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{
"id": "jvasp-42268",
"created_at": "2022-09-04T14:36:18.426890Z",
"updated_at": "2022-09-04T14:36:18.426904Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.778685 0.000000 0.000000\n0.000000 6.201839 0.000000\n0.000000 0.000000 9.991484\nLi Mn Si O\n4 4 4 16\ndirect\n0.056126 0.006586 0.219081 Li\n0.443873 0.006586 0.719081 Li\n0.556126 0.506586 0.280919 Li\n0.943873 0.506586 0.780919 Li\n0.000002 0.256522 0.499996 Mn\n0.499997 0.256522 -0.000004 Mn\n0.500002 0.756522 0.000004 Mn\n-0.000002 0.756522 0.500004 Mn\n0.906305 0.006521 0.905884 Si\n0.593694 0.006521 0.405884 Si\n0.406305 0.506521 0.594115 Si\n0.093694 0.506521 0.094116 Si\n0.754978 0.229428 0.850288 O\n0.742905 0.506520 0.594594 O\n0.757094 0.506520 0.094594 O\n0.745021 0.229428 0.350288 O\n0.745004 0.783600 0.350304 O\n0.759655 0.006526 0.558870 O\n0.240344 0.506526 0.441129 O\n0.245004 0.283599 0.149696 O\n0.254978 0.729428 0.649711 O\n0.242905 0.006519 0.905406 O\n0.257094 0.006519 0.405406 O\n0.245021 0.729428 0.149712 O\n0.754995 0.783600 0.850304 O\n0.259655 0.506526 0.941129 O\n0.254995 0.283599 0.649696 O\n0.740344 0.006526 0.058871 O\n",
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{
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.232058 0.000000 0.000000\n-0.000000 4.555303 0.000000\n0.000000 0.000000 15.005805\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249494 Li\n0.000000 0.750000 0.750507 Li\n0.500000 0.750000 0.250507 Li\n0.500000 0.250000 0.749494 Li\n0.000000 0.750000 0.075933 Cu\n0.000000 0.250000 0.924068 Cu\n0.500000 0.250000 0.424067 Cu\n0.500000 0.750000 0.575933 Cu\n0.500000 0.250000 0.114791 P\n0.500000 0.750000 0.885209 P\n0.000000 0.250000 0.614791 P\n0.000000 0.750000 0.385209 P\n0.268901 0.572842 0.944165 O\n0.268901 0.072842 0.055836 O\n0.231100 0.572842 0.444165 O\n0.231100 0.072842 0.555836 O\n0.304117 0.964956 0.825946 O\n0.304117 0.464957 0.174055 O\n0.695884 0.535043 0.825946 O\n0.804117 0.035043 0.674055 O\n0.768901 0.427158 0.555836 O\n0.768901 0.927157 0.444165 O\n0.731100 0.927157 0.944165 O\n0.731100 0.427158 0.055836 O\n0.195884 0.964956 0.325945 O\n0.804117 0.535043 0.325945 O\n0.695884 0.035043 0.174055 O\n0.195884 0.464957 0.674055 O\n",
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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{
"id": "jvasp-95373",
"created_at": "2022-09-04T14:36:09.018010Z",
"updated_at": "2022-09-04T14:36:09.018038Z",
"structure_string": "Sr4 Y8 S16\n1.0\n3.987291 0.000000 0.000000\n-0.000000 11.978445 0.000000\n0.000000 0.000000 14.332949\nSr Y S\n4 8 16\ndirect\n0.750000 0.742659 0.838059 Sr\n0.250000 0.257341 0.161941 Sr\n0.750000 0.242659 0.661941 Sr\n0.250000 0.757341 0.338059 Sr\n0.750000 0.580628 0.100815 Y\n0.750000 0.080628 0.399185 Y\n0.250000 0.919372 0.600815 Y\n0.750000 0.068898 0.890245 Y\n0.250000 0.931103 0.109756 Y\n0.750000 0.568898 0.609756 Y\n0.250000 0.431102 0.390244 Y\n0.250000 0.419372 0.899185 Y\n0.250000 0.521836 0.216074 S\n0.750000 0.478164 0.783926 S\n0.250000 0.631259 0.973307 S\n0.250000 0.914075 0.920988 S\n0.750000 0.085925 0.079012 S\n0.250000 0.414075 0.579012 S\n0.750000 0.585925 0.420988 S\n0.250000 0.207914 0.824743 S\n0.750000 0.792086 0.175257 S\n0.250000 0.707915 0.675257 S\n0.750000 0.292086 0.324743 S\n0.750000 0.868741 0.473307 S\n0.250000 0.131259 0.526693 S\n0.750000 0.368741 0.026693 S\n0.750000 0.978164 0.716074 S\n0.250000 0.021836 0.283926 S\n",
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{
"id": "jvasp-97001",
"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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"formula_full": "Ca4 Al4 B4 O16",
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{
"id": "jvasp-96885",
"created_at": "2022-09-04T14:36:18.548670Z",
"updated_at": "2022-09-04T14:36:18.548696Z",
"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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{
"id": "jvasp-47626",
"created_at": "2022-09-04T14:36:36.357730Z",
"updated_at": "2022-09-04T14:36:36.357762Z",
"structure_string": "Li4 Nb2 Co6 O16\n1.0\n5.758586 0.000112 -0.000151\n-2.879197 4.986915 0.000303\n0.000194 -0.000339 9.345869\nLi Nb Co O\n4 2 6 16\ndirect\n0.333302 0.666666 0.896365 Li\n0.999857 0.999945 0.996939 Li\n0.000142 0.000087 0.496939 Li\n0.666697 0.333363 0.396365 Li\n0.333433 0.666729 0.495433 Nb\n0.666567 0.333296 0.995433 Nb\n0.831211 0.168905 0.715370 Co\n0.831211 0.662327 0.715370 Co\n0.337795 0.168908 0.715370 Co\n0.168789 0.337693 0.215370 Co\n0.168788 0.831116 0.215370 Co\n0.662204 0.831114 0.215370 Co\n0.325898 0.162957 0.099472 O\n0.836927 0.673953 0.099505 O\n0.666734 0.333379 0.611919 O\n0.517762 0.035413 0.833266 O\n0.517759 0.482367 0.833267 O\n0.674102 0.837061 0.599472 O\n0.482237 0.517652 0.333266 O\n0.035397 0.517704 0.333294 O\n0.163079 0.326072 0.599509 O\n0.000081 0.000049 0.808840 O\n-0.000082 -0.000033 0.308840 O\n0.333266 0.666646 0.111918 O\n0.964603 0.482306 0.833294 O\n0.163073 0.837027 0.599505 O\n0.482240 0.964608 0.333267 O\n0.836921 0.162992 0.099509 O\n",
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"formula_full": "Li4 Nb2 Co6 O16",
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{
"id": "jvasp-63762",
"created_at": "2022-09-04T14:36:17.501124Z",
"updated_at": "2022-09-04T14:36:17.501151Z",
"structure_string": "Rb3 B12 H12 I1\n1.0\n4.827283 -5.143993 -0.001822\n4.827283 5.143993 -0.001822\n-0.651550 -0.000000 7.024159\nRb B H I\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.121406 0.121406 0.841311 B\n0.121406 0.841310 0.121406 B\n0.841310 0.121406 0.121406 B\n0.878594 0.158689 0.878594 B\n0.233159 0.060309 0.060309 B\n0.158689 0.878594 0.878594 B\n0.939691 0.939691 0.766841 B\n0.939691 0.766840 0.939692 B\n0.766840 0.939691 0.939692 B\n0.060309 0.060309 0.233160 B\n0.060309 0.233159 0.060309 B\n0.878594 0.878594 0.158690 B\n0.208987 0.208987 0.729672 H\n0.208987 0.729672 0.208987 H\n0.729672 0.208987 0.208987 H\n0.791012 0.270328 0.791013 H\n0.102977 0.102977 0.398921 H\n0.270328 0.791012 0.791013 H\n0.102977 0.398921 0.102977 H\n0.398921 0.102977 0.102977 H\n0.897022 0.601079 0.897023 H\n0.601079 0.897022 0.897023 H\n0.791012 0.791012 0.270328 H\n0.897022 0.897022 0.601080 H\n0.500000 0.500000 0.500000 I\n",
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{
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"created_at": "2022-09-04T14:36:33.091026Z",
"updated_at": "2022-09-04T14:36:33.091058Z",
"structure_string": "Rb12 Bi4 O12\n1.0\n8.756028 0.000000 0.000000\n0.000000 8.756028 0.000000\n-0.000000 -0.000000 8.756028\nRb Bi O\n12 4 12\ndirect\n0.211154 0.711154 0.788846 Rb\n0.293198 0.706802 0.206802 Rb\n0.206802 0.293198 0.706802 Rb\n0.029331 0.029331 0.029331 Rb\n0.470669 0.970669 0.529331 Rb\n0.529331 0.470669 0.970669 Rb\n0.970669 0.529331 0.470669 Rb\n0.793198 0.793198 0.793198 Rb\n0.706802 0.206802 0.293198 Rb\n0.711154 0.788846 0.211154 Rb\n0.288846 0.288846 0.288846 Rb\n0.788846 0.211154 0.711154 Rb\n0.020503 0.979498 0.479498 Bi\n0.479498 0.020503 0.979498 Bi\n0.520503 0.520503 0.520503 Bi\n0.979498 0.479498 0.020503 Bi\n0.785075 0.931728 0.495001 O\n0.285075 0.568272 0.504999 O\n0.068272 0.995001 0.714925 O\n0.714925 0.068272 0.995001 O\n0.995001 0.714925 0.068272 O\n0.504999 0.285075 0.568272 O\n0.214925 0.431728 0.004999 O\n0.004999 0.214925 0.431728 O\n0.495001 0.785075 0.931728 O\n0.568272 0.504999 0.285075 O\n0.931728 0.495001 0.785075 O\n0.431728 0.004999 0.214925 O\n",
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{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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{
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"created_at": "2022-09-04T14:36:32.859962Z",
"updated_at": "2022-09-04T14:36:32.859989Z",
"structure_string": "Li4 Co6 Sn2 O16\n1.0\n5.748433 0.000027 -0.000005\n-2.874193 4.978248 0.000010\n0.000009 -0.000015 9.459427\nLi Co Sn O\n4 6 2 16\ndirect\n0.333331 0.666679 0.893424 Li\n-0.000052 -0.000011 0.996026 Li\n0.000053 0.000042 0.496026 Li\n0.666670 0.333349 0.393424 Li\n0.830718 0.661416 0.715054 Co\n0.338616 0.169317 0.715054 Co\n0.830715 0.169323 0.715056 Co\n0.169286 0.338608 0.215055 Co\n0.169283 0.830698 0.215054 Co\n0.661385 0.830702 0.215054 Co\n0.333367 0.666688 0.493520 Sn\n0.666635 0.333323 0.993520 Sn\n0.311704 0.155864 0.104491 O\n0.844103 0.688246 0.104507 O\n0.666680 0.333354 0.612026 O\n0.515328 0.030653 0.830817 O\n0.515328 0.484705 0.830818 O\n0.688297 0.844160 0.604492 O\n0.484673 0.515325 0.330816 O\n0.030651 0.515341 0.330834 O\n0.155893 0.311772 0.604505 O\n0.000012 0.000010 0.807794 O\n-0.000012 -0.000003 0.307794 O\n0.333321 0.666673 0.112026 O\n0.969350 0.484691 0.830834 O\n0.155899 0.844142 0.604507 O\n0.484673 0.969377 0.330817 O\n0.844107 0.155878 0.104506 O\n",
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"formula_full": "Li4 Co6 Sn2 O16",
"formula_reduced": "Li2Co3SnO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6182830285714283,
"spacegroup": 186
},
{
"id": "jvasp-103766",
"created_at": "2022-09-04T14:36:31.897101Z",
"updated_at": "2022-09-04T14:36:31.897122Z",
"structure_string": "H10 C14 N2 O2\n1.0\n5.059188 -0.040573 0.381828\n0.010876 5.024006 0.349126\n0.228231 0.120739 9.762235\nH C N O\n10 14 2 2\ndirect\n0.602992 0.370538 0.020895 H\n0.032542 0.795762 0.981985 H\n0.810431 0.675623 0.758175 H\n0.927632 0.002457 0.555675 H\n0.249905 0.472215 0.680776 H\n0.423432 0.751811 0.921803 H\n0.889530 0.642712 0.214784 H\n0.174286 -0.001513 0.388679 H\n0.221819 0.361140 0.202261 H\n0.300049 0.550627 0.457896 H\n0.371483 0.295657 0.693811 C\n0.090776 0.189562 0.914543 C\n0.751847 0.030591 0.625865 C\n0.686354 0.848237 0.738719 C\n0.465995 0.890999 0.831058 C\n0.308859 0.116698 0.810205 C\n0.593440 0.254166 0.601402 C\n0.342231 0.001190 0.310427 C\n0.582685 0.211991 0.103257 C\n0.369973 0.204951 0.205050 C\n0.532335 0.799971 0.315819 C\n0.744832 0.801015 0.212913 C\n0.768468 0.006141 0.106373 C\n0.685482 0.450350 0.482956 C\n0.976718 0.986104 0.000252 N\n0.494208 0.597223 0.425261 N\n0.025208 0.427866 0.922242 O\n0.926920 0.476245 0.443395 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5985432644593078,
"density_atomic": 0.11313997965081529,
"volume": 247.48104150642942,
"volume_molar": 5.322734526368286,
"formula_full": "H10 C14 N2 O2",
"formula_reduced": "H5C7NO",
"formula_anonymous": "ABC5D7",
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"spacegroup": 1
},
{
"id": "jvasp-89182",
"created_at": "2022-09-04T14:36:08.895407Z",
"updated_at": "2022-09-04T14:36:08.895431Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.794369 -0.000000 0.000000\n-0.000000 6.010511 0.000000\n0.000000 0.000000 10.242992\nMg Si O\n8 4 16\ndirect\n0.490997 0.750000 0.776980 Mg\n0.990997 0.250000 0.723019 Mg\n0.509003 0.250000 0.223020 Mg\n0.009003 0.750000 0.276980 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.572768 0.750000 0.094076 Si\n0.427233 0.250000 0.905924 Si\n0.927233 0.750000 0.594076 Si\n0.072767 0.250000 0.405924 Si\n0.232309 0.750000 0.091530 O\n0.732309 0.250000 0.408470 O\n0.276161 0.468216 0.836803 O\n0.722166 0.750000 0.946157 O\n0.222166 0.250000 0.553843 O\n0.277834 0.250000 0.053843 O\n0.777835 0.750000 0.446157 O\n0.776161 0.968216 0.663196 O\n0.276161 0.031784 0.836803 O\n0.223839 0.468216 0.336804 O\n0.723839 0.531784 0.163196 O\n0.223839 0.031784 0.336804 O\n0.723839 0.968216 0.163196 O\n0.776161 0.531784 0.663196 O\n0.267691 0.750000 0.591530 O\n0.767691 0.250000 0.908470 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.166009409514528,
"density_atomic": 0.09486114118403019,
"volume": 295.1682812425809,
"volume_molar": 6.348374776893179,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3684486714285713,
"spacegroup": 62
}
]
}