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{
"id": "jvasp-57826",
"created_at": "2022-09-04T14:37:08.744040Z",
"updated_at": "2022-09-04T14:37:08.744062Z",
"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
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{
"id": "jvasp-29523",
"created_at": "2022-09-04T14:37:08.881174Z",
"updated_at": "2022-09-04T14:37:08.881187Z",
"structure_string": "Bi4 Te4 W2 O20\n1.0\n5.632874 0.000000 -0.000000\n-2.816437 6.283831 -0.085120\n-0.000000 0.026467 12.306690\nBi Te W O\n4 4 2 20\ndirect\n0.154925 0.813916 0.452623 Bi\n0.658991 0.813916 0.952623 Bi\n0.341008 0.186084 0.047376 Bi\n0.845074 0.186084 0.547377 Bi\n0.459913 0.389916 0.357160 Te\n0.540086 0.610084 0.642840 Te\n0.930002 0.389916 0.857160 Te\n0.069997 0.610084 0.142840 Te\n0.810861 0.000000 0.250000 W\n0.189139 0.000000 0.750000 W\n0.501822 0.221545 0.738281 O\n0.906486 0.006310 0.399074 O\n0.772985 0.559174 0.049318 O\n0.280275 0.778455 0.761719 O\n0.985178 0.763067 0.256594 O\n0.227014 0.440826 0.950682 O\n0.684337 0.155269 0.938369 O\n0.498177 0.778455 0.261719 O\n0.014821 0.236933 0.743406 O\n0.213809 0.440826 0.450682 O\n0.093513 0.993690 0.600926 O\n0.099823 0.006310 0.899074 O\n0.777887 0.763067 0.756594 O\n0.470931 0.155269 0.438369 O\n0.222112 0.236933 0.243406 O\n0.900176 0.993690 0.100926 O\n0.529068 0.844732 0.561631 O\n0.315662 0.844731 0.061631 O\n0.786190 0.559175 0.549318 O\n0.719724 0.221545 0.238281 O\n",
"nsites": 30,
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],
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"density_atomic": 0.06886726073157774,
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"formula_full": "Bi4 Te4 W2 O20",
"formula_reduced": "Bi2Te2WO10",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 15
},
{
"id": "jvasp-12193",
"created_at": "2022-09-04T14:37:10.448202Z",
"updated_at": "2022-09-04T14:37:10.448226Z",
"structure_string": "Sn2 F8\n1.0\n5.074319 -0.002322 -2.346086\n-1.437427 3.915101 -3.113842\n0.346627 -0.676801 7.419598\nSn F\n2 8\ndirect\n0.942796 0.499249 -0.001264 Sn\n0.554118 -0.000734 -0.001274 Sn\n0.955813 0.384844 0.219027 F\n0.541107 0.113631 0.778419 F\n0.214576 0.574106 0.738269 F\n0.021643 0.074130 0.738302 F\n0.282321 0.924472 0.259278 F\n0.475374 0.424451 0.259258 F\n0.761577 0.884759 0.218968 F\n0.735325 0.613734 0.778487 F\n",
"nsites": 10,
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"elements": [
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"density": 4.699776497065509,
"density_atomic": 0.07268153684626709,
"volume": 137.58652381211445,
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"formula_full": "Sn2 F8",
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"spacegroup": 15
},
{
"id": "jvasp-50894",
"created_at": "2022-09-04T14:37:08.983032Z",
"updated_at": "2022-09-04T14:37:08.983053Z",
"structure_string": "Ho4 Ti2 O10\n1.0\n5.866088 2.620344 -0.056044\n-5.866088 2.620344 0.056044\n-2.982340 0.000000 6.825743\nHo Ti O\n4 2 10\ndirect\n0.339139 0.623508 0.733832 Ho\n0.376491 0.660859 0.233832 Ho\n0.623508 0.339139 0.766168 Ho\n0.660859 0.376491 0.266168 Ho\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.009347 0.673189 0.636727 O\n0.326809 0.990651 0.136727 O\n0.609841 0.759468 0.537091 O\n0.162460 0.162460 0.750000 O\n0.759468 0.609841 0.962908 O\n0.240531 0.390157 0.037091 O\n0.837539 0.837539 0.250000 O\n0.390157 0.240531 0.462908 O\n0.673189 0.009347 0.863272 O\n0.990651 0.326810 0.363272 O\n",
"nsites": 16,
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"formula_full": "Ho4 Ti2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-21353",
"created_at": "2022-09-04T14:37:09.067486Z",
"updated_at": "2022-09-04T14:37:09.067505Z",
"structure_string": "Mg2 Fe2 Si4 O12\n1.0\n4.896522 -0.148769 0.849474\n0.979578 6.425005 0.551901\n-0.250319 0.010258 6.517829\nMg Fe Si O\n2 2 4 12\ndirect\n0.750000 0.273908 0.726092 Mg\n0.250001 0.726093 0.273908 Mg\n0.249999 0.081508 0.918493 Fe\n0.749999 0.918494 0.081506 Fe\n0.285621 0.208848 0.396038 Si\n0.214378 0.603963 0.791152 Si\n0.785621 0.396038 0.208848 Si\n0.714378 0.791153 0.603961 Si\n0.650430 0.969797 0.772107 O\n0.849569 0.227891 0.030203 O\n0.629406 0.619009 0.146284 O\n0.870593 0.853717 0.380991 O\n0.370593 0.380991 0.853716 O\n-0.086558 0.584875 0.703620 O\n0.086557 0.415126 0.296380 O\n0.413443 0.703621 0.584875 O\n0.349568 0.030204 0.227892 O\n0.586558 0.296381 0.415124 O\n0.129407 0.146283 0.619008 O\n0.150431 0.772109 0.969796 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 207.36948851834796,
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"formula_full": "Mg2 Fe2 Si4 O12",
"formula_reduced": "MgFe(SiO3)2",
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"spacegroup": 15
},
{
"id": "jvasp-27783",
"created_at": "2022-09-04T14:37:09.532259Z",
"updated_at": "2022-09-04T14:37:09.532285Z",
"structure_string": "Na2 Cu6 F14\n1.0\n6.276287 0.018429 3.063452\n1.866530 6.014529 3.343231\n0.035894 0.037575 7.129726\nNa Cu F\n2 6 14\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.500001 Na\n-0.000000 -0.000000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.820985 0.972505 0.367672 F\n0.679016 0.632328 0.027495 F\n0.500152 0.885392 0.303371 F\n0.250000 0.889929 0.110071 F\n0.000151 0.303371 0.885393 F\n0.320984 0.367672 0.972506 F\n0.179015 0.027495 0.632328 F\n0.604295 0.625426 0.686694 F\n0.895705 0.313306 0.374573 F\n0.395705 0.374573 0.313306 F\n0.104295 0.686694 0.625427 F\n0.750000 0.110071 0.889929 F\n0.499848 0.114607 0.696629 F\n0.999849 0.696629 0.114607 F\n",
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"elements": [
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],
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"density": 4.300734986300647,
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"volume": 267.6614083173107,
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"formula_full": "Na2 Cu6 F14",
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"spacegroup": 15
},
{
"id": "jvasp-21346",
"created_at": "2022-09-04T14:37:09.570254Z",
"updated_at": "2022-09-04T14:37:09.570275Z",
"structure_string": "Mg2 Mn2 Si4 O12\n1.0\n5.244419 0.116516 1.206436\n1.449151 6.608522 0.524786\n0.159013 -0.120432 6.782936\nMg Mn Si O\n2 2 4 12\ndirect\n0.750000 0.240039 0.759962 Mg\n0.250001 0.759961 0.240040 Mg\n0.249998 0.105754 0.894248 Mn\n0.749999 0.894249 0.105754 Mn\n0.230877 0.213803 0.386834 Si\n0.269121 0.613166 0.786198 Si\n0.730877 0.386834 0.213803 Si\n0.769122 0.786198 0.613167 Si\n0.658702 0.968606 0.783219 O\n0.841298 0.216782 0.031395 O\n0.623399 0.617895 0.141800 O\n0.876600 0.858202 0.382107 O\n0.376599 0.382105 0.858201 O\n0.026440 0.622100 0.672804 O\n0.973558 0.377901 0.327197 O\n0.526441 0.672804 0.622102 O\n0.341297 0.031395 0.216783 O\n0.473559 0.327198 0.377900 O\n0.123400 0.141799 0.617895 O\n0.158702 0.783218 0.968607 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08591080337114335,
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"formula_full": "Mg2 Mn2 Si4 O12",
"formula_reduced": "MgMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-21351",
"created_at": "2022-09-04T14:37:09.946127Z",
"updated_at": "2022-09-04T14:37:09.946149Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.239972 0.149838 1.241348\n1.512562 6.649679 0.467137\n0.200862 -0.191731 6.829875\nMn Zn Si O\n2 2 4 12\ndirect\n0.250000 0.106587 0.893408 Mn\n0.749999 0.893410 0.106586 Mn\n0.749995 0.235550 0.764449 Zn\n0.249996 0.764449 0.235551 Zn\n0.223683 0.221428 0.387519 Si\n0.276317 0.612481 0.778575 Si\n0.723683 0.387519 0.221428 Si\n0.776318 0.778575 0.612481 Si\n0.657360 0.959895 0.787653 O\n0.842639 0.212350 0.040102 O\n0.618750 0.617215 0.146303 O\n0.881242 0.853706 0.382788 O\n0.381242 0.382787 0.853704 O\n0.033403 0.617588 0.670567 O\n0.966602 0.382418 0.329428 O\n0.533404 0.670567 0.617589 O\n0.342638 0.040102 0.212350 O\n0.466603 0.329428 0.382417 O\n0.118751 0.146302 0.617214 O\n0.157361 0.787654 0.959894 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08514315887595594,
"volume": 234.89849641517017,
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"formula_full": "Mn2 Zn2 Si4 O12",
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},
{
"id": "jvasp-21298",
"created_at": "2022-09-04T14:37:09.826608Z",
"updated_at": "2022-09-04T14:37:09.826638Z",
"structure_string": "Mg2 Cu2 Si4 O12\n1.0\n4.892551 -0.062736 0.941303\n1.117739 6.475143 0.445829\n-0.147416 -0.123985 6.583770\nMg Cu Si O\n2 2 4 12\ndirect\n0.750001 0.267663 0.732354 Mg\n0.249999 0.732337 0.267647 Mg\n0.249996 0.099117 0.900876 Cu\n0.750001 0.900885 0.099124 Cu\n0.296873 0.208788 0.387968 Si\n0.203115 0.612037 0.791207 Si\n0.796883 0.387963 0.208793 Si\n0.703126 0.791212 0.612032 Si\n0.630516 0.976556 0.781863 O\n0.869474 0.218120 0.023457 O\n0.631535 0.606809 0.149579 O\n0.868487 0.850409 0.393202 O\n0.368464 0.393189 0.850421 O\n-0.092725 0.590569 0.708169 O\n0.092723 0.409431 0.291832 O\n0.407282 0.708158 0.590576 O\n0.369482 0.023443 0.218137 O\n0.592718 0.291843 0.409424 O\n0.131513 0.149590 0.606798 O\n0.130527 0.781880 0.976543 O\n",
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],
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"formula_full": "Mg2 Cu2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-50845",
"created_at": "2022-09-04T14:37:09.844294Z",
"updated_at": "2022-09-04T14:37:09.844325Z",
"structure_string": "Li4 Ti4 S10\n1.0\n5.204425 3.093306 -0.440580\n-5.204425 3.093306 0.440580\n-4.072846 0.000000 11.171402\nLi Ti S\n4 4 10\ndirect\n0.172933 0.558449 0.675978 Li\n0.441553 0.827068 0.175979 Li\n0.558448 0.172933 0.824021 Li\n0.827068 0.441553 0.324021 Li\n0.750416 0.924378 0.558539 Ti\n0.924377 0.750416 0.941461 Ti\n0.075624 0.249585 0.058539 Ti\n0.249585 0.075624 0.441461 Ti\n0.984505 0.811850 0.139710 S\n0.362891 0.362891 0.250000 S\n0.811850 0.984505 0.360290 S\n0.188151 0.015497 0.639710 S\n0.288924 0.715303 0.959355 S\n0.015496 0.188151 0.860290 S\n0.284698 0.711077 0.459355 S\n0.715303 0.288925 0.540645 S\n0.637110 0.637111 0.750000 S\n0.711076 0.284698 0.040645 S\n",
"nsites": 18,
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"density_atomic": 0.05163618523596219,
"volume": 348.5927536618999,
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"formula_full": "Li4 Ti4 S10",
"formula_reduced": "Li2Ti2S5",
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"spacegroup": 15
},
{
"id": "jvasp-22663",
"created_at": "2022-09-04T14:37:09.865616Z",
"updated_at": "2022-09-04T14:37:09.865652Z",
"structure_string": "Fe4 P16\n1.0\n5.093430 0.000000 0.104248\n2.546715 5.230942 0.052125\n0.006318 0.000000 11.157040\nFe P\n4 16\ndirect\n0.923605 0.152791 0.750000 Fe\n0.076397 0.847209 0.250000 Fe\n0.000001 0.500000 0.500000 Fe\n0.500001 0.500000 -0.000000 Fe\n0.866910 0.187000 0.549908 P\n0.933104 0.535567 0.293046 P\n0.227307 0.143444 0.216232 P\n0.336144 0.207128 0.024000 P\n0.370753 0.856555 0.716232 P\n0.468672 0.464432 0.793046 P\n0.946092 0.187000 0.950092 P\n0.629249 0.143444 0.283768 P\n0.066898 0.464432 0.706954 P\n0.543272 0.792872 0.524000 P\n0.053909 0.813000 0.049908 P\n0.133092 0.813000 0.450092 P\n0.663858 0.792872 0.976000 P\n0.456729 0.207128 0.476000 P\n0.772694 0.856555 0.783768 P\n0.531330 0.535567 0.206954 P\n",
"nsites": 20,
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"elements": [
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"density": 4.016240756151564,
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"volume": 297.25844605247636,
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"formula_full": "Fe4 P16",
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"spacegroup": 15
},
{
"id": "jvasp-11659",
"created_at": "2022-09-04T14:37:10.682452Z",
"updated_at": "2022-09-04T14:37:10.682486Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.725752 0.037179 -0.077782\n-0.067912 5.726232 0.026907\n-2.884436 -2.787234 4.473461\nMg Mn O\n2 4 8\ndirect\n-0.000004 0.000001 0.000002 Mg\n-0.000004 0.500002 0.500003 Mg\n0.499999 -0.000002 0.000004 Mn\n0.499999 0.000000 0.500002 Mn\n-0.000007 -0.000001 0.500001 Mn\n0.499999 0.500003 0.000005 Mn\n0.759227 0.781081 0.058451 O\n0.253992 0.737684 0.970440 O\n0.722627 0.200782 0.441563 O\n0.232744 0.216435 0.470432 O\n0.277367 0.799220 0.558443 O\n0.746003 0.262318 0.029568 O\n0.767250 0.783570 0.529576 O\n0.240766 0.218921 0.941557 O\n",
"nsites": 14,
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],
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"density": 4.513876991501531,
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"volume": 145.80966983911622,
"volume_molar": 6.272045399573461,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.520073933251231,
"spacegroup": 15
}
]
}