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{
"id": "jvasp-44376",
"created_at": "2022-09-04T14:36:37.103583Z",
"updated_at": "2022-09-04T14:36:37.103619Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
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{
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{
"id": "jvasp-101512",
"created_at": "2022-09-04T14:36:37.533366Z",
"updated_at": "2022-09-04T14:36:37.533392Z",
"structure_string": "Rb2 Tm1 Au1 Cl6\n1.0\n6.474698 -0.000000 3.738169\n2.158233 6.104404 3.738169\n-0.000000 -0.000000 7.476337\nRb Tm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Au\n0.755967 0.244033 0.244033 Cl\n0.244033 0.244033 0.755967 Cl\n0.244033 0.755967 0.755968 Cl\n0.244033 0.755967 0.244034 Cl\n0.755967 0.244033 0.755967 Cl\n0.755967 0.755967 0.244034 Cl\n",
"nsites": 10,
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},
{
"id": "jvasp-63408",
"created_at": "2022-09-04T14:36:17.366199Z",
"updated_at": "2022-09-04T14:36:17.366232Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.661461 5.381326 -0.018320\n-2.661461 5.381326 -0.018320\n0.000000 3.263090 6.584392\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.299385 0.299385 0.160554 Se\n0.700616 0.700616 0.839446 Se\n0.323102 0.323102 0.924992 O\n0.676899 0.676899 0.075007 O\n0.134310 0.634174 0.213475 O\n0.365827 0.865691 0.786525 O\n0.865691 0.365827 0.786525 O\n0.634174 0.134310 0.213475 O\n0.141526 0.141526 0.341430 O\n0.858475 0.858475 0.658570 O\n",
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{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
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{
"id": "jvasp-101890",
"created_at": "2022-09-04T14:36:38.553579Z",
"updated_at": "2022-09-04T14:36:38.553614Z",
"structure_string": "Ti1 H10 C6 O4\n1.0\n4.665601 -0.087612 0.677548\n0.906799 5.904753 1.642370\n-0.017355 0.221823 6.956707\nTi H C O\n1 10 6 4\ndirect\n0.970675 0.801259 0.710788 Ti\n0.912458 0.773209 0.332306 H\n0.006848 0.502504 0.512411 H\n0.248536 0.941587 0.967600 H\n0.860568 0.991735 -0.003505 H\n0.283269 0.677295 0.379715 H\n0.799190 0.182347 0.239785 H\n0.644015 0.403970 0.344333 H\n0.179952 0.436787 0.182544 H\n0.325849 0.209994 0.083557 H\n0.061426 0.192216 0.808109 H\n0.055087 0.011400 0.886762 C\n0.059014 0.678806 0.447499 C\n0.465539 0.094344 0.475326 C\n0.495807 0.516541 0.937467 C\n0.590633 0.264805 0.292951 C\n0.385928 0.351623 0.127992 C\n0.747747 0.575697 0.922559 O\n0.633550 -0.004178 0.618974 O\n0.214023 0.050484 0.485672 O\n0.332949 0.591917 0.794475 O\n",
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"density_atomic": 0.11011309279091987,
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"formula_full": "Ti1 H10 C6 O4",
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{
"id": "jvasp-99986",
"created_at": "2022-09-04T14:36:38.073473Z",
"updated_at": "2022-09-04T14:36:38.073485Z",
"structure_string": "In2 Cu2 Te2 Se2\n1.0\n5.561898 0.002893 -4.963971\n-1.101048 5.431136 -4.986600\n-0.005498 -0.002893 7.454910\nIn Cu Te Se\n2 2 2 2\ndirect\n0.380773 0.130773 0.250000 In\n0.119227 0.369227 0.750000 In\n0.888011 0.638012 0.250000 Cu\n0.611988 0.861989 0.750001 Cu\n0.539339 0.250000 0.789339 Te\n0.960661 0.750000 0.710662 Te\n0.250000 0.525821 0.275821 Se\n0.750000 0.974180 0.224180 Se\n",
"nsites": 8,
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],
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{
"id": "jvasp-19406",
"created_at": "2022-09-04T14:36:37.483464Z",
"updated_at": "2022-09-04T14:36:37.483493Z",
"structure_string": "Ca4 Ta2 Ag2 O12\n1.0\n0.000000 5.918131 0.079314\n7.566049 0.000000 0.000000\n0.000000 -1.237581 -5.873872\nCa Ta Ag O\n4 2 2 12\ndirect\n0.972774 0.750000 0.930153 Ca\n0.464485 0.750000 0.448345 Ca\n0.535515 0.250000 0.551655 Ca\n0.027226 0.250000 0.069847 Ca\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.830417 0.953451 0.171900 O\n0.387845 0.750000 0.056526 O\n0.169583 0.046549 0.828100 O\n0.732990 0.949727 0.633823 O\n0.267010 0.449727 0.366177 O\n0.732990 0.550274 0.633823 O\n0.267010 0.050273 0.366177 O\n0.830417 0.546549 0.171900 O\n0.612155 0.250000 0.943475 O\n0.169583 0.453451 0.828100 O\n0.893994 0.250000 0.452147 O\n0.106007 0.750000 0.547854 O\n",
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{
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"created_at": "2022-09-04T14:36:12.713594Z",
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"structure_string": "Na8 Al8 Si8 O32\n1.0\n9.684661 0.042899 -0.132646\n-4.807843 8.298762 0.286809\n-0.128208 0.253348 9.422414\nNa Al Si O\n8 8 8 32\ndirect\n0.496406 -0.060565 0.470928 Na\n0.465586 0.044958 0.973871 Na\n-0.009976 0.424487 0.965858 Na\n0.007727 0.593209 0.496709 Na\n0.443561 0.465056 0.455692 Na\n-0.008629 -0.013644 0.021997 Na\n0.569090 0.513708 0.983559 Na\n-0.015864 -0.007477 0.485103 Na\n0.756813 0.082387 0.196538 Al\n0.665146 0.315239 0.670678 Al\n0.323899 0.660525 0.158273 Al\n0.238048 0.934248 0.664644 Al\n0.323155 0.231298 0.184820 Al\n0.898833 0.647329 0.179054 Al\n0.133662 0.367984 0.680105 Al\n0.681029 0.764957 0.695876 Al\n0.669417 0.791699 0.242243 Si\n0.871338 0.667481 0.750375 Si\n0.124490 0.304720 0.263856 Si\n0.854234 0.138251 0.744774 Si\n0.329668 0.200842 0.757396 Si\n0.179435 0.850504 0.238693 Si\n0.350654 0.701742 0.822536 Si\n0.655711 0.323506 0.333160 Si\n0.283769 0.316283 0.656312 O\n0.828312 0.489113 0.310148 O\n0.051553 0.300298 0.430964 O\n0.527244 0.335942 0.222869 O\n0.949331 0.695192 0.920928 O\n0.316449 0.798805 0.268999 O\n0.961332 0.141510 0.216188 O\n0.146019 0.458223 0.501502 O\n0.032712 0.806942 0.669604 O\n0.842614 0.545537 0.013404 O\n0.817492 0.076291 0.927089 O\n0.516110 0.694899 0.808137 O\n0.844427 0.493241 0.702616 O\n0.669757 0.163114 0.303610 O\n0.121664 0.869872 0.400622 O\n0.260019 0.028265 0.155592 O\n0.268980 0.003662 0.478076 O\n0.193844 0.526786 0.794609 O\n0.351278 0.839903 0.708582 O\n0.747041 0.154774 0.012751 O\n0.594723 0.317359 0.495892 O\n0.718424 0.759808 0.417670 O\n0.296901 0.304663 0.007506 O\n0.489596 0.640027 0.212398 O\n0.521528 0.295162 0.796395 O\n0.149687 0.469031 0.174143 O\n0.588358 0.735635 0.519193 O\n0.834138 0.969947 0.688637 O\n0.229972 0.160699 0.912564 O\n0.700423 0.153591 0.689919 O\n0.800625 0.761870 0.161317 O\n0.342247 0.751114 0.985001 O\n",
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"structure_string": "H20 C6 I2 N2\n1.0\n5.467372 0.015379 0.000000\n-1.655878 6.769588 0.000000\n0.000000 0.000000 8.102706\nH C I N\n20 6 2 2\ndirect\n0.293188 0.874504 0.102129 H\n0.274234 0.613140 0.404817 H\n0.293188 0.874504 0.397871 H\n0.165172 0.350497 0.861423 H\n0.473414 0.218398 0.489386 H\n0.274234 0.613140 0.095183 H\n0.526585 0.781603 0.510614 H\n0.591896 0.478882 0.250000 H\n0.706811 0.125497 0.602129 H\n0.706811 0.125497 0.897872 H\n0.312797 0.083857 0.750000 H\n0.725766 0.386861 0.904817 H\n0.834828 0.649504 0.361423 H\n0.526585 0.781603 -0.010614 H\n0.687202 0.916143 0.250000 H\n0.834828 0.649504 0.138578 H\n0.408103 0.521119 0.750000 H\n0.473414 0.218398 0.010614 H\n0.165172 0.350497 0.638578 H\n0.725766 0.386861 0.595184 H\n0.598055 0.239307 0.902428 C\n0.717280 0.627231 0.250000 C\n0.401944 0.760694 0.402428 C\n0.598055 0.239307 0.597573 C\n0.282719 0.372769 0.750000 C\n0.401944 0.760694 0.097572 C\n0.956098 0.797927 0.750000 I\n0.043901 0.202074 0.250000 I\n0.440266 0.224007 0.750000 N\n0.559733 0.775993 0.250000 N\n",
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{
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"created_at": "2022-09-04T14:36:12.673352Z",
"updated_at": "2022-09-04T14:36:12.673370Z",
"structure_string": "Ba2 Co1 Mo1 O6\n1.0\n4.965769 -0.001794 2.866999\n1.656940 4.681089 2.866986\n-0.000063 -0.000188 5.733930\nBa Co Mo O\n2 1 1 6\ndirect\n0.750002 0.750000 0.750000 Ba\n0.249999 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Mo\n0.740610 0.259385 0.740507 O\n0.740502 0.259487 0.259388 O\n0.259441 0.259467 0.740551 O\n0.259498 0.740513 0.740613 O\n0.740560 0.740533 0.259449 O\n0.259391 0.740616 0.259494 O\n",
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{
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"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",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 5.092890113534454,
"density_atomic": 0.10432433894452928,
"volume": 268.39374477022085,
"volume_molar": 5.7725175361063705,
"formula_full": "Li4 Nb2 Co6 O16",
"formula_reduced": "Li2NbCo3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.0486114357142857,
"spacegroup": 186
}
]
}