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{
"id": "jvasp-119720",
"created_at": "2022-09-04T14:38:52.288574Z",
"updated_at": "2022-09-04T14:38:52.288602Z",
"structure_string": "Li3 Mn5 O10\n1.0\n4.832032 0.005602 -1.007277\n-1.263590 4.623557 -1.804314\n0.051090 -0.035582 7.648920\nLi Mn O\n3 5 10\ndirect\n0.223755 0.927330 0.424302 Li\n0.500000 0.500000 0.500001 Li\n0.776243 0.072669 0.575697 Li\n0.107435 0.695817 0.692384 Mn\n-0.000001 0.500000 -0.000001 Mn\n0.692441 0.883796 0.895288 Mn\n0.307558 0.116206 0.104714 Mn\n0.892566 0.304185 0.307617 Mn\n0.658509 0.264845 0.055137 O\n0.779355 0.530195 0.762408 O\n0.545096 0.126302 0.334856 O\n0.454906 0.873701 0.665144 O\n0.036429 0.069258 0.855336 O\n0.341491 0.735154 0.944862 O\n0.119025 0.317433 0.539086 O\n0.880975 0.682566 0.460913 O\n0.220644 0.469804 0.237593 O\n0.963571 0.930744 0.144666 O\n",
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{
"id": "jvasp-119721",
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"updated_at": "2022-09-04T14:38:51.829524Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n5.018082 0.008884 -0.000198\n0.820162 4.822157 1.450613\n-0.000705 -0.000202 5.798048\nLi V Cr O\n4 1 3 8\ndirect\n0.000560 0.996263 0.001865 Li\n0.499440 0.003737 0.248131 Li\n0.002844 0.000967 0.498494 Li\n0.497154 0.999034 0.751502 Li\n0.749999 0.499999 0.625000 V\n0.250295 0.499774 0.378208 Cr\n0.249704 0.500226 0.871793 Cr\n0.750000 0.499999 0.125000 Cr\n0.119866 0.276745 0.180569 O\n0.380133 0.723256 0.069431 O\n0.621801 0.267820 0.431582 O\n0.878197 0.732180 0.818418 O\n0.879049 0.731875 0.315504 O\n0.620950 0.268126 0.934496 O\n0.126750 0.264942 0.684111 O\n0.373249 0.735060 0.565888 O\n",
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{
"id": "jvasp-119722",
"created_at": "2022-09-04T14:38:52.514283Z",
"updated_at": "2022-09-04T14:38:52.514309Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.755915 -0.019910 -0.000069\n0.019749 6.058969 -0.000005\n0.000104 0.000006 8.648422\nLi Mn O F\n4 8 12 4\ndirect\n0.969146 -0.000031 0.024198 Li\n0.469146 -0.000031 0.225802 Li\n0.530855 0.500032 0.524198 Li\n0.030854 0.500032 0.725802 Li\n0.500000 0.750001 0.875001 Mn\n0.500000 0.250000 0.875000 Mn\n0.251430 0.000021 0.615482 Mn\n0.748570 0.499980 0.134518 Mn\n0.000000 0.250000 0.375000 Mn\n0.248569 0.499980 0.115483 Mn\n0.751431 0.000021 0.634517 Mn\n0.000000 0.750000 0.375000 Mn\n0.998516 0.214104 0.599649 O\n0.998450 0.785933 0.599647 O\n0.498450 0.785933 0.650353 O\n0.498515 0.214105 0.650351 O\n0.001485 0.285896 0.150352 O\n0.501551 0.714068 0.099647 O\n0.200525 0.000037 0.364506 O\n0.501485 0.285896 0.099649 O\n0.700525 0.000038 0.885493 O\n0.299474 0.499964 0.864506 O\n0.799474 0.499963 0.385494 O\n0.001550 0.714068 0.150354 O\n0.214754 -0.000055 0.881667 F\n0.714754 -0.000056 0.368332 F\n0.285246 0.500056 0.381668 F\n0.785246 0.500057 0.868332 F\n",
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"formula_full": "Li4 Mn8 O12 F4",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-119723",
"created_at": "2022-09-04T14:38:36.922497Z",
"updated_at": "2022-09-04T14:38:36.922517Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.804819 -0.064564 1.672927\n1.771828 4.737695 0.626964\n-0.093454 -0.062438 7.700556\nLi Ti Co O\n4 2 4 10\ndirect\n0.104181 0.496182 0.793931 Li\n0.199441 -0.000537 0.598820 Li\n0.506685 0.512616 0.001400 Li\n0.795709 -0.002376 0.404886 Li\n0.683518 0.506008 0.611066 Ti\n-0.009148 0.003173 0.997980 Ti\n0.923609 0.486850 0.203030 Co\n0.608086 0.000505 0.791737 Co\n0.297037 0.495517 0.389644 Co\n0.383286 0.015970 0.216579 Co\n0.933672 0.732942 0.598207 O\n0.149867 0.762743 0.185722 O\n0.036471 0.254003 0.417135 O\n0.346218 0.748726 0.798493 O\n0.547609 0.734970 0.407927 O\n0.668890 0.244439 0.185686 O\n0.250979 0.228423 -0.004704 O\n0.464542 0.264166 0.595850 O\n0.757933 0.762076 0.005752 O\n0.851427 0.253604 0.800860 O\n",
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"elements": [
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"density_atomic": 0.11304411778396384,
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"formula_full": "Li4 Ti2 Co4 O10",
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{
"id": "jvasp-119724",
"created_at": "2022-09-04T14:38:51.856300Z",
"updated_at": "2022-09-04T14:38:51.856330Z",
"structure_string": "Na8 Fe4 O12\n1.0\n5.384093 0.000439 -0.000009\n-2.692244 5.239964 -0.000082\n-0.000014 0.000243 11.148380\nNa Fe O\n8 4 12\ndirect\n0.038123 0.075851 0.144785 Na\n0.461877 0.924144 0.644784 Na\n0.538122 0.075853 0.355217 Na\n0.961874 0.924149 0.855215 Na\n0.131536 0.263391 0.577938 Na\n0.368467 0.736609 0.077938 Na\n0.868465 0.736608 0.422062 Na\n0.631531 0.263390 0.922062 Na\n0.244357 0.488567 0.344192 Fe\n0.744358 0.488566 0.155806 Fe\n0.255642 0.511432 0.844193 Fe\n0.755644 0.511431 0.655809 Fe\n0.656388 0.312695 0.531147 O\n0.053331 0.606424 0.249961 O\n0.553327 0.606417 0.250038 O\n0.446672 0.393587 0.749962 O\n0.946671 0.393574 0.750040 O\n0.078781 0.157620 0.359113 O\n0.421216 0.842376 0.859113 O\n0.578783 0.157618 0.140888 O\n0.921223 0.842379 0.640886 O\n0.343615 0.687304 0.468853 O\n0.156390 0.312696 0.968853 O\n0.843613 0.687305 0.031146 O\n",
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"spacegroup": 64
},
{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
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{
"id": "jvasp-119726",
"created_at": "2022-09-04T14:38:52.524842Z",
"updated_at": "2022-09-04T14:38:52.524857Z",
"structure_string": "Co6 O4 F8\n1.0\n4.535071 0.029195 0.234362\n0.342706 5.411461 0.410802\n-0.054094 0.004974 7.524650\nCo O F\n6 4 8\ndirect\n0.509132 0.151221 0.834649 Co\n0.490870 0.848779 0.165350 Co\n0.500001 0.500000 0.500000 Co\n0.000001 -0.000000 0.500000 Co\n0.021663 0.320354 0.153502 Co\n0.978339 0.679646 0.846497 Co\n0.307972 0.128450 0.059301 O\n0.302840 0.800021 0.398010 O\n0.697161 0.199979 0.601989 O\n0.692029 0.871549 0.940699 O\n0.214788 0.963416 0.737754 F\n0.785214 0.036584 0.262245 F\n0.803769 0.698409 0.603574 F\n0.785290 0.357972 0.929378 F\n0.711018 0.541263 0.255468 F\n0.288984 0.458737 0.744531 F\n0.214712 0.642028 0.070621 F\n0.196233 0.301591 0.396426 F\n",
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},
{
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"created_at": "2022-09-04T14:38:52.303699Z",
"updated_at": "2022-09-04T14:38:52.303738Z",
"structure_string": "Co6 O4 F8\n1.0\n4.493067 0.020986 0.138655\n0.184432 5.439849 0.336472\n0.020219 0.069334 7.565422\nCo O F\n6 4 8\ndirect\n0.527831 0.511595 0.007573 Co\n0.463179 0.185314 0.348205 Co\n0.499364 0.832626 0.661588 Co\n-0.000627 0.341094 0.672882 Co\n0.006109 0.652417 0.311915 Co\n0.981157 0.982682 0.003923 Co\n0.302415 0.458023 0.228126 O\n0.290501 0.135393 0.571841 O\n0.809744 0.700396 0.100787 O\n0.703724 0.544572 0.768333 O\n0.202728 0.292122 0.909759 F\n0.805006 0.380825 0.426123 F\n0.786939 0.043848 0.769604 F\n0.701601 0.195233 0.115358 F\n0.712752 0.873229 0.425425 F\n0.291914 0.796757 0.894485 F\n0.216873 0.940680 0.235518 F\n0.198796 0.633198 0.548553 F\n",
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{
"id": "jvasp-119728",
"created_at": "2022-09-04T14:38:50.443862Z",
"updated_at": "2022-09-04T14:38:50.443884Z",
"structure_string": "Fe10 O15 F5\n1.0\n4.397817 0.029717 0.000000\n-0.298462 4.387778 0.000000\n-0.000000 -0.000000 14.341720\nFe O F\n10 15 5\ndirect\n0.997233 0.002769 0.600213 Fe\n0.525768 0.474233 0.698489 Fe\n0.525768 0.474233 0.301511 Fe\n0.523143 0.476859 0.100042 Fe\n0.464795 0.535206 0.500000 Fe\n0.523143 0.476859 0.899958 Fe\n0.981605 0.018397 -0.000000 Fe\n0.978521 0.021480 0.199708 Fe\n0.997233 0.002769 0.399787 Fe\n0.978521 0.021480 0.800292 Fe\n0.692795 0.699796 0.599699 O\n0.183251 0.816752 0.500000 O\n0.701003 0.694011 0.799769 O\n0.701125 0.694460 -0.000000 O\n0.701003 0.694011 0.200231 O\n0.692795 0.699796 0.400301 O\n0.305990 0.298999 0.799769 O\n0.300206 0.307207 0.599699 O\n0.305990 0.298999 0.200231 O\n0.300206 0.307207 0.400301 O\n0.807212 0.192789 0.700026 O\n0.803600 0.196402 0.900335 O\n0.803600 0.196402 0.099665 O\n0.807212 0.192789 0.299974 O\n0.305541 0.298877 -0.000000 O\n0.198580 0.801422 0.698987 F\n0.794711 0.205290 0.500000 F\n0.200449 0.799552 0.100012 F\n0.198580 0.801422 0.301013 F\n0.200449 0.799552 0.899988 F\n",
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},
{
"id": "jvasp-119729",
"created_at": "2022-09-04T14:38:36.929082Z",
"updated_at": "2022-09-04T14:38:36.929098Z",
"structure_string": "Fe6 O2 F10\n1.0\n4.777435 0.000381 0.061420\n0.159678 5.609154 0.338330\n0.007133 0.184743 7.781766\nFe O F\n6 2 10\ndirect\n0.504138 0.161548 0.337264 Fe\n0.507562 0.494608 0.999280 Fe\n0.522729 0.818455 0.656141 Fe\n0.990348 0.658137 0.339896 Fe\n0.970094 0.350239 0.692377 Fe\n0.991068 0.022604 0.984281 Fe\n0.811996 0.633725 0.562648 O\n0.780328 0.310092 0.911670 O\n0.206092 0.028136 0.754328 F\n0.308994 0.208297 0.093073 F\n0.307958 0.526383 0.781273 F\n0.308384 0.855612 0.421174 F\n0.814333 0.976105 0.231082 F\n0.685795 0.474524 0.223338 F\n0.686536 0.792040 0.911949 F\n0.200028 0.353274 0.433829 F\n0.706105 0.137853 0.569138 F\n0.197498 0.698355 0.097265 F\n",
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{
"id": "jvasp-119730",
"created_at": "2022-09-04T14:38:50.474133Z",
"updated_at": "2022-09-04T14:38:50.474157Z",
"structure_string": "Li4 V1 Te3 O12\n1.0\n8.804499 -0.000000 0.000000\n0.000000 4.945177 0.293830\n0.000000 0.034522 5.173005\nLi V Te O\n4 1 3 12\ndirect\n0.305877 0.000000 -0.000000 Li\n0.133172 0.500000 -0.000000 Li\n0.702222 -0.000000 0.500000 Li\n0.824229 0.500000 0.500000 Li\n0.895659 0.000000 -0.000000 V\n0.602501 0.500000 -0.000000 Te\n0.076014 -0.000000 0.500000 Te\n0.397875 0.500000 0.500000 Te\n0.055440 0.789001 0.191424 O\n0.581090 0.292010 0.334491 O\n0.905584 0.198940 0.312345 O\n0.225047 0.219947 0.308321 O\n0.225047 0.780053 0.691678 O\n0.441722 0.278192 0.853942 O\n0.581090 0.707990 0.665508 O\n0.055440 0.210999 0.808575 O\n0.441722 0.721808 0.146057 O\n0.751806 0.259640 0.850916 O\n0.905584 0.801060 0.687654 O\n0.751806 0.740360 0.149083 O\n",
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{
"id": "jvasp-119731",
"created_at": "2022-09-04T14:38:53.644164Z",
"updated_at": "2022-09-04T14:38:53.644193Z",
"structure_string": "Co5 Bi1 O12\n1.0\n5.076849 -0.003524 -0.232428\n-2.551964 4.388837 -0.232428\n-0.445738 -0.774174 8.608013\nCo Bi O\n5 1 12\ndirect\n0.166536 0.833466 0.500000 Co\n0.666668 0.333334 -0.000000 Co\n0.333334 0.666668 -0.000000 Co\n0.833465 0.166536 0.500000 Co\n0.500001 0.500001 0.500000 Co\n0.000000 0.000000 0.000000 Bi\n0.582713 -0.039460 0.880351 O\n0.661618 0.661618 0.119631 O\n0.039462 0.417288 0.119648 O\n0.532859 0.200155 0.601485 O\n0.869182 0.869183 0.606540 O\n0.467143 0.799847 0.398514 O\n0.799847 0.467143 0.398514 O\n0.338383 0.338384 0.880368 O\n-0.039461 0.582713 0.880351 O\n0.417288 0.039462 0.119648 O\n0.200155 0.532859 0.601485 O\n0.130819 0.130819 0.393459 O\n",
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"density": 6.083059430425699,
"density_atomic": 0.09478976263438794,
"volume": 189.8939241933489,
"volume_molar": 6.353155227561759,
"formula_full": "Co5 Bi1 O12",
"formula_reduced": "Co5BiO12",
"formula_anonymous": "AB5C12",
"energy_above_hull": 3.177023933333333,
"spacegroup": 12
}
]
}