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{
"id": "jvasp-97328",
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{
"id": "jvasp-8428",
"created_at": "2022-09-04T14:37:18.150686Z",
"updated_at": "2022-09-04T14:37:18.150705Z",
"structure_string": "Ba1 Cu1 W1 O5\n1.0\n3.830790 0.000000 0.000000\n-0.000000 3.830790 0.000000\n-0.000000 0.000000 7.991873\nBa Cu W O\n1 1 1 5\ndirect\n0.000000 0.000000 0.047611 Ba\n0.500000 0.500000 0.301342 Cu\n0.500000 0.500000 0.670742 W\n0.000000 0.500000 0.643825 O\n0.500000 0.000000 0.643825 O\n0.000000 0.500000 0.260885 O\n0.500000 0.000000 0.260885 O\n0.500000 0.500000 0.894730 O\n",
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{
"id": "jvasp-21390",
"created_at": "2022-09-04T14:37:30.880201Z",
"updated_at": "2022-09-04T14:37:30.880228Z",
"structure_string": "Mg4 Al4 P4 O20\n1.0\n0.000000 5.475246 0.002025\n10.410175 0.000000 0.000000\n0.000000 -1.061671 -7.084746\nMg Al P O\n4 4 4 20\ndirect\n0.884885 0.858221 0.984623 Mg\n0.615116 0.358221 0.015377 Mg\n0.115115 0.141779 0.015377 Mg\n0.384885 0.641779 0.984623 Mg\n0.441461 0.825668 0.639806 Al\n0.058540 0.325668 0.360194 Al\n0.558540 0.174332 0.360194 Al\n0.941461 0.674332 0.639806 Al\n0.934246 0.598544 0.218497 P\n0.565755 0.098544 0.781503 P\n0.434246 0.901455 0.218497 P\n0.065755 0.401456 0.781503 P\n0.609896 0.014393 0.285144 O\n0.118016 0.323384 0.609200 O\n0.381985 0.823384 0.390800 O\n0.245482 0.717793 0.731330 O\n0.254519 0.217793 0.268670 O\n0.754519 0.282207 0.268669 O\n0.745482 0.782207 0.731330 O\n0.890105 0.514393 0.714855 O\n0.109896 0.485606 0.285144 O\n0.810662 0.045552 0.889964 O\n0.561274 0.814971 0.085590 O\n0.938727 0.314971 0.914410 O\n0.438727 0.185029 0.914410 O\n0.061274 0.685028 0.085590 O\n0.618016 0.176616 0.609200 O\n0.689339 0.545551 0.110036 O\n0.189338 0.954448 0.110036 O\n0.310662 0.454448 0.889964 O\n0.390104 0.985606 0.714856 O\n0.881985 0.676615 0.390800 O\n",
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{
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"updated_at": "2022-09-04T14:38:18.331686Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n6.312846 0.012595 -0.000000\n0.012595 6.312846 0.000000\n-0.000000 0.000000 4.509282\nLi V Si O\n2 2 2 10\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.250000 0.250000 0.107215 V\n0.750000 0.750000 0.892784 V\n0.250000 0.750000 0.000000 Si\n0.750000 0.250000 0.000000 Si\n0.039217 0.744489 0.785674 O\n0.250000 0.250000 0.746452 O\n0.244488 0.539218 0.214325 O\n0.255511 0.960782 0.214325 O\n0.460782 0.755512 0.785674 O\n0.539218 0.244488 0.214325 O\n0.744489 0.039217 0.785674 O\n0.755512 0.460782 0.785674 O\n0.750000 0.750000 0.253547 O\n0.960782 0.255511 0.214325 O\n",
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{
"id": "jvasp-57086",
"created_at": "2022-09-04T14:37:49.646889Z",
"updated_at": "2022-09-04T14:37:49.646914Z",
"structure_string": "K2 Ti2 P2 S10\n1.0\n6.273909 0.001589 -0.812425\n-0.343538 6.583012 -2.640069\n0.001493 -0.021940 9.494851\nK Ti P S\n2 2 2 10\ndirect\n0.729919 0.229700 0.459401 K\n0.270080 0.770300 0.540599 K\n0.500000 0.777469 0.000000 Ti\n0.500000 0.222530 0.000000 Ti\n0.715627 0.634063 0.268127 P\n0.284372 0.365937 0.731873 P\n0.163600 0.648560 0.828528 S\n0.239148 0.251174 0.502349 S\n0.836399 0.351440 0.171472 S\n0.392960 0.586465 0.172930 S\n0.836399 0.820032 0.171472 S\n0.326009 0.063263 0.126527 S\n0.673990 0.936737 0.873474 S\n0.607040 0.413535 0.827070 S\n0.163600 0.179968 0.828529 S\n0.760851 0.748826 0.497651 S\n",
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{
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"created_at": "2022-09-04T14:38:32.205659Z",
"updated_at": "2022-09-04T14:38:32.205678Z",
"structure_string": "Zn2 Co2 P2 O10\n1.0\n5.256665 0.091017 -0.017231\n-0.753994 5.273889 -0.014372\n-1.882693 -2.235679 6.171270\nZn Co P O\n2 2 2 10\ndirect\n0.866789 0.719972 0.246460 Zn\n0.143401 0.271573 0.724453 Zn\n0.505081 0.995754 0.485445 Co\n0.505077 0.995749 0.985446 Co\n0.128932 0.308571 0.229068 P\n0.881216 0.682929 0.741821 P\n0.263619 0.234749 0.051494 O\n0.167686 0.117468 0.364639 O\n0.746523 0.756744 0.919392 O\n0.842469 0.874025 0.606242 O\n0.783955 0.383319 0.597436 O\n0.192288 0.695712 0.847623 O\n0.226214 0.608175 0.373457 O\n0.817867 0.295790 0.123276 O\n0.436190 0.090613 0.735740 O\n0.573957 0.900880 0.235142 O\n",
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"density_atomic": 0.09348881236747694,
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"formula_full": "Zn2 Co2 P2 O10",
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{
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"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
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{
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"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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{
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"created_at": "2022-09-04T14:37:37.506477Z",
"updated_at": "2022-09-04T14:37:37.506493Z",
"structure_string": "Mg4 V4 Bi4 O20\n1.0\n0.000000 5.347766 0.010877\n11.652273 0.000000 0.000000\n0.000000 -3.078973 -7.294375\nMg V Bi O\n4 4 4 20\ndirect\n0.551926 0.078677 0.176164 Mg\n0.448076 0.921323 0.823836 Mg\n0.448075 0.578677 0.323836 Mg\n0.551926 0.421323 0.676164 Mg\n0.190596 0.350950 0.972582 V\n0.809405 0.649050 0.027418 V\n0.809406 0.850950 0.527418 V\n0.190595 0.149050 0.472582 V\n0.932999 0.402928 0.320985 Bi\n0.067003 0.597072 0.679015 Bi\n0.067002 0.902928 0.179015 Bi\n0.932999 0.097072 0.820985 Bi\n0.329931 0.285881 0.516210 O\n0.700546 0.930512 0.673536 O\n0.849070 0.175327 0.366252 O\n0.760464 0.027347 0.015963 O\n0.239538 0.972653 0.984037 O\n0.329931 0.214119 0.016209 O\n0.744654 0.572351 0.826538 O\n0.255348 0.072351 0.673463 O\n0.255348 0.427649 0.173462 O\n0.760464 0.472653 0.515963 O\n0.700545 0.569488 0.173536 O\n0.299456 0.430512 0.826464 O\n0.670070 0.785881 0.983791 O\n0.670070 0.714119 0.483791 O\n0.849070 0.324672 0.866253 O\n0.150931 0.824672 0.633748 O\n0.299456 0.069488 0.326464 O\n0.744653 0.927649 0.326538 O\n0.239537 0.527347 0.484037 O\n0.150931 0.675327 0.133747 O\n",
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],
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"formula_full": "Mg4 V4 Bi4 O20",
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{
"id": "jvasp-40542",
"created_at": "2022-09-04T14:37:47.390705Z",
"updated_at": "2022-09-04T14:37:47.390727Z",
"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.034489 0.024766 -0.045809\n1.795286 6.777878 -0.109876\n1.810642 2.664292 8.394517\nRb Ta Ge S\n2 2 2 10\ndirect\n0.582628 0.374073 0.314598 Rb\n0.417372 0.625928 0.685402 Rb\n0.239589 0.031811 0.005318 Ta\n0.760411 0.968190 0.994682 Ta\n0.979119 0.709439 0.378544 Ge\n0.020882 0.290562 0.621456 Ge\n0.070215 0.748192 -0.000127 S\n0.435681 0.238593 0.029582 S\n0.690335 0.882276 0.293755 S\n0.226976 0.873938 0.298841 S\n0.066183 0.384423 0.351098 S\n0.933817 0.615577 0.648902 S\n0.773024 0.126063 0.701159 S\n0.309665 0.117725 0.706245 S\n0.564319 0.761408 0.970418 S\n0.929786 0.251809 0.000127 S\n",
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{
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"created_at": "2022-09-04T14:37:19.574684Z",
"updated_at": "2022-09-04T14:37:19.574699Z",
"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n5.263670 0.023819 -1.892107\n-1.057642 5.156373 -1.892107\n-0.011963 -0.014733 7.553262\nLi Ta Ge O\n2 2 2 10\ndirect\n0.693513 0.306487 0.250000 Li\n0.306488 0.693513 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.637049 0.362952 0.750000 Ge\n0.362952 0.637049 0.250000 Ge\n0.755998 0.233892 0.554670 O\n0.244003 0.766108 0.445330 O\n0.233892 0.755997 0.054670 O\n0.309414 0.293448 0.152896 O\n0.932728 0.067272 0.250000 O\n0.067273 0.932728 0.750000 O\n0.706552 0.690586 0.347104 O\n0.293449 0.309414 0.652896 O\n0.690587 0.706552 0.847104 O\n0.766109 0.244003 0.945330 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ge-Li-O-Ta",
"density": 5.519224474460357,
"density_atomic": 0.07808521732967486,
"volume": 204.90434101563923,
"volume_molar": 7.7122673995701305,
"formula_full": "Li2 Ta2 Ge2 O10",
"formula_reduced": "LiTaGeO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.64134033125,
"spacegroup": 15
},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"S",
"F"
],
"chemical_system": "Cr-F-S-Zn",
"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
"volume_molar": 9.564383134718586,
"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 0.3693286515625,
"spacegroup": 1
}
]
}