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{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
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"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
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{
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"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
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{
"id": "jvasp-49240",
"created_at": "2022-09-04T14:38:15.931505Z",
"updated_at": "2022-09-04T14:38:15.931524Z",
"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
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{
"id": "jvasp-112284",
"created_at": "2022-09-04T14:38:26.306066Z",
"updated_at": "2022-09-04T14:38:26.306077Z",
"structure_string": "Li2 Cu2 H2 S2 O10\n1.0\n5.675927 0.000000 0.000000\n0.000000 4.534374 0.293422\n-0.000000 -0.811461 7.545519\nLi Cu H S O\n2 2 2 2 10\ndirect\n0.750000 0.813193 0.651427 Li\n0.250000 0.186806 0.348573 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.750000 0.328477 0.827951 H\n0.250000 0.671522 0.172049 H\n0.250000 0.432526 0.737400 S\n0.750000 0.567473 0.262600 S\n0.965405 0.386248 0.258020 O\n0.534596 0.386248 0.258020 O\n0.750000 0.794491 0.404277 O\n0.250000 0.205508 0.595722 O\n0.250000 0.276874 0.918015 O\n0.034596 0.613751 0.741980 O\n0.750000 0.116153 0.846409 O\n0.250000 0.883846 0.153591 O\n0.465404 0.613751 0.741980 O\n0.750000 0.723126 0.081985 O\n",
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"density_atomic": 0.09204864757840187,
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{
"id": "jvasp-29941",
"created_at": "2022-09-04T14:38:15.670180Z",
"updated_at": "2022-09-04T14:38:15.670200Z",
"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.446871 -0.000000 0.000000\n0.000000 7.334498 0.000000\n0.000000 0.000000 9.820771\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.250000 0.794665 0.250000 Cu\n0.750000 0.205335 0.750000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.250571 0.250000 Bi\n0.750000 0.749429 0.750000 Bi\n0.250000 0.607112 0.943504 Se\n0.750000 0.392889 0.056496 Se\n0.750000 0.392889 0.443504 Se\n0.250000 0.607112 0.556495 Se\n0.250000 0.168002 0.750000 I\n0.750000 0.831998 0.250000 I\n0.539665 0.247272 0.415599 O\n0.250000 0.992258 0.113727 O\n0.960335 0.247272 0.084401 O\n0.750000 0.007743 0.613727 O\n0.750000 0.411898 0.617668 O\n0.460335 0.752728 0.584401 O\n0.250000 0.588103 0.382332 O\n0.039665 0.752728 0.915599 O\n0.539665 0.247272 0.084401 O\n0.750000 0.411898 0.882332 O\n0.750000 0.007743 0.886273 O\n0.250000 0.992258 0.386273 O\n0.960335 0.247272 0.415599 O\n0.039665 0.752728 0.584401 O\n0.460335 0.752728 0.915599 O\n0.250000 0.588103 0.117668 O\n",
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"formula_full": "Cu6 Bi2 Se4 I2 O16",
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{
"id": "jvasp-12550",
"created_at": "2022-09-04T14:38:11.287029Z",
"updated_at": "2022-09-04T14:38:11.287052Z",
"structure_string": "Na6 S2 Cl1 O8 F1\n1.0\n6.170011 -0.000000 3.562258\n2.056671 5.817142 3.562258\n0.000000 0.000000 7.124515\nNa S Cl O F\n6 2 1 8 1\ndirect\n0.222604 0.777396 0.222604 Na\n0.222604 0.777396 0.777397 Na\n0.777396 0.777396 0.222604 Na\n0.777396 0.222604 0.222604 Na\n0.777396 0.222604 0.777397 Na\n0.222604 0.222604 0.777397 Na\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750001 S\n0.500000 0.500000 0.500001 Cl\n0.835224 0.835224 0.835225 O\n0.835224 0.835224 0.494329 O\n0.494328 0.835224 0.835225 O\n0.835224 0.494328 0.835225 O\n0.505672 0.164776 0.164776 O\n0.164776 0.505672 0.164777 O\n0.164776 0.164776 0.505672 O\n0.164776 0.164776 0.164776 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
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{
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"created_at": "2022-09-04T14:38:11.562779Z",
"updated_at": "2022-09-04T14:38:11.562810Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312071 -0.000000 0.000000\n-1.656034 2.868301 -0.000026\n0.000000 -0.000349 34.660863\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333358 0.666716 0.717829 Te\n0.333336 0.666673 0.607446 Te\n0.333322 0.666642 0.099005 Mo\n0.666676 0.333352 0.662676 Mo\n0.333340 0.666679 0.461539 W\n0.666682 0.333363 0.279718 W\n0.666668 0.333334 0.412912 Se\n0.666638 0.333275 0.510178 Se\n0.333353 0.666707 0.324002 S\n0.666616 0.333229 0.054989 S\n0.666662 0.333322 0.143070 S\n0.333353 0.666706 0.235385 S\n",
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{
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"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
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{
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"created_at": "2022-09-04T14:38:26.451295Z",
"updated_at": "2022-09-04T14:38:26.451326Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.169246 -0.059539 1.767628\n-0.550260 5.136205 1.779199\n-0.020934 -0.042312 8.502245\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.006656 0.006655 0.986709 Ba\n0.506649 0.506633 0.986710 Ba\n0.247740 0.247731 0.504523 Y\n0.747732 0.747749 0.504524 Y\n0.362618 0.862608 0.274756 Mn\n0.867500 0.367505 0.265004 Mn\n0.138420 0.638426 0.723151 Co\n0.651393 0.151399 0.697217 Co\n0.097464 0.597448 0.314844 O\n0.587698 0.087703 0.314834 O\n0.408772 0.400201 0.691019 O\n0.900216 0.908797 0.690997 O\n0.484990 0.984949 0.030050 O\n0.408785 0.908785 0.690991 O\n-0.002007 0.498021 0.004014 O\n0.097485 0.087687 0.314814 O\n0.900218 0.400236 0.690995 O\n0.587682 0.597478 0.314848 O\n",
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{
"id": "jvasp-46447",
"created_at": "2022-09-04T14:38:06.692272Z",
"updated_at": "2022-09-04T14:38:06.692297Z",
"structure_string": "Na4 V2 B2 P2 O14\n1.0\n0.000000 5.388947 -0.025106\n6.372298 0.000000 0.000000\n0.000000 -0.400814 -9.062595\nNa V B P O\n4 2 2 2 14\ndirect\n0.766774 -0.001218 0.221207 Na\n0.766774 0.501218 0.221207 Na\n0.233227 0.498783 0.778793 Na\n0.233227 0.001218 0.778793 Na\n0.219954 0.250000 0.335332 V\n0.780047 0.750000 0.664667 V\n0.284735 0.250000 0.076459 B\n0.715266 0.750000 0.923541 B\n0.277226 0.750000 0.438733 P\n0.722775 0.250000 0.561267 P\n0.532872 0.750000 0.802094 O\n0.797514 0.054362 0.655112 O\n0.797514 0.445638 0.655112 O\n0.130448 0.750000 0.580686 O\n0.438602 0.250000 0.526820 O\n0.561399 0.750000 0.473180 O\n0.053597 0.250000 0.148386 O\n0.202488 0.554363 0.344888 O\n0.202488 0.945638 0.344888 O\n0.467129 0.250000 0.197906 O\n0.946404 0.750000 0.851614 O\n0.674346 0.750000 0.063840 O\n0.869553 0.250000 0.419314 O\n0.325655 0.250000 0.936160 O\n",
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{
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"created_at": "2022-09-04T14:38:10.897092Z",
"updated_at": "2022-09-04T14:38:10.897115Z",
"structure_string": "Li4 Fe2 Te1 W1 O12\n1.0\n5.002431 -0.002824 -0.002110\n0.000226 5.246881 -0.018991\n0.007384 0.506815 7.233771\nLi Fe Te W O\n4 2 1 1 12\ndirect\n0.994291 0.423141 0.717507 Li\n0.505271 0.932275 0.210386 Li\n0.001828 0.428950 0.210262 Li\n0.498171 0.927466 0.717401 Li\n0.999800 0.000559 0.497745 Fe\n0.499464 0.497244 0.001040 Fe\n0.499289 0.498804 0.499247 Te\n0.000104 0.995864 0.997153 W\n0.311710 0.203678 0.063667 O\n0.168207 0.325551 0.442101 O\n0.806734 0.319289 0.949670 O\n0.366622 0.519791 0.756188 O\n0.634028 0.521821 0.246679 O\n0.884794 0.009952 0.258273 O\n0.812135 0.701181 0.575903 O\n0.682662 0.815473 0.948505 O\n0.120246 0.014922 0.749505 O\n0.697945 0.192294 0.579660 O\n0.197906 0.695859 0.065869 O\n0.318787 0.833497 0.442034 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:38:06.501501Z",
"updated_at": "2022-09-04T14:38:06.501531Z",
"structure_string": "Ba2 Cu1 C1 N2 O2\n1.0\n3.945509 0.000000 0.000000\n0.000000 3.945509 0.000000\n-0.000000 0.000000 8.496836\nBa Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.724463 Ba\n0.500000 0.500000 0.275537 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.853835 N\n0.000000 0.000000 0.146166 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-Cu-N-O",
"density": 5.1499816937439356,
"density_atomic": 0.06048207388103772,
"volume": 132.2705966686131,
"volume_molar": 9.956901894344691,
"formula_full": "Ba2 Cu1 C1 N2 O2",
"formula_reduced": "Ba2CuC(NO)2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 2.77537448625,
"spacegroup": 123
}
]
}