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{
"id": "jvasp-11013",
"created_at": "2022-09-04T14:37:18.425825Z",
"updated_at": "2022-09-04T14:37:18.425851Z",
"structure_string": "Ca2 Ti4 O10\n1.0\n3.632584 0.000000 0.000000\n0.000000 4.897615 0.000000\n0.000000 0.000000 11.653018\nCa Ti O\n2 4 10\ndirect\n0.000000 0.144200 0.000000 Ca\n0.500000 0.855801 0.500000 Ca\n0.500000 0.611495 0.847313 Ti\n0.000000 0.388506 0.652687 Ti\n0.000000 0.388506 0.347313 Ti\n0.500000 0.611495 0.152687 Ti\n0.000000 0.531437 0.500000 O\n0.500000 0.468564 0.000000 O\n0.000000 0.470922 0.826191 O\n0.500000 0.529079 0.673809 O\n0.000000 0.470922 0.173809 O\n0.500000 0.529079 0.326191 O\n0.500000 0.957932 0.123927 O\n0.000000 0.042069 0.376073 O\n0.000000 0.042069 0.623927 O\n0.500000 0.957932 0.876073 O\n",
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{
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"structure_string": "Ca2 Ti4 O10\n1.0\n3.787768 0.000000 -0.000000\n-1.893883 5.528900 -0.000000\n-0.000000 -0.000000 11.503322\nCa Ti O\n2 4 10\ndirect\n0.903331 0.806656 0.750000 Ca\n0.096672 0.193344 0.250000 Ca\n0.205531 0.411063 0.596940 Ti\n0.794471 0.588938 0.403059 Ti\n0.794471 0.588938 0.096941 Ti\n0.205531 0.411063 0.903059 Ti\n0.713970 0.427939 0.250000 O\n0.286032 0.572062 0.750000 O\n0.238409 0.476816 0.076028 O\n0.761595 0.523185 0.923971 O\n0.761595 0.523185 0.576028 O\n0.238409 0.476816 0.423971 O\n0.054173 0.108344 0.619485 O\n0.945829 0.891655 0.380515 O\n0.054173 0.108344 0.880515 O\n0.945829 0.891655 0.119486 O\n",
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{
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"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
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{
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"created_at": "2022-09-04T14:37:00.408804Z",
"updated_at": "2022-09-04T14:37:00.408838Z",
"structure_string": "Ca2 Ti2 Si4 O12\n1.0\n5.029304 -0.071578 0.959845\n1.073100 6.645075 0.771951\n-0.163521 0.195257 6.770496\nCa Ti Si O\n2 2 4 12\ndirect\n0.750000 0.301366 0.698635 Ca\n0.250001 0.698633 0.301368 Ca\n0.249999 0.070716 0.929286 Ti\n0.749999 0.929285 0.070715 Ti\n0.272637 0.195233 0.392709 Si\n0.227362 0.607292 0.804768 Si\n0.772637 0.392708 0.195234 Si\n0.727363 0.804767 0.607293 Si\n0.653179 0.966071 0.771148 O\n0.846821 0.228852 0.033929 O\n0.672249 0.623070 0.117513 O\n0.827749 0.882488 0.376930 O\n0.327750 0.376928 0.882488 O\n0.972274 0.618776 0.673956 O\n0.027725 0.381223 0.326046 O\n0.472275 0.673954 0.618779 O\n0.346820 0.033929 0.228853 O\n0.527725 0.326046 0.381223 O\n0.172250 0.117511 0.623072 O\n0.153180 0.771148 0.966072 O\n",
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{
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"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
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"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
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{
"id": "jvasp-117223",
"created_at": "2022-09-04T14:38:48.771121Z",
"updated_at": "2022-09-04T14:38:48.771148Z",
"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
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"formula_full": "Ca2 Ti2 Si1 Ge1 O10",
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{
"id": "jvasp-9476",
"created_at": "2022-09-04T14:38:30.441886Z",
"updated_at": "2022-09-04T14:38:30.441906Z",
"structure_string": "Ca2 Ti2 P2 O10\n1.0\n5.535560 -0.049955 0.007733\n-1.527625 5.326572 0.005198\n-1.616541 -2.132598 6.441040\nCa Ti P O\n2 2 2 10\ndirect\n0.336749 0.167788 0.757262 Ca\n0.669219 0.833352 0.259377 Ca\n0.002961 0.500567 0.508367 Ti\n0.002974 0.500538 0.008367 Ti\n0.682235 0.821873 0.758440 P\n0.323693 0.179237 0.258265 P\n0.671283 0.610038 0.872968 O\n0.894976 0.832974 0.644336 O\n0.334664 0.391072 0.143739 O\n0.110942 0.168148 0.372360 O\n0.593887 0.239892 0.422038 O\n0.264362 0.908759 0.095585 O\n0.412036 0.761237 0.594686 O\n0.741569 0.092336 0.921141 O\n0.922001 0.581170 0.258421 O\n0.083934 0.419935 0.758301 O\n",
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{
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"structure_string": "Ca2 Ti2 O6\n1.0\n4.667980 -0.000000 -2.694622\n-1.555487 4.401194 -2.694622\n0.042869 0.060619 5.464822\nCa Ti O\n2 2 6\ndirect\n0.249999 0.749999 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.810749 0.310749 0.000000 O\n0.689250 0.810748 -0.000000 O\n0.310749 0.189251 -0.000000 O\n0.189250 0.689250 -0.000000 O\n0.250000 0.250000 0.500000 O\n0.749999 0.749999 0.500000 O\n",
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"formula_full": "Ca2 Ti2 O6",
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{
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"structure_string": "Ca2 Ti2 O6\n1.0\n5.321744 0.000312 0.000646\n2.660701 4.608743 0.000036\n2.660250 1.536698 5.016743\nCa Ti O\n2 2 6\ndirect\n0.636866 0.636869 0.089394 Ca\n0.363133 0.363130 0.910607 Ca\n0.850836 0.850842 0.447478 Ti\n0.149163 0.149157 0.552523 Ti\n0.564927 0.973211 0.274501 O\n0.187366 0.564914 0.274502 O\n0.026762 0.812657 0.725520 O\n0.973237 0.187342 0.274481 O\n0.812633 0.435085 0.725499 O\n0.435072 0.026788 0.725500 O\n",
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{
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"structure_string": "Ca2 Ti2 F8\n1.0\n5.320383 0.000737 -0.002775\n-0.000735 5.320386 -0.005653\n-2.657064 -2.654774 5.301575\nCa Ti F\n2 2 8\ndirect\n0.250565 0.249645 0.498893 Ca\n0.750571 0.749641 0.498894 Ca\n0.500565 -0.000367 -0.001111 Ti\n0.000565 0.499628 -0.001106 Ti\n0.869729 0.868739 0.237166 F\n0.631431 0.630516 0.760646 F\n0.131453 0.130514 0.760652 F\n0.631429 0.130495 0.760601 F\n0.369693 0.368817 0.237172 F\n0.869660 0.368722 0.237124 F\n0.369714 0.868801 0.237141 F\n0.131422 0.630499 0.760620 F\n",
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"structure_string": "Ca2 Ti2 F10\n1.0\n5.303688 0.015861 1.921306\n1.149688 5.177604 1.921306\n-0.003196 -0.002573 7.718692\nCa Ti F\n2 2 10\ndirect\n0.456788 0.543212 0.750000 Ca\n0.543212 0.456788 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.204867 0.255004 0.879540 F\n0.744996 0.795132 0.620460 F\n0.795133 0.744995 0.120460 F\n0.255004 0.204867 0.379541 F\n0.093222 0.906778 0.750000 F\n0.906778 0.093222 0.250000 F\n0.286343 0.684835 0.469663 F\n0.315165 0.713657 0.030338 F\n0.713657 0.315165 0.530338 F\n0.684835 0.286343 0.969663 F\n",
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"formula_full": "Ca2 Ti2 F10",
"formula_reduced": "CaTiF5",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:37:28.338392Z",
"updated_at": "2022-09-04T14:37:28.338425Z",
"structure_string": "Ca2 Ti2 F10\n1.0\n5.303656 0.016153 1.920978\n1.149965 5.177509 1.920978\n-0.003666 -0.002951 7.718675\nCa Ti F\n2 2 10\ndirect\n0.456772 0.543228 0.750001 Ca\n0.543229 0.456771 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.204798 0.255058 0.879569 F\n0.744943 0.795201 0.620432 F\n0.795203 0.744942 0.120432 F\n0.255058 0.204799 0.379569 F\n0.093184 0.906816 0.750001 F\n0.906817 0.093183 0.250000 F\n0.286342 0.684824 0.469672 F\n0.315176 0.713658 0.030329 F\n0.713659 0.315175 0.530329 F\n0.684824 0.286342 0.969672 F\n",
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"formula_full": "Ca2 Ti2 F10",
"formula_reduced": "CaTiF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
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]
}