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{
"id": "jvasp-47562",
"created_at": "2022-09-04T14:36:38.206285Z",
"updated_at": "2022-09-04T14:36:38.206308Z",
"structure_string": "Li4 Mn2 Cr2 P4 O16\n1.0\n0.000000 4.736750 0.005428\n6.203159 0.000000 0.000000\n0.000000 -0.290851 -10.250670\nLi Mn Cr P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.031763 0.750000 0.283437 Mn\n0.968238 0.250000 0.716562 Mn\n0.558425 0.250000 0.214893 Cr\n0.441575 0.750000 0.785106 Cr\n0.423371 0.250000 0.910193 P\n0.906228 0.750000 0.595927 P\n0.093772 0.250000 0.404072 P\n0.576630 0.750000 0.089807 P\n0.284607 0.052338 0.839026 O\n0.284607 0.447662 0.839026 O\n0.778715 0.547284 0.662404 O\n0.778715 0.952716 0.662404 O\n0.233172 0.750000 0.603445 O\n0.215235 0.250000 0.546665 O\n0.784765 0.750000 0.453335 O\n0.252765 0.750000 0.090796 O\n0.221285 0.047284 0.337596 O\n0.221285 0.452716 0.337596 O\n0.715394 0.552338 0.160973 O\n0.715394 0.947662 0.160973 O\n0.747235 0.250000 0.909203 O\n0.307554 0.250000 0.051302 O\n0.766829 0.250000 0.396554 O\n0.692447 0.750000 0.948698 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:34.054468Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.258875 0.000000 -0.000000\n-1.629438 2.822126 -0.001738\n-0.000000 -0.020665 32.755204\nMo W Se S\n2 2 4 4\ndirect\n0.331900 0.663802 0.470041 Mo\n0.668099 0.336201 0.281417 Mo\n0.333011 0.666025 0.085396 W\n0.666988 0.333978 0.666062 W\n0.334077 0.668157 0.718147 Se\n0.665922 0.331846 0.033311 Se\n0.666881 0.333762 0.137544 Se\n0.333118 0.666240 0.613914 Se\n0.335042 0.670091 0.328587 S\n0.664956 0.329912 0.422871 S\n0.665437 0.330872 0.517233 S\n0.334562 0.669131 0.234225 S\n",
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{
"id": "jvasp-116821",
"created_at": "2022-09-04T14:38:45.891398Z",
"updated_at": "2022-09-04T14:38:45.891414Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
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{
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"structure_string": "As2 I6\n1.0\n6.310092 -0.097687 4.798134\n2.324383 5.867204 4.798132\n-0.146194 -0.097683 7.925780\nAs I\n2 6\ndirect\n0.173977 0.173977 0.173977 As\n0.826023 0.826023 0.826023 As\n0.420736 0.072042 0.756167 I\n0.756167 0.420735 0.072042 I\n0.072042 0.756167 0.420736 I\n0.579264 0.927957 0.243833 I\n0.243833 0.579264 0.927957 I\n0.927958 0.243833 0.579264 I\n",
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{
"id": "jvasp-57115",
"created_at": "2022-09-04T14:38:35.239136Z",
"updated_at": "2022-09-04T14:38:35.239162Z",
"structure_string": "Nd4 Zr4 O14\n1.0\n6.516747 0.000000 3.762446\n2.172248 6.144048 3.762446\n-0.000000 -0.000000 7.524890\nNd Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 -0.000000 0.000000 Zr\n0.882729 0.367272 0.367272 O\n0.875001 0.875000 0.875001 O\n0.117272 0.117272 0.632728 O\n0.125000 0.125000 0.125000 O\n0.632729 0.632728 0.117272 O\n0.632728 0.117272 0.632728 O\n0.367272 0.882728 0.882728 O\n0.882729 0.882728 0.367272 O\n0.117272 0.632728 0.117272 O\n0.882729 0.367272 0.882728 O\n0.367272 0.882728 0.367272 O\n0.117272 0.632728 0.632728 O\n0.632728 0.117272 0.117272 O\n0.367272 0.367272 0.882728 O\n",
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{
"id": "jvasp-88814",
"created_at": "2022-09-04T14:35:43.716498Z",
"updated_at": "2022-09-04T14:35:43.716534Z",
"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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{
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"structure_string": "Li8 V4 F16\n1.0\n5.973006 0.000000 0.000000\n0.000000 5.973006 0.000000\n0.000000 0.000000 8.446868\nLi V F\n8 4 16\ndirect\n0.250734 0.250734 0.375000 Li\n0.250734 0.749267 0.125000 Li\n0.284077 0.500000 0.750000 Li\n0.500000 0.284077 0.000000 Li\n0.500000 0.715924 0.500000 Li\n0.715924 0.500000 0.250000 Li\n0.749267 0.250734 0.625000 Li\n0.749267 0.749267 0.875000 Li\n0.731570 0.000000 0.250000 V\n0.268431 0.000000 0.750000 V\n0.000000 0.731570 0.500000 V\n0.000000 0.268431 0.000000 V\n0.747538 0.021014 0.003119 F\n0.747538 0.978987 0.496881 F\n0.744532 0.499708 0.011508 F\n0.744532 0.500293 0.488492 F\n0.500293 0.744532 0.261508 F\n0.500293 0.255469 0.238492 F\n0.499708 0.744532 0.738493 F\n0.021014 0.747538 0.746882 F\n0.255469 0.500293 0.511508 F\n0.255469 0.499708 0.988493 F\n0.252463 0.978987 0.503119 F\n0.252463 0.021014 0.996882 F\n0.978987 0.252463 0.246881 F\n0.021014 0.252463 0.753119 F\n0.499708 0.255469 0.761508 F\n0.978987 0.747538 0.253119 F\n",
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{
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"structure_string": "V6 P4 O16\n1.0\n4.795312 -0.001271 0.001133\n0.002797 10.469248 -0.232397\n-0.001441 -0.054672 6.004214\nV P O\n6 4 16\ndirect\n0.989330 0.274638 0.245699 V\n0.010670 0.725364 0.754303 V\n0.489329 0.225364 0.754309 V\n0.500001 0.500002 0.500003 V\n0.000000 -0.000000 0.499997 V\n0.510672 0.774635 0.245686 V\n0.924946 0.404637 0.751680 P\n0.575053 0.904634 0.751667 P\n0.075057 0.595365 0.248322 P\n0.424946 0.095366 0.248327 P\n0.755852 0.602119 0.268891 O\n0.267957 0.161882 0.459475 O\n0.232046 0.661884 0.459470 O\n0.244150 0.397881 0.731107 O\n0.255848 0.897880 0.731097 O\n0.744149 0.102123 0.268893 O\n0.686174 0.043663 0.744932 O\n0.694135 0.829356 0.947565 O\n0.186178 0.456336 0.255068 O\n0.313835 0.956337 0.255067 O\n0.805857 0.329362 0.947582 O\n0.732043 0.838117 0.540519 O\n0.305854 0.170640 0.052429 O\n0.194144 0.670639 0.052420 O\n0.813827 0.543665 0.744937 O\n0.767954 0.338118 0.540531 O\n",
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{
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"created_at": "2022-09-04T14:38:34.896748Z",
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"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
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{
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"created_at": "2022-09-04T14:38:48.842481Z",
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"structure_string": "K2 Sc1 Hg1 Cl6\n1.0\n6.517481 -0.000000 3.762869\n2.172494 6.144740 3.762869\n-0.000000 -0.000000 7.525739\nK Sc Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.767142 0.232858 0.232858 Cl\n0.232858 0.232858 0.767143 Cl\n0.232857 0.767142 0.767143 Cl\n0.232857 0.767142 0.232858 Cl\n0.767142 0.232858 0.767143 Cl\n0.767142 0.767142 0.232858 Cl\n",
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"created_at": "2022-09-04T14:35:49.878879Z",
"updated_at": "2022-09-04T14:35:49.878911Z",
"structure_string": "Al8 Si4 O20\n1.0\n-5.622504 0.001797 0.005259\n1.387575 7.048319 0.000555\n-0.006300 -2.224932 -7.606578\nAl Si O\n8 4 20\ndirect\n0.041891 0.174821 0.795993 Al\n0.958110 0.825180 0.204008 Al\n0.549753 0.203377 0.801419 Al\n0.450247 0.796624 0.198582 Al\n0.859856 0.400557 0.113799 Al\n0.140144 0.599445 0.886202 Al\n0.335399 0.388159 0.582786 Al\n0.664601 0.611842 0.417215 Al\n0.206710 0.796427 0.564845 Si\n0.793290 0.203574 0.435156 Si\n0.310995 0.208894 0.168173 Si\n0.689005 0.791107 0.831828 Si\n0.371620 0.390878 0.353356 O\n0.138969 0.621342 0.130722 O\n0.861031 0.378660 0.869278 O\n0.929033 0.782502 0.945650 O\n0.070968 0.217499 0.054351 O\n0.435738 0.783364 0.435179 O\n0.564263 0.216637 0.564822 O\n0.628381 0.609124 0.646645 O\n0.166818 0.608153 0.652318 O\n0.744248 0.001167 0.774949 O\n0.454134 0.774912 0.954704 O\n0.545866 0.225089 0.045297 O\n0.965491 0.791519 0.446354 O\n0.034510 0.208482 0.553647 O\n0.319122 0.377630 0.815064 O\n0.255753 0.998834 0.225052 O\n0.256144 0.001865 0.731348 O\n0.743857 0.998136 0.268652 O\n0.833183 0.391848 0.347682 O\n0.680879 0.622371 0.184937 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.5706505999454135,
"density_atomic": 0.1061575929272851,
"volume": 301.4386358771254,
"volume_molar": 5.67283092423261,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.3056227125,
"spacegroup": 2
}
]
}