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{
"id": "jvasp-116663",
"created_at": "2022-09-04T14:38:43.683175Z",
"updated_at": "2022-09-04T14:38:43.683184Z",
"structure_string": "Pr2 Mn3 Sb3 O14\n1.0\n6.334739 -0.026860 3.502028\n1.980434 6.017269 3.502028\n-0.016102 -0.011600 7.331903\nPr Mn Sb O\n2 3 3 14\ndirect\n0.500000 -0.000000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.434873 0.818775 0.416866 O\n0.829485 0.414446 0.825117 O\n0.414446 0.829485 0.825117 O\n0.818775 0.434873 0.416866 O\n0.825509 0.825509 0.447443 O\n0.412079 0.412079 0.848401 O\n0.181225 0.565127 0.583134 O\n0.170515 0.585554 0.174883 O\n0.585554 0.170515 0.174883 O\n0.897471 0.897472 0.855593 O\n0.174491 0.174491 0.552557 O\n0.587921 0.587921 0.151599 O\n0.565127 0.181225 0.583134 O\n0.102528 0.102528 0.144407 O\n",
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{
"id": "jvasp-44597",
"created_at": "2022-09-04T14:38:33.632146Z",
"updated_at": "2022-09-04T14:38:33.632182Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n6.101300 -0.222778 -0.102389\n0.149005 6.103547 -0.102389\n-3.195856 -3.006908 4.393192\nLi Mn Sn O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000001 0.500000 Mn\n-0.000000 -0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.242860 0.757081 0.020640 O\n0.264398 0.238254 0.501326 O\n0.242919 0.757141 0.479359 O\n0.761746 0.735602 -0.001327 O\n0.238255 0.264398 0.001326 O\n0.757081 0.242859 0.520640 O\n0.735602 0.761745 0.498673 O\n0.757140 0.242918 0.979359 O\n",
"nsites": 16,
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"formula_full": "Li4 Mn2 Sn2 O8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-21719",
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"updated_at": "2022-09-04T14:38:34.004344Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n4.867145 -0.000000 -2.799408\n-1.610119 4.593106 -2.799408\n-0.009283 -0.013091 5.614655\nSr Mg Re O\n2 1 1 6\ndirect\n0.250001 0.750001 0.500001 Sr\n0.750001 0.250000 0.500001 Sr\n0.500001 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Re\n0.756609 0.756609 0.000000 O\n0.243392 0.756609 0.000000 O\n0.756609 0.243392 0.000000 O\n0.243392 0.243392 0.000000 O\n0.243398 0.243398 0.486796 O\n0.756604 0.756603 0.513206 O\n",
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],
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"density_atomic": 0.07989732481809178,
"volume": 125.16063613854091,
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"formula_full": "Sr2 Mg1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-112069",
"created_at": "2022-09-04T14:38:43.692504Z",
"updated_at": "2022-09-04T14:38:43.692532Z",
"structure_string": "H12 C24 S2 O4\n1.0\n5.882047 -0.048570 -0.416230\n-0.832689 7.269382 -1.850950\n0.047842 -0.104795 10.111583\nH C S O\n12 24 2 4\ndirect\n0.307109 0.018716 0.760121 H\n0.144539 0.859270 0.523112 H\n0.682392 0.762307 0.841005 H\n0.682393 0.262307 0.841006 H\n0.520566 0.603140 0.603347 H\n0.520567 0.103140 0.603347 H\n0.144538 0.359270 0.523112 H\n0.354433 0.030927 0.172289 H\n0.164124 0.589561 0.401377 H\n0.164125 0.089561 0.401377 H\n0.307108 0.518716 0.760120 H\n0.354433 0.530928 0.172289 H\n0.690978 0.081572 0.639489 C\n0.690977 0.581571 0.639489 C\n0.010021 0.154013 0.815024 C\n0.010020 0.654013 0.815023 C\n0.820958 0.973164 0.546864 C\n0.135559 0.037266 0.724281 C\n0.135557 0.537265 0.724281 C\n0.043143 0.947833 0.591855 C\n0.043142 0.447833 0.591855 C\n0.783469 0.671476 0.773515 C\n0.820957 0.473164 0.546864 C\n0.783470 0.171477 0.773515 C\n0.144349 0.275046 0.941482 C\n0.720803 0.883697 0.402300 C\n0.186778 0.965901 0.183498 C\n0.186778 0.465902 0.183499 C\n0.720802 0.383697 0.402299 C\n0.083784 0.496039 0.306258 C\n0.052752 0.839793 0.074986 C\n0.083784 0.996039 0.306258 C\n0.870269 0.892225 0.293320 C\n0.870268 0.392226 0.293320 C\n0.144349 0.775045 0.941482 C\n0.052753 0.339793 0.074986 C\n0.793680 0.762379 0.125234 S\n0.793680 0.262379 0.125234 S\n0.349021 0.326392 0.933435 O\n0.521034 0.805200 0.377515 O\n0.521033 0.305200 0.377515 O\n0.349020 0.826391 0.933434 O\n",
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"formula_full": "H12 C24 S2 O4",
"formula_reduced": "H6C12SO2",
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},
{
"id": "jvasp-116682",
"created_at": "2022-09-04T14:38:44.229764Z",
"updated_at": "2022-09-04T14:38:44.229811Z",
"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.208672 0.000000 3.589653\n-4.142047 5.854628 0.000000\n0.006040 0.004273 7.153647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Lu\n0.249999 0.875000 0.375000 Lu\n0.749999 0.375000 0.375000 Lu\n0.749999 0.375000 0.875000 Bi\n0.749999 0.875000 0.375000 Ru\n0.249999 0.875000 0.875001 Ru\n0.249999 0.375000 0.875000 Ru\n0.749999 0.875000 0.875000 Ru\n0.423564 0.211782 0.781876 O\n-0.000554 0.788201 0.212352 O\n-0.000553 0.211245 0.212352 O\n0.576402 0.788201 0.212352 O\n0.493657 0.538217 0.968125 O\n0.493657 0.955440 0.968125 O\n0.923597 0.961799 0.537648 O\n0.500553 0.961799 0.537648 O\n0.500553 0.538754 0.537648 O\n0.006341 0.794559 0.781876 O\n0.013529 0.506764 0.479707 O\n0.486470 0.243235 0.270294 O\n0.076435 0.538217 0.968125 O\n0.006342 0.211782 0.781876 O\n",
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"elements": [
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],
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"density": 8.704978310188876,
"density_atomic": 0.08466723662657945,
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"formula_full": "Lu3 Bi1 Ru4 O14",
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{
"id": "jvasp-56706",
"created_at": "2022-09-04T14:38:33.629077Z",
"updated_at": "2022-09-04T14:38:33.629098Z",
"structure_string": "Tb2 Mo2 Cl2 O8\n1.0\n6.114687 0.002204 1.510404\n1.780334 5.849772 1.510404\n0.012631 0.009363 6.866626\nTb Mo Cl O\n2 2 2 8\ndirect\n0.221773 0.221772 0.890793 Tb\n0.778227 0.778227 0.109208 Tb\n0.362515 0.362514 0.269681 Mo\n0.637485 0.637484 0.730318 Mo\n0.009247 0.009247 0.238323 Cl\n0.990753 0.990752 0.761676 Cl\n0.294499 0.294498 0.535222 O\n0.509995 0.888366 0.846687 O\n0.705501 0.705500 0.464778 O\n0.458477 0.458477 0.797477 O\n0.111633 0.490004 0.153312 O\n0.888367 0.509994 0.846687 O\n0.490005 0.111633 0.153312 O\n0.541523 0.541522 0.202523 O\n",
"nsites": 14,
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"density_atomic": 0.05704596052248157,
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"spacegroup": 12
},
{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
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"formula_full": "Cd1 H12 C8 O4",
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"spacegroup": 2
},
{
"id": "jvasp-9293",
"created_at": "2022-09-04T14:38:34.773115Z",
"updated_at": "2022-09-04T14:38:34.773133Z",
"structure_string": "Ba1 Mg1 Sn4 O8\n1.0\n2.978548 -5.158995 0.000000\n2.978548 5.158995 0.000000\n-0.000000 -0.000000 6.934111\nBa Mg Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666668 0.708186 Sn\n0.666668 0.333333 0.708186 Sn\n0.333333 0.666668 0.291814 Sn\n0.666668 0.333333 0.291814 Sn\n0.287700 0.287700 0.693623 O\n0.712301 -0.000000 0.693623 O\n-0.000000 0.712301 0.693623 O\n0.712301 0.712301 0.306377 O\n-0.000000 0.287700 0.306377 O\n0.287700 -0.000000 0.306377 O\n0.333333 0.666668 0.000000 O\n0.666668 0.333333 0.000000 O\n",
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},
{
"id": "jvasp-111917",
"created_at": "2022-09-04T14:38:42.695738Z",
"updated_at": "2022-09-04T14:38:42.695774Z",
"structure_string": "Li4 Mn6 Cr2 O16\n1.0\n5.696187 0.000000 0.000000\n-2.848094 4.933042 -0.000000\n-0.000000 -0.000000 9.382724\nLi Mn Cr O\n4 6 2 16\ndirect\n0.333334 0.666667 0.897275 Li\n0.000000 0.000000 0.996610 Li\n0.000000 0.000000 0.496610 Li\n0.666668 0.333333 0.397275 Li\n0.830737 0.661473 0.714190 Mn\n0.338527 0.169263 0.714190 Mn\n0.830737 0.169263 0.714190 Mn\n0.169264 0.338527 0.214190 Mn\n0.169264 0.830736 0.214190 Mn\n0.661474 0.830736 0.214190 Mn\n0.333334 0.666667 0.486216 Cr\n0.666668 0.333333 0.986216 Cr\n0.324999 0.162499 0.099689 O\n0.837502 0.675001 0.099689 O\n0.666668 0.333333 0.606688 O\n0.517887 0.035772 0.837891 O\n0.517887 0.482114 0.837891 O\n0.675002 0.837501 0.599689 O\n0.482114 0.517886 0.337891 O\n0.035772 0.517886 0.337891 O\n0.162499 0.324999 0.599689 O\n0.000000 0.000000 0.811492 O\n0.000000 0.000000 0.311492 O\n0.333334 0.666667 0.106688 O\n0.964229 0.482114 0.837891 O\n0.162500 0.837501 0.599689 O\n0.482114 0.964228 0.337891 O\n0.837502 0.162499 0.099689 O\n",
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"elements": [
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],
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"density_atomic": 0.10620135028236649,
"volume": 263.65013180674293,
"volume_molar": 5.670493589759854,
"formula_full": "Li4 Mn6 Cr2 O16",
"formula_reduced": "Li2Mn3CrO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 186
},
{
"id": "jvasp-112216",
"created_at": "2022-09-04T14:38:43.801135Z",
"updated_at": "2022-09-04T14:38:43.801163Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
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],
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},
{
"id": "jvasp-112855",
"created_at": "2022-09-04T14:38:44.245526Z",
"updated_at": "2022-09-04T14:38:44.245564Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n6.313587 0.048413 0.720526\n0.552512 6.289551 0.720526\n0.001336 0.001233 5.038403\nLi Fe O F\n4 4 4 8\ndirect\n0.770894 0.597799 0.690593 Li\n0.597800 0.770893 0.190593 Li\n0.402201 0.229106 0.809408 Li\n0.229107 0.402200 0.309408 Li\n0.928910 0.071090 0.750000 Fe\n0.242023 0.757977 0.750000 Fe\n0.757978 0.242022 0.250001 Fe\n0.071091 0.928909 0.250001 Fe\n0.020542 0.190304 0.390356 O\n0.190304 0.020541 0.890356 O\n0.809696 0.979458 0.109645 O\n0.979459 0.809695 0.609645 O\n0.522814 0.715790 0.866385 F\n0.873376 0.350262 0.895592 F\n0.715791 0.522812 0.366385 F\n0.350263 0.873375 0.395592 F\n0.649738 0.126624 0.604408 F\n0.284210 0.477187 0.633616 F\n0.126625 0.649737 0.104409 F\n0.477187 0.284209 0.133616 F\n",
"nsites": 20,
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],
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{
"id": "jvasp-21116",
"created_at": "2022-09-04T14:38:34.730883Z",
"updated_at": "2022-09-04T14:38:34.730898Z",
"structure_string": "Be6 Al4 Si12 O36\n1.0\n4.651785 -8.057128 -0.000000\n4.651785 8.057128 0.000000\n0.000000 -0.000000 9.279567\nBe Al Si O\n6 4 12 36\ndirect\n0.500000 0.000000 0.750000 Be\n0.500001 0.500001 0.250000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.000000 0.250000 Be\n0.500001 0.500001 0.750000 Be\n0.000000 0.500000 0.750000 Be\n0.333333 0.666668 0.750000 Al\n0.666668 0.333333 0.750000 Al\n0.666668 0.333333 0.250000 Al\n0.333333 0.666668 0.250000 Al\n0.115796 0.727826 0.500000 Si\n0.612031 0.884206 0.500000 Si\n0.727826 0.612031 0.500000 Si\n0.272175 0.884205 0.000000 Si\n0.884206 0.612031 0.000000 Si\n0.272175 0.387970 0.500000 Si\n0.612031 0.727826 0.000000 Si\n0.115796 0.387970 0.000000 Si\n0.387970 0.115796 0.500000 Si\n0.884205 0.272175 0.500000 Si\n0.727826 0.115796 0.000000 Si\n0.387970 0.272175 0.000000 Si\n0.500785 0.646013 0.854389 O\n0.145228 0.499216 0.854389 O\n0.499216 0.145228 0.645612 O\n0.854773 0.353988 0.645612 O\n0.646013 0.145228 0.854389 O\n0.646013 0.500785 0.645612 O\n0.353988 0.499216 0.645612 O\n0.646013 0.145228 0.145612 O\n0.145228 0.646013 0.645612 O\n0.145228 0.499216 0.145612 O\n0.500785 0.646013 0.145612 O\n0.499216 0.353988 0.145612 O\n0.854773 0.500785 0.145612 O\n0.500785 0.854773 0.354389 O\n0.499216 0.353988 0.854389 O\n0.500785 0.854773 0.645612 O\n0.854773 0.500785 0.854389 O\n0.310604 0.236827 0.500000 O\n0.353988 0.499216 0.354389 O\n0.236828 0.926225 0.500000 O\n0.926225 0.689397 0.500000 O\n0.073776 0.310604 0.500000 O\n0.689397 0.763174 0.500000 O\n0.926225 0.236828 0.000000 O\n0.763173 0.073776 0.500000 O\n0.145228 0.646013 0.354389 O\n0.236827 0.310604 0.000000 O\n0.689397 0.926225 0.000000 O\n0.310604 0.073776 0.000000 O\n0.763174 0.689397 0.000000 O\n0.073776 0.763173 0.000000 O\n0.854773 0.353988 0.354389 O\n0.499216 0.145228 0.354389 O\n0.646013 0.500785 0.354389 O\n0.353988 0.854773 0.854389 O\n0.353988 0.854773 0.145612 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-O-Si",
"density": 2.5662645830223463,
"density_atomic": 0.0833816315880016,
"volume": 695.5968466362566,
"volume_molar": 7.222382970095983,
"formula_full": "Be6 Al4 Si12 O36",
"formula_reduced": "Be3Al2(SiO3)6",
"formula_anonymous": "A2B3C6D18",
"energy_above_hull": 3.045590637931034,
"spacegroup": 192
}
]
}