 0.042102 N\n",
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"elements": [
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"density": 4.232563003609578,
"density_atomic": 0.05393462482205683,
"volume": 111.24579098854268,
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"formula_full": "Ti2 Br2 N2",
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"spacegroup": 59
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{
"id": "jvasp-11508",
"created_at": "2022-09-04T14:37:07.715536Z",
"updated_at": "2022-09-04T14:37:07.715563Z",
"structure_string": "Ti2 Bi4 O12\n1.0\n5.358142 -0.000000 0.000000\n0.000000 5.358142 -0.000000\n-0.000000 -0.000000 9.402891\nTi Bi O\n2 4 12\ndirect\n0.500000 0.500000 0.296801 Ti\n0.000000 0.000000 0.796806 Ti\n0.000000 0.500000 0.998754 Bi\n0.000000 0.500000 0.498749 Bi\n0.500000 0.000000 0.998754 Bi\n0.500000 0.000000 0.498749 Bi\n0.741272 0.741272 0.366379 O\n0.241271 0.758729 0.866391 O\n0.258727 0.741272 0.366379 O\n0.000000 0.000000 0.078027 O\n0.241271 0.241271 0.866391 O\n0.758729 0.241271 0.866391 O\n0.758729 0.758729 0.866391 O\n0.000000 0.000000 0.606375 O\n0.500000 0.500000 0.106372 O\n0.500000 0.500000 0.578020 O\n0.741272 0.258727 0.366379 O\n0.258727 0.258727 0.366379 O\n",
"nsites": 18,
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"elements": [
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"density": 6.911776646603542,
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"volume": 269.95404520767767,
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"formula_full": "Ti2 Bi4 O12",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-52543",
"created_at": "2022-09-04T14:38:13.403645Z",
"updated_at": "2022-09-04T14:38:13.403676Z",
"structure_string": "Ti2 Bi4 O10\n1.0\n0.000000 5.630243 0.000000\n-7.910049 2.815121 -0.000872\n-0.000652 0.000000 5.527545\nTi Bi O\n2 4 10\ndirect\n0.314167 0.996631 0.736213 Ti\n0.689201 0.996631 0.236213 Ti\n0.956745 0.657375 0.756199 Bi\n0.385880 0.657376 0.256199 Bi\n0.617496 0.335885 0.756200 Bi\n0.046619 0.335885 0.256200 Bi\n0.254165 0.805489 0.658882 O\n0.940344 0.805489 0.158882 O\n0.242995 0.491559 0.485196 O\n0.265446 0.491559 0.985195 O\n0.760374 0.501699 0.985198 O\n0.737927 0.501699 0.485199 O\n0.063022 0.187770 0.658882 O\n0.749208 0.187770 0.158883 O\n0.599350 0.996633 0.563417 O\n0.404017 0.996633 0.063417 O\n",
"nsites": 16,
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"volume": 246.17197255926735,
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"formula_full": "Ti2 Bi4 O10",
"formula_reduced": "TiBi2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 36
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{
"id": "jvasp-50044",
"created_at": "2022-09-04T14:37:37.300809Z",
"updated_at": "2022-09-04T14:37:37.300826Z",
"structure_string": "Ti2 Bi4 O10\n1.0\n0.000000 4.018153 0.000000\n-6.186986 2.009076 -0.000000\n-0.000000 0.000000 10.351985\nTi Bi O\n2 4 10\ndirect\n0.162400 0.675202 0.250000 Ti\n0.837600 0.324799 0.750000 Ti\n0.141779 0.716442 0.924425 Bi\n0.141779 0.716442 0.575576 Bi\n0.858221 0.283558 0.075576 Bi\n0.858221 0.283558 0.424424 Bi\n0.061292 0.877418 0.381473 O\n0.061292 0.877418 0.118527 O\n0.724721 0.550559 0.914369 O\n0.724721 0.550559 0.585632 O\n0.295536 0.408930 0.750000 O\n0.704464 0.591071 0.250000 O\n0.275279 0.449442 0.085632 O\n0.275279 0.449442 0.414369 O\n0.938708 0.122583 0.618527 O\n0.938708 0.122583 0.881474 O\n",
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"density": 7.043736818620169,
"density_atomic": 0.06217141414282991,
"volume": 257.3530009023487,
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"formula_full": "Ti2 Bi4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
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{
"id": "jvasp-15044",
"created_at": "2022-09-04T14:36:01.915665Z",
"updated_at": "2022-09-04T14:36:01.915691Z",
"structure_string": "Ti2 Be4\n1.0\n3.933225 -0.000000 2.270848\n1.311075 3.708280 2.270848\n0.000000 0.000000 4.541697\nTi Be\n2 4\ndirect\n0.875002 0.875000 0.875000 Ti\n0.125000 0.125000 0.125000 Ti\n0.500001 0.500000 0.500000 Be\n0.500001 0.500000 -0.000000 Be\n0.000001 0.500000 0.500000 Be\n0.500001 -0.000000 0.500000 Be\n",
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"volume": 66.2429197904463,
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"formula_full": "Ti2 Be4",
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"spacegroup": 227
},
{
"id": "jvasp-72092",
"created_at": "2022-09-04T14:35:45.480337Z",
"updated_at": "2022-09-04T14:35:45.480367Z",
"structure_string": "Ti2 Be1 Tl1\n1.0\n-1.976649 1.976649 4.165156\n1.976649 -1.976649 4.165156\n1.976649 1.976649 -4.165156\nTi Be Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Tl\n",
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{
"id": "jvasp-73945",
"created_at": "2022-09-04T14:35:55.599739Z",
"updated_at": "2022-09-04T14:35:55.599770Z",
"structure_string": "Ti2 Be1 Sn1\n1.0\n3.445358 0.000000 0.000000\n0.000000 3.445358 0.000000\n0.000000 -0.000000 5.686429\nTi Be Sn\n2 1 1\ndirect\n0.000000 0.000000 0.035988 Ti\n0.500000 0.500000 0.245232 Ti\n0.000000 0.000000 0.478912 Be\n0.500000 0.500000 0.739868 Sn\n",
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{
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"created_at": "2022-09-04T14:36:03.443197Z",
"updated_at": "2022-09-04T14:36:03.443224Z",
"structure_string": "Ti2 Be1 Sb1\n1.0\n3.502223 -0.000000 0.000000\n0.000000 3.502223 0.000000\n0.000000 0.000000 5.518696\nTi Be Sb\n2 1 1\ndirect\n0.000000 0.000000 0.023121 Ti\n0.500000 0.500000 0.251265 Ti\n0.000000 0.000000 0.477912 Be\n0.500000 0.500000 0.747703 Sb\n",
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{
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"created_at": "2022-09-04T14:36:16.524616Z",
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