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{
"id": "jvasp-112717",
"created_at": "2022-09-04T14:38:41.946457Z",
"updated_at": "2022-09-04T14:38:41.946472Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.252413 -0.000000 0.000000\n0.000000 7.300614 0.000000\n-0.000000 -0.000000 10.194029\nNb Cr Ag S\n2 6 4 16\ndirect\n-0.000000 0.461061 0.500000 Nb\n0.500000 0.538939 0.500000 Nb\n0.254554 0.752859 0.247152 Cr\n0.745446 0.752859 0.752848 Cr\n0.245446 0.247140 0.247152 Cr\n0.754554 0.247140 0.752848 Cr\n-0.000000 0.997761 -0.000000 Cr\n0.500000 0.002238 -0.000000 Cr\n0.250000 0.500000 0.883846 Ag\n0.250000 0.000000 0.642000 Ag\n0.750000 0.500000 0.116155 Ag\n0.750000 0.000000 0.358000 Ag\n0.465201 0.002976 0.233710 S\n0.527727 0.495132 0.739787 S\n0.761977 0.736280 0.510677 S\n0.252126 0.782003 0.014677 S\n0.752126 0.217997 0.985323 S\n0.261977 0.263720 0.489324 S\n0.472273 0.495132 0.260213 S\n0.238023 0.736280 0.489324 S\n0.972273 0.504868 0.739787 S\n0.034799 0.997023 0.233710 S\n0.247874 0.217997 0.014677 S\n0.738022 0.263720 0.510677 S\n0.027727 0.504868 0.260213 S\n0.747874 0.782003 0.985323 S\n0.534799 0.002976 0.766290 S\n0.965201 0.997023 0.766290 S\n",
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{
"id": "jvasp-120656",
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"structure_string": "Ca1 Nd3 Mn4 O12\n1.0\n7.697486 -0.000000 0.000000\n0.000000 5.426657 0.027736\n-0.000000 -0.035903 5.497381\nCa Nd Mn O\n1 3 4 12\ndirect\n0.500000 0.490026 0.542844 Ca\n0.500000 0.009615 0.043862 Nd\n-0.000000 0.509498 0.457040 Nd\n-0.000000 0.991950 0.956470 Nd\n0.253551 0.000708 0.500754 Mn\n0.746795 0.499857 0.998569 Mn\n0.746450 0.000708 0.500754 Mn\n0.253206 0.499857 0.998569 Mn\n0.285539 0.208815 0.791089 O\n0.708273 0.286879 0.287222 O\n0.714461 0.208815 0.791089 O\n0.291728 0.286879 0.287222 O\n0.210034 0.786893 0.212789 O\n0.500000 0.920140 0.484974 O\n-0.000000 0.075428 0.510334 O\n-0.000000 0.427615 0.015252 O\n0.205431 0.716927 0.715609 O\n0.500000 0.575584 0.977165 O\n0.794569 0.716927 0.715609 O\n0.789966 0.786893 0.212789 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 229.64215490033865,
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"formula_full": "Ca1 Nd3 Mn4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
},
{
"id": "jvasp-112109",
"created_at": "2022-09-04T14:38:44.217610Z",
"updated_at": "2022-09-04T14:38:44.217626Z",
"structure_string": "Ca1 H8 C6 O4\n1.0\n3.703109 -0.078384 -0.290223\n-1.216310 4.492611 -0.099280\n0.086013 -0.046105 10.105497\nCa H C O\n1 8 6 4\ndirect\n0.011981 0.039604 0.213033 Ca\n0.266471 0.844103 0.852331 H\n0.728100 0.867630 0.906163 H\n0.168034 0.310476 0.761832 H\n0.638002 0.337670 0.814045 H\n0.757849 0.235222 0.573764 H\n0.296141 0.211542 0.519975 H\n0.386216 0.741592 0.612040 H\n0.856183 0.768790 0.664253 H\n0.449266 0.705683 0.886088 C\n0.450339 0.469512 0.778391 C\n0.573875 0.609755 0.647699 C\n0.712474 0.492523 0.408834 C\n0.311567 0.586672 0.017240 C\n0.574942 0.373555 0.540013 C\n0.399439 0.774650 0.119632 O\n0.912311 0.758444 0.403236 O\n0.111703 0.320746 0.022814 O\n0.624495 0.304516 0.306451 O\n",
"nsites": 19,
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"density_atomic": 0.11361085622371575,
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"formula_full": "Ca1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-117273",
"created_at": "2022-09-04T14:38:52.159316Z",
"updated_at": "2022-09-04T14:38:52.159337Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n6.938847 0.035614 3.226805\n4.754441 5.054123 3.226805\n0.003902 0.001698 7.583715\nLi Ni P O\n4 2 4 14\ndirect\n0.938126 0.646439 0.807045 Li\n0.353560 0.061875 0.692955 Li\n0.646441 0.938124 0.307045 Li\n0.061875 0.353560 0.192956 Li\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.533779 0.247001 0.857364 P\n0.247001 0.533778 0.357364 P\n0.752999 0.466221 0.642637 P\n0.466222 0.752998 0.142637 P\n0.284215 0.940315 0.295633 O\n0.734801 0.661878 0.075674 O\n0.877701 0.332142 0.465911 O\n0.940316 0.284214 0.795633 O\n0.661879 0.734800 0.575674 O\n0.332143 0.877699 0.965910 O\n0.265199 0.338121 0.924327 O\n0.338122 0.265199 0.424327 O\n0.059684 0.715785 0.204368 O\n0.122300 0.667857 0.534090 O\n0.494272 0.505728 0.750000 O\n0.715786 0.059684 0.704368 O\n0.667858 0.122299 0.034090 O\n0.505729 0.494271 0.250001 O\n",
"nsites": 24,
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{
"id": "jvasp-112030",
"created_at": "2022-09-04T14:38:41.935612Z",
"updated_at": "2022-09-04T14:38:41.935639Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n4.057300 0.235281 0.158963\n1.441686 4.134755 0.902341\n0.308391 0.207759 10.236466\nZn H C O\n1 8 6 4\ndirect\n0.812364 0.031039 0.223845 Zn\n0.468331 0.620007 0.528730 H\n-0.001392 0.745477 0.518969 H\n0.516257 0.035910 0.641526 H\n0.504948 0.433326 0.780247 H\n0.528036 0.845794 0.885763 H\n0.066898 0.014725 0.908935 H\n0.047459 0.176837 0.643423 H\n0.036583 0.577356 0.785660 H\n0.394958 0.118149 0.032300 C\n0.305316 0.074601 0.899222 C\n0.277922 0.357810 0.778502 C\n0.299086 0.412345 0.393417 C\n0.251205 0.533169 0.522929 C\n0.272874 0.254866 0.646363 C\n0.603367 0.269490 0.035332 O\n0.059996 0.536534 0.301663 O\n0.595955 0.172070 0.386113 O\n0.307531 0.966804 0.143239 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "C-H-O-Zn",
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"density_atomic": 0.11349795296388511,
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"formula_full": "Zn1 H8 C6 O4",
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{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
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"elements": [
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],
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"density": 4.650931134056854,
"density_atomic": 0.08328782241576219,
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"formula_full": "Zn2 Si4 Sn2 O12",
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{
"id": "jvasp-112083",
"created_at": "2022-09-04T14:38:44.273990Z",
"updated_at": "2022-09-04T14:38:44.274020Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.029751 0.082129 -0.016313\n0.697688 4.746522 0.108260\n-0.082229 0.141040 6.760412\nZn H C O\n1 4 4 4\ndirect\n0.765733 0.013833 0.733807 Zn\n0.302550 0.032122 0.147573 H\n0.896329 0.014763 0.236826 H\n0.225911 0.548398 0.223347 H\n0.818346 0.534459 0.305503 H\n0.265353 0.064757 0.457265 C\n0.111050 0.124049 0.251715 C\n0.008691 0.439622 0.202660 C\n0.881534 0.515475 0.991695 C\n0.173791 0.877481 0.575302 O\n0.501507 0.198837 0.505127 O\n0.728620 0.772760 0.963526 O\n-0.061001 0.342906 0.855466 O\n",
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"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-113066",
"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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],
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"formula_full": "Pr6 Mg1 Ge2 S14",
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},
{
"id": "jvasp-119286",
"created_at": "2022-09-04T14:38:48.757877Z",
"updated_at": "2022-09-04T14:38:48.757902Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.062834 -0.203134 0.018902\n-2.219633 7.106019 -1.428142\n-0.020669 0.006434 5.640185\nLi Mn Co O\n7 4 1 12\ndirect\n0.333333 0.333333 0.833334 Li\n0.493468 0.010848 0.752821 Li\n0.173198 0.655818 0.913847 Li\n0.830789 0.332269 0.586740 Li\n0.835877 0.334399 0.079928 Li\n0.179516 0.664881 0.416510 Li\n0.487150 0.001786 0.250159 Li\n0.001214 0.009239 0.502121 Mn\n0.665451 0.657427 0.164547 Mn\n0.001054 0.008615 0.002275 Mn\n0.665611 0.658052 0.664393 Mn\n0.333333 0.333333 0.333334 Co\n0.062430 0.844739 0.711780 O\n0.604236 0.821927 0.954889 O\n0.377374 0.159136 0.531014 O\n0.289292 0.507530 0.135654 O\n0.768779 0.517702 0.379704 O\n0.897887 0.148965 0.286964 O\n0.057086 0.840605 0.209410 O\n0.609581 0.826062 0.457258 O\n0.376278 0.158777 0.048433 O\n0.290388 0.507890 0.618236 O\n0.756439 0.514019 0.878239 O\n0.910225 0.152648 0.788430 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 200.41461686586098,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-111717",
"created_at": "2022-09-04T14:38:41.765708Z",
"updated_at": "2022-09-04T14:38:41.765735Z",
"structure_string": "Mg2 Al4 P4 O20\n1.0\n7.431637 0.000000 0.000000\n0.000000 6.212560 3.404976\n0.000000 0.013617 7.145584\nMg Al P O\n2 4 4 20\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.232826 0.226308 0.266485 Al\n0.732826 0.273692 0.733514 Al\n0.767175 0.773692 0.733514 Al\n0.267175 0.726308 0.266486 Al\n0.616568 0.991270 0.250267 P\n0.116568 0.508731 0.749733 P\n0.383432 0.008731 0.749732 P\n0.883433 0.491270 0.250267 P\n0.753863 0.583428 0.052301 O\n0.828013 0.008190 0.770036 O\n0.328012 0.491811 0.229964 O\n0.261965 0.081854 0.555216 O\n0.761965 0.418147 0.444783 O\n0.738036 0.918147 0.444783 O\n0.238036 0.581854 0.555217 O\n0.253863 0.916573 0.947699 O\n0.746138 0.083428 0.052301 O\n0.494772 0.194638 0.738222 O\n0.005228 0.694638 0.738222 O\n0.505229 0.805362 0.261778 O\n0.994772 0.305362 0.261778 O\n0.671988 0.508190 0.770036 O\n0.992341 0.319253 0.781260 O\n0.492341 0.180748 0.218739 O\n0.007660 0.680748 0.218739 O\n0.507660 0.819253 0.781261 O\n0.246138 0.416573 0.947699 O\n0.171988 0.991811 0.229964 O\n",
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],
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"volume_molar": 6.6155906633995185,
"formula_full": "Mg2 Al4 P4 O20",
"formula_reduced": "MgAl2(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 14
},
{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
"nsites": 15,
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"volume": 135.75321264695475,
"volume_molar": 5.450166367881158,
"formula_full": "Li3 Mn3 Ni1 O8",
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"formula_anonymous": "AB3C3D8",
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{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327331964393376,
"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
"volume_molar": 4.961284266895933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.404603564137931,
"spacegroup": 8
}
]
}