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"results": [
{
"id": "jvasp-112634",
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"structure_string": "Sr2 La2 Al6 O14\n1.0\n7.925481 -0.014855 0.000000\n-0.038241 7.925403 0.000000\n-0.000000 -0.000000 5.245732\nSr La Al O\n2 2 6 14\ndirect\n0.661025 0.661025 0.491524 Sr\n0.338975 0.338975 0.491524 Sr\n0.836354 0.163646 0.507964 La\n0.163646 0.836354 0.507964 La\n0.856912 0.856912 0.037804 Al\n0.643296 0.356704 0.962447 Al\n0.143088 0.143088 0.037804 Al\n0.356704 0.643296 0.962447 Al\n0.500000 0.000000 0.000116 Al\n0.000000 0.500000 0.000116 Al\n0.350387 0.649613 0.294148 O\n0.133241 0.133241 0.704731 O\n0.649613 0.350387 0.294148 O\n0.866759 0.866760 0.704731 O\n0.917875 0.665910 0.188086 O\n0.589733 0.162392 0.807768 O\n0.837609 0.410268 0.807768 O\n0.410267 0.837609 0.807768 O\n0.162391 0.589733 0.807768 O\n0.334090 0.082125 0.188086 O\n0.500000 0.500000 0.836311 O\n0.665910 0.917875 0.188086 O\n0.082125 0.334090 0.188086 O\n0.000000 0.000000 0.182799 O\n",
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{
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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"formula_full": "Sr2 Pr2 Al6 O14",
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{
"id": "jvasp-114891",
"created_at": "2022-09-04T14:38:42.313441Z",
"updated_at": "2022-09-04T14:38:42.313476Z",
"structure_string": "Al1 B1 O4\n1.0\n2.591312 -3.098207 0.000000\n2.591312 3.098207 0.000000\n0.000000 0.000000 3.052186\nAl B O\n1 1 4\ndirect\n0.000000 0.000000 0.019622 Al\n0.500000 0.500000 0.322370 B\n0.297792 0.702209 0.064438 O\n0.761421 0.761421 0.516614 O\n0.702209 0.297792 0.064438 O\n0.238580 0.238580 0.516614 O\n",
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"volume": 49.0084682197764,
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},
{
"id": "jvasp-116997",
"created_at": "2022-09-04T14:38:45.824200Z",
"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
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"formula_full": "Zr3 Ti2 Pb5 O15",
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{
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"created_at": "2022-09-04T14:38:49.643764Z",
"updated_at": "2022-09-04T14:38:49.643781Z",
"structure_string": "Hf1 Zr1 Nb2\n1.0\n3.012999 -0.004598 0.000000\n-1.145482 2.786764 0.000000\n0.000000 -0.000000 9.652958\nHf Zr Nb\n1 1 2\ndirect\n0.000000 0.000000 0.016598 Hf\n0.500000 0.499999 0.734917 Zr\n0.000000 0.000000 0.486010 Nb\n0.500000 0.499999 0.262476 Nb\n",
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},
{
"id": "jvasp-119137",
"created_at": "2022-09-04T14:38:50.250468Z",
"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
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],
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"volume": 334.9616218691755,
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"formula_full": "Sr2 Y2 Ga6 O14",
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{
"id": "jvasp-120327",
"created_at": "2022-09-04T14:38:51.716874Z",
"updated_at": "2022-09-04T14:38:51.716903Z",
"structure_string": "Mg2 C2\n1.0\n5.352307 -0.603819 2.148332\n2.687977 -5.229682 0.914215\n0.431923 -2.842863 -2.261235\nMg C\n2 2\ndirect\n0.961651 0.863668 0.060311 Mg\n0.466295 0.836304 0.582226 Mg\n0.577874 0.221590 0.087059 C\n0.343568 0.455206 0.086243 C\n",
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},
{
"id": "jvasp-111825",
"created_at": "2022-09-04T14:38:52.315353Z",
"updated_at": "2022-09-04T14:38:52.315383Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n7.781663 -0.007141 0.000000\n-0.076513 7.781290 0.000000\n0.000000 0.000000 5.111727\nCa Sm Al O\n2 2 6 14\ndirect\n0.659283 0.659283 0.483487 Ca\n0.340717 0.340717 0.483487 Ca\n0.837994 0.162006 0.510429 Sm\n0.162006 0.837994 0.510429 Sm\n0.500000 0.000000 0.003762 Al\n0.000000 0.500000 0.003762 Al\n0.854611 0.854611 0.041341 Al\n0.643400 0.356600 0.956817 Al\n0.145389 0.145389 0.041341 Al\n0.356600 0.643400 0.956817 Al\n0.912500 0.662417 0.202355 O\n0.595975 0.157575 0.799983 O\n0.087500 0.337583 0.202355 O\n0.404025 0.842425 0.799983 O\n0.157575 0.595975 0.799983 O\n0.337583 0.087500 0.202355 O\n0.647104 0.352896 0.297661 O\n0.662417 0.912500 0.202355 O\n0.352896 0.647104 0.297661 O\n0.135153 0.135153 0.699458 O\n0.500000 0.500000 0.813188 O\n0.864847 0.864847 0.699458 O\n0.842425 0.404025 0.799983 O\n0.000000 0.000000 0.191557 O\n",
"nsites": 24,
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"elements": [
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],
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{
"id": "jvasp-98066",
"created_at": "2022-09-04T14:35:44.875809Z",
"updated_at": "2022-09-04T14:35:44.875832Z",
"structure_string": "B20 Pb8 Cl4 O36\n1.0\n6.605529 0.000000 0.000000\n0.000000 11.403927 0.000000\n0.000000 0.000000 11.428218\nB Pb Cl O\n20 8 4 36\ndirect\n0.811208 0.272647 0.959309 B\n0.201935 0.324628 0.272711 B\n0.979895 0.498653 0.742228 B\n0.852474 0.694710 0.816928 B\n0.479895 -0.001347 0.757772 B\n0.201935 0.675372 0.727289 B\n0.311208 0.772647 0.540692 B\n0.036632 0.721597 0.213025 B\n0.701935 0.175372 0.772712 B\n0.979895 0.501348 0.257772 B\n0.352473 0.194710 0.683072 B\n0.479895 0.001347 0.242228 B\n0.036632 0.278403 0.786975 B\n0.852474 0.305290 0.183072 B\n0.311208 0.227353 0.459308 B\n0.701935 0.824628 0.227289 B\n0.811208 0.727353 0.040692 B\n0.536632 0.221597 0.286975 B\n0.352473 0.805290 0.316928 B\n0.536632 0.778403 0.713025 B\n0.832454 0.739435 0.478775 Pb\n0.000603 0.956863 0.746736 Pb\n0.000603 0.043137 0.253265 Pb\n0.832454 0.260565 0.521225 Pb\n0.332454 0.239435 0.021225 Pb\n0.500603 0.543137 0.246736 Pb\n0.332454 0.760565 0.978775 Pb\n0.500603 0.456863 0.753265 Pb\n0.119345 0.000000 0.000000 Cl\n0.873423 0.000000 0.500000 Cl\n0.373423 0.500000 0.000000 Cl\n0.619345 0.500000 0.500000 Cl\n0.159532 0.548165 0.707999 O\n0.328171 0.933609 0.289195 O\n0.571925 0.777716 0.321080 O\n0.071924 0.722284 0.821080 O\n0.502896 0.792709 0.582930 O\n0.328171 0.066392 0.710805 O\n0.159461 0.258687 0.381380 O\n0.944576 0.381464 0.724961 O\n0.659461 0.241313 0.881380 O\n0.002896 0.292709 0.917071 O\n0.944576 0.618536 0.275039 O\n0.918231 0.821677 0.258220 O\n0.418231 0.678323 0.758220 O\n0.571925 0.222284 0.678920 O\n0.418231 0.321677 0.241780 O\n0.002896 0.707291 0.082930 O\n0.444576 0.118536 0.224961 O\n0.254222 0.266276 0.774586 O\n0.254222 0.733724 0.225414 O\n0.444576 0.881465 0.775039 O\n0.659532 0.951836 0.207999 O\n0.918231 0.178323 0.741780 O\n0.071924 0.277716 0.178920 O\n0.754222 0.766276 0.725414 O\n0.659532 0.048164 0.792001 O\n0.828171 0.566392 0.789196 O\n0.751855 0.718843 0.927634 O\n0.502896 0.207291 0.417070 O\n0.251855 0.218843 0.572367 O\n0.828171 0.433608 0.210805 O\n0.659461 0.758688 0.118620 O\n0.159461 0.741313 0.618620 O\n0.754222 0.233724 0.274586 O\n0.251855 0.781157 0.427634 O\n0.751855 0.281157 0.072367 O\n0.159532 0.451836 0.292001 O\n",
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],
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"volume": 860.8758967310845,
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"formula_full": "B20 Pb8 Cl4 O36",
"formula_reduced": "B5Pb2ClO9",
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"spacegroup": 34
},
{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
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"volume": 212.1466772919938,
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"formula_full": "Li4 Mn4 O4 F8",
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{
"id": "jvasp-50374",
"created_at": "2022-09-04T14:36:35.516055Z",
"updated_at": "2022-09-04T14:36:35.516080Z",
"structure_string": "Li4 Ti2 Te2 O12\n1.0\n4.907401 0.000000 0.000000\n0.000000 5.099474 0.000000\n0.000000 0.000000 8.533210\nLi Ti Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.306591 Li\n0.500000 0.000000 0.173153 Li\n0.000000 0.500000 0.673153 Li\n0.500000 0.500000 0.806591 Li\n0.000000 0.000000 0.890801 Ti\n0.500000 0.500000 0.390801 Ti\n0.500000 0.000000 0.586840 Te\n0.000000 0.500000 0.086840 Te\n0.204586 0.179639 0.073732 O\n0.704586 0.320361 0.573732 O\n0.792605 0.323572 0.918448 O\n0.756866 0.348027 0.243858 O\n0.243134 0.651972 0.243858 O\n0.707395 0.823571 0.418448 O\n0.295414 0.679638 0.573732 O\n0.795414 0.820361 0.073732 O\n0.292605 0.176428 0.418448 O\n0.743134 0.848027 0.743858 O\n0.207395 0.676428 0.918448 O\n0.256866 0.151973 0.743858 O\n",
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{
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"created_at": "2022-09-04T14:37:02.011746Z",
"updated_at": "2022-09-04T14:37:02.011778Z",
"structure_string": "Li4 Te4 O12\n1.0\n5.108520 0.000000 0.000000\n0.000000 5.228869 0.000000\n0.000000 0.000000 9.224833\nLi Te O\n4 4 12\ndirect\n0.000000 0.000000 0.328203 Li\n0.500000 0.000000 0.150383 Li\n0.000000 0.500000 0.650383 Li\n0.500000 0.500000 0.828203 Li\n0.000000 0.000000 0.898028 Te\n0.500000 0.000000 0.591693 Te\n0.000000 0.500000 0.091693 Te\n0.500000 0.500000 0.398028 Te\n0.214663 0.185062 0.062204 O\n0.714663 0.314938 0.562204 O\n0.786444 0.341376 0.935471 O\n0.797482 0.315349 0.232901 O\n0.202518 0.684652 0.232901 O\n0.713556 0.841376 0.435471 O\n0.285337 0.685062 0.562204 O\n0.785337 0.814938 0.062204 O\n0.286444 0.158624 0.435471 O\n0.702518 0.815349 0.732900 O\n0.213556 0.658624 0.935471 O\n0.297482 0.184651 0.732900 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 4.920439082821118,
"density_atomic": 0.08116496831363923,
"volume": 246.4117268267218,
"volume_molar": 7.419630519325935,
"formula_full": "Li4 Te4 O12",
"formula_reduced": "LiTeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5916096533333333,
"spacegroup": 34
}
]
}