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{
"id": "jvasp-117283",
"created_at": "2022-09-04T14:38:50.111587Z",
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
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{
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"structure_string": "Tb1 Mn4 Cu3 O12\n1.0\n5.923928 -0.000000 -2.094425\n-2.961964 5.130272 -2.094425\n-0.000000 -0.000000 6.283275\nTb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000001 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.475476 0.177631 0.297845 O\n0.524525 0.822369 0.702155 O\n0.297845 0.120214 0.822369 O\n0.702156 0.879785 0.177632 O\n0.297845 0.475476 0.177631 O\n0.177631 0.297845 0.475476 O\n0.822370 0.297845 0.120215 O\n0.177631 0.702155 0.879786 O\n0.120215 0.822369 0.297846 O\n0.822370 0.702155 0.524525 O\n0.702155 0.524524 0.822370 O\n0.879786 0.177631 0.702155 O\n",
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{
"id": "jvasp-119571",
"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
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{
"id": "jvasp-111639",
"created_at": "2022-09-04T14:38:50.605522Z",
"updated_at": "2022-09-04T14:38:50.605557Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.837731 -0.121105 -0.023109\n-1.121985 7.318654 -1.914989\n0.066874 0.019263 8.037455\nLi Mn Co O\n6 2 2 10\ndirect\n0.587444 0.175395 0.764156 Li\n0.809643 0.618789 0.414183 Li\n0.000000 0.000000 0.000000 Li\n0.190353 0.381211 0.585816 Li\n0.412553 0.824605 0.235843 Li\n-0.000001 -0.000000 0.500000 Li\n0.801590 0.603177 0.898638 Mn\n0.198407 0.396823 0.101361 Mn\n0.597481 0.195009 0.301812 Co\n0.402516 0.804991 0.698187 Co\n0.601759 0.203721 0.533464 O\n0.209223 0.418144 0.862510 O\n0.398238 0.796279 0.466535 O\n0.608905 0.217588 0.056060 O\n0.809097 0.617805 0.668624 O\n0.011525 0.022816 0.251675 O\n-0.011528 0.977183 0.748324 O\n0.190900 0.382195 0.331375 O\n0.391092 0.782412 0.943939 O\n0.790773 0.581856 0.137489 O\n",
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"elements": [
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"density_atomic": 0.12050752836352935,
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "jvasp-119257",
"created_at": "2022-09-04T14:38:50.220457Z",
"updated_at": "2022-09-04T14:38:50.220481Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
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"formula_full": "Li8 V4 O8 F4",
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{
"id": "jvasp-122481",
"created_at": "2022-09-04T14:38:54.181859Z",
"updated_at": "2022-09-04T14:38:54.181889Z",
"structure_string": "Ho4 Fe2 Sb2 O14\n1.0\n6.243329 -0.008221 -3.511007\n-2.076540 5.818675 -3.624555\n0.010373 0.008221 7.162836\nHo Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 -0.000000 Ho\n0.500000 0.500000 0.499999 Ho\n0.500000 -0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n-0.000000 0.500000 -0.000001 Fe\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.499999 0.499999 Sb\n0.500000 0.500000 -0.000001 Sb\n0.669575 0.415985 0.831557 O\n0.084428 0.838017 0.668441 O\n0.669576 0.838018 0.253589 O\n0.084429 0.415985 0.246409 O\n0.661580 0.411584 0.249999 O\n0.078001 0.828001 0.249999 O\n0.915571 0.584014 0.753590 O\n0.915571 0.161982 0.331557 O\n0.330424 0.161982 0.746410 O\n0.625265 0.875265 0.749999 O\n0.338420 0.588415 0.749999 O\n0.921998 0.171999 0.750000 O\n0.330424 0.584014 0.168442 O\n0.374734 0.124734 0.250000 O\n",
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],
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"formula_full": "Ho4 Fe2 Sb2 O14",
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{
"id": "jvasp-122486",
"created_at": "2022-09-04T14:38:50.603324Z",
"updated_at": "2022-09-04T14:38:50.603361Z",
"structure_string": "Cu6 P2 Se4 S4\n1.0\n6.302642 0.000000 0.000000\n0.000000 6.574427 0.000000\n0.000000 0.000000 7.417512\nCu P Se S\n6 2 4 4\ndirect\n0.528350 0.826891 0.500000 Cu\n0.028351 0.173109 -0.000000 Cu\n0.487602 0.339711 0.246946 Cu\n0.487602 0.339711 0.753054 Cu\n0.987601 0.660289 0.253054 Cu\n0.987601 0.660289 0.746946 Cu\n0.018751 0.181393 0.500000 P\n0.518751 0.818607 -0.000000 P\n0.655585 0.174936 0.500000 Se\n0.155585 0.825065 -0.000000 Se\n0.141616 0.855309 0.500000 Se\n0.641616 0.144691 -0.000000 Se\n0.128247 0.339733 0.264274 S\n0.128247 0.339733 0.735726 S\n0.628246 0.660267 0.235726 S\n0.628246 0.660267 0.764274 S\n",
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"volume": 307.3539538278908,
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"formula_full": "Cu6 P2 Se4 S4",
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{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
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{
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"created_at": "2022-09-04T14:38:53.731378Z",
"updated_at": "2022-09-04T14:38:53.731401Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.193706 -0.059264 1.490922\n5.567219 2.715065 1.490922\n0.117191 0.026464 11.695228\nLi Mn Co O\n7 4 1 12\ndirect\n0.669995 0.669994 0.074342 Li\n0.000381 0.000380 0.252200 Li\n0.333003 0.333002 0.428041 Li\n0.329662 0.329660 0.899111 Li\n-0.010063 -0.010065 0.747259 Li\n0.676503 0.676501 0.596943 Li\n0.330669 0.330667 0.675059 Li\n-0.000888 -0.000890 0.998776 Mn\n0.995330 0.995328 0.504744 Mn\n0.333466 0.333465 0.167060 Mn\n0.670075 0.670073 0.331274 Mn\n0.667037 0.667034 0.830283 Co\n0.496040 0.496040 0.117246 O\n0.832090 0.832089 0.282379 O\n0.165746 0.165745 0.444591 O\n0.156853 0.156850 0.952082 O\n0.822659 0.822657 0.794468 O\n0.505736 0.505734 0.608756 O\n0.836397 0.836396 0.052336 O\n0.170967 0.170967 0.214220 O\n0.509437 0.509436 0.380919 O\n0.500228 0.500225 0.887496 O\n0.161718 0.161717 0.724872 O\n0.846967 0.846965 0.535539 O\n",
"nsites": 24,
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],
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-117229",
"created_at": "2022-09-04T14:38:49.532002Z",
"updated_at": "2022-09-04T14:38:49.532032Z",
"structure_string": "Ba3 La1 Ta3 O12\n1.0\n5.529967 -0.000578 8.153952\n2.503765 4.930689 8.153952\n-0.000942 -0.000578 9.852282\nBa La Ta O\n3 1 3 12\ndirect\n0.710965 0.710963 0.710962 Ba\n0.287878 0.287877 0.287877 Ba\n0.133079 0.133079 0.133079 Ba\n0.855487 0.855485 0.855484 La\n0.576451 0.576450 0.576449 Ta\n0.423605 0.423604 0.423603 Ta\n0.999618 0.999616 0.999615 Ta\n0.624534 0.124382 0.624532 O\n0.875005 0.378859 0.378859 O\n0.378860 0.378859 0.875003 O\n0.378860 0.875004 0.378858 O\n0.289118 0.795120 0.795119 O\n0.711015 0.208191 0.208191 O\n0.795121 0.289116 0.795119 O\n0.624534 0.624532 0.124382 O\n0.208192 0.208191 0.711014 O\n0.208192 0.711015 0.208191 O\n0.795122 0.795120 0.289115 O\n0.124384 0.624532 0.624532 O\n",
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"elements": [
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"volume": 268.704112319631,
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"formula_full": "Ba3 La1 Ta3 O12",
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{
"id": "jvasp-117083",
"created_at": "2022-09-04T14:38:50.119934Z",
"updated_at": "2022-09-04T14:38:50.119959Z",
"structure_string": "Li4 Ti2 Ni2 O8\n1.0\n2.957132 0.000017 0.000006\n-0.000061 9.507629 1.839992\n-0.000011 0.007349 5.098403\nLi Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.750000 0.250000 Li\n0.500000 0.250000 0.750000 Li\n0.000001 0.750001 0.749999 Ti\n0.000000 0.249999 0.250000 Ti\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.127726 0.604361 O\n0.000000 0.627726 0.104365 O\n1.000000 0.872274 0.395639 O\n1.000000 0.372274 0.895635 O\n0.500000 0.863719 0.869537 O\n0.500000 0.363720 0.369536 O\n0.500000 0.136282 0.130463 O\n0.500000 0.636282 0.630464 O\n",
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"formula_full": "Li4 Ti2 Ni2 O8",
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{
"id": "jvasp-111973",
"created_at": "2022-09-04T14:38:53.710302Z",
"updated_at": "2022-09-04T14:38:53.710338Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.089535 0.034647 -2.969418\n-1.655811 4.773734 -3.031792\n0.019048 -0.034647 5.892406\nLi V Cr O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 -0.000000 0.500000 V\n-0.000000 0.500000 -0.000000 V\n0.000000 0.499999 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.758017 0.744498 0.486479 O\n0.748731 0.739169 0.009562 O\n0.229605 0.739168 0.490438 O\n0.241982 0.728460 0.986479 O\n0.758017 0.271539 0.013521 O\n0.770394 0.260831 0.509562 O\n0.251268 0.260830 0.990438 O\n0.241982 0.255502 0.513521 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.197493527748022,
"density_atomic": 0.11183846170396645,
"volume": 143.06348420949843,
"volume_molar": 5.384677747035231,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.64834695,
"spacegroup": 74
}
]
}