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{
"id": "jvasp-36866",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n0.000000 4.720725 -0.012504\n6.036889 0.000000 0.000000\n0.000000 -0.198125 -10.126371\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500001 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.478448 0.750000 0.218232 Fe\n0.521554 0.250000 0.781768 Fe\n0.949813 0.250000 0.283287 Cu\n0.050189 0.750000 0.716712 Cu\n0.576560 0.750000 0.905764 P\n0.084828 0.250000 0.594268 P\n0.915174 0.750000 0.405732 P\n0.423442 0.250000 0.094235 P\n0.702286 0.959701 0.837302 O\n0.702286 0.540299 0.837302 O\n0.229733 0.450500 0.667224 O\n0.229733 0.049500 0.667224 O\n0.760000 0.250000 0.600184 O\n0.801100 0.750000 0.548117 O\n0.198902 0.250000 0.451883 O\n0.748713 0.250000 0.093542 O\n0.770269 0.950500 0.332776 O\n0.770269 0.549500 0.332776 O\n0.297716 0.459701 0.162698 O\n0.297716 0.040299 0.162698 O\n0.251289 0.750000 0.906457 O\n0.711235 0.750000 0.048094 O\n0.240002 0.750000 0.399816 O\n0.288767 0.250000 0.951905 O\n",
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{
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.032463 -0.000000 0.000000\n0.000000 4.715338 0.093047\n-0.000000 -0.026260 10.107099\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478412 0.781860 Fe\n0.250000 0.521589 0.218141 Fe\n0.250000 0.950129 0.716737 Cu\n0.750000 0.049871 0.283263 Cu\n0.750000 0.576628 0.094460 P\n0.250000 0.084584 0.405783 P\n0.750000 0.915416 0.594217 P\n0.250000 0.423372 0.905540 P\n0.959761 0.703095 0.163172 O\n0.540238 0.703095 0.163172 O\n0.450756 0.229872 0.332573 O\n0.049244 0.229872 0.332573 O\n0.250000 0.759363 0.400176 O\n0.750000 0.800555 0.451530 O\n0.250000 0.199446 0.548471 O\n0.250000 0.749042 0.906384 O\n0.950755 0.770129 0.667427 O\n0.549244 0.770129 0.667427 O\n0.459761 0.296905 0.836829 O\n0.040239 0.296905 0.836829 O\n0.750000 0.250959 0.093617 O\n0.750000 0.711797 0.951776 O\n0.750000 0.240638 0.599825 O\n0.250000 0.288204 0.048224 O\n",
"nsites": 28,
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{
"id": "jvasp-59662",
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"updated_at": "2022-09-04T14:37:42.538957Z",
"structure_string": "Li2 Fe1 Cu1 C6 N6\n1.0\n6.281258 -0.000000 3.626486\n2.093753 5.922027 3.626486\n-0.000000 -0.000000 7.252972\nLi Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.817441 0.182560 0.817441 C\n0.182559 0.817441 0.817441 C\n0.817441 0.182560 0.182560 C\n0.182560 0.182560 0.817440 C\n0.182559 0.817441 0.182560 C\n0.817440 0.817441 0.182560 C\n0.702821 0.702821 0.297180 N\n0.297179 0.702821 0.297180 N\n0.702821 0.297179 0.297180 N\n0.297179 0.297179 0.702821 N\n0.297179 0.702821 0.702821 N\n0.702821 0.297179 0.702821 N\n",
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"formula_full": "Li2 Fe1 Cu1 C6 N6",
"formula_reduced": "Li2FeCu(CN)6",
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{
"id": "jvasp-42466",
"created_at": "2022-09-04T14:38:31.388535Z",
"updated_at": "2022-09-04T14:38:31.388557Z",
"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
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"formula_full": "Li4 Fe3 Co3 Sn2 O16",
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{
"id": "jvasp-44061",
"created_at": "2022-09-04T14:36:54.502149Z",
"updated_at": "2022-09-04T14:36:54.502171Z",
"structure_string": "Li4 Fe2 B2 P2 O14\n1.0\n0.000000 5.003185 0.030136\n6.092286 0.000000 0.000000\n0.000000 -0.580953 -8.498809\nLi Fe B P O\n4 2 2 2 14\ndirect\n0.766742 0.483552 0.204222 Li\n0.766742 0.016448 0.204222 Li\n0.233259 0.983553 0.795778 Li\n0.233259 0.516448 0.795778 Li\n0.209893 0.250000 0.329823 Fe\n0.790108 0.750001 0.670177 Fe\n0.266942 0.250000 0.056291 B\n0.733060 0.750001 0.943709 B\n0.276710 0.750001 0.428579 P\n0.723291 0.250000 0.571420 P\n0.530110 0.750001 0.817075 O\n0.813817 0.053928 0.678017 O\n0.813817 0.446072 0.678017 O\n0.139268 0.750001 0.584137 O\n0.415835 0.250000 0.532285 O\n0.584166 0.750001 0.467715 O\n0.022418 0.250000 0.129577 O\n0.186185 0.553928 0.321983 O\n0.186185 0.946073 0.321983 O\n0.469892 0.250000 0.182925 O\n0.977583 0.750001 0.870423 O\n0.698584 0.750001 0.095247 O\n0.860733 0.250000 0.415863 O\n0.301418 0.250000 0.904752 O\n",
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"volume": 258.9441244355378,
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"formula_full": "Li4 Fe2 B2 P2 O14",
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},
{
"id": "jvasp-112513",
"created_at": "2022-09-04T14:38:41.027524Z",
"updated_at": "2022-09-04T14:38:41.027550Z",
"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
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"formula_full": "Li4 Fe2 B2 As2 O14",
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{
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"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
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"formula_full": "Li4 Fe2 As2 C2 O14",
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{
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"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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{
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"created_at": "2022-09-04T14:38:13.295910Z",
"updated_at": "2022-09-04T14:38:13.295934Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n0.000000 4.758281 0.256818\n6.895640 0.000000 0.000000\n0.000000 -1.109395 -10.294860\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.967685 0.250000 0.260246 Cu\n0.032316 0.750000 0.739754 Cu\n0.441331 0.750000 0.218576 Sb\n0.558670 0.250000 0.781424 Sb\n0.562532 0.750000 0.926323 P\n0.098476 0.250000 0.567217 P\n0.901525 0.750000 0.432783 P\n0.437469 0.250000 0.073676 P\n0.673519 0.934227 0.867485 O\n0.673519 0.565773 0.867485 O\n0.259602 0.424398 0.648602 O\n0.259602 0.075602 0.648602 O\n0.778150 0.250000 0.565482 O\n0.808741 0.750000 0.568606 O\n0.191260 0.250000 0.431393 O\n0.764292 0.250000 0.079033 O\n0.740399 0.924398 0.351398 O\n0.740399 0.575602 0.351398 O\n0.326482 0.434227 0.132514 O\n0.326482 0.065773 0.132514 O\n0.235709 0.750000 0.920967 O\n0.716367 0.750000 0.076289 O\n0.221851 0.750000 0.434518 O\n0.283633 0.250000 0.923711 O\n",
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],
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"formula_full": "Li4 Cu2 Sb2 P4 O16",
"formula_reduced": "Li2CuSb(PO4)2",
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{
"id": "jvasp-119494",
"created_at": "2022-09-04T14:38:51.524012Z",
"updated_at": "2022-09-04T14:38:51.524034Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n5.329562 0.010721 -2.959745\n-1.498484 4.753161 -3.510902\n-0.032176 -0.010721 6.096169\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379459 0.379458 0.000000 Li\n0.132460 0.632460 0.500000 Cu\n0.749838 0.026299 0.276461 Ru\n0.749838 0.473377 0.723540 Ru\n0.752175 0.999191 0.752985 Rh\n0.246207 0.999191 0.247016 Rh\n0.988218 0.767327 0.220891 O\n0.546437 0.767328 0.779111 O\n0.977764 0.735785 0.758023 O\n0.977764 0.219742 0.241979 O\n0.476760 0.230258 0.246502 O\n0.983757 0.230258 0.753499 O\n0.519660 0.253983 0.734323 O\n0.519661 0.785337 0.265678 O\n",
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],
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"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
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},
{
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"created_at": "2022-09-04T14:36:39.030777Z",
"updated_at": "2022-09-04T14:36:39.030809Z",
"structure_string": "Li2 Cu2 P2 O8 F2\n1.0\n5.194281 -0.015262 -0.012167\n-0.742099 5.135879 0.000317\n-2.350799 -2.124288 6.430416\nLi Cu P O F\n2 2 2 8 2\ndirect\n0.432169 0.075784 0.803086 Li\n0.567830 0.924216 0.196915 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.879273 0.543654 0.238063 P\n0.120726 0.456346 0.761938 P\n0.175460 0.310862 0.930751 O\n0.328928 0.355405 0.660230 O\n0.671072 0.644595 0.339770 O\n0.816314 0.353997 0.600122 O\n0.824540 0.689138 0.069249 O\n0.183685 0.646003 0.399878 O\n0.219258 0.772065 0.867949 O\n0.780742 0.227935 0.132052 O\n0.684693 0.895335 0.742497 F\n0.315307 0.104665 0.257504 F\n",
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"elements": [
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],
"chemical_system": "Cu-F-Li-O-P",
"density": 3.5759443116670613,
"density_atomic": 0.09339788639954891,
"volume": 171.3100865211579,
"volume_molar": 6.447834091488697,
"formula_full": "Li2 Cu2 P2 O8 F2",
"formula_reduced": "LiCuPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.6213800290625,
"spacegroup": 2
},
{
"id": "jvasp-46659",
"created_at": "2022-09-04T14:37:59.436467Z",
"updated_at": "2022-09-04T14:37:59.436489Z",
"structure_string": "Li4 Cu2 Ni2 P4 O16\n1.0\n0.000000 4.706217 -0.030280\n5.937055 0.000000 0.000000\n0.000000 -0.206641 -10.036500\nLi Cu Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.968689 0.250000 0.277601 Cu\n0.031312 0.750001 0.722399 Cu\n0.487165 0.750001 0.222131 Ni\n0.512836 0.250000 0.777869 Ni\n0.579343 0.750001 0.907091 P\n0.079760 0.250000 0.595057 P\n0.920241 0.750001 0.404943 P\n0.420658 0.250000 0.092909 P\n0.713708 0.959971 0.836796 O\n0.713708 0.540030 0.836796 O\n0.226834 0.454902 0.667578 O\n0.226834 0.045099 0.667578 O\n0.754674 0.250000 0.598454 O\n0.802158 0.750001 0.548693 O\n0.197843 0.250000 0.451307 O\n0.747016 0.250000 0.094917 O\n0.773167 0.954902 0.332422 O\n0.773167 0.545099 0.332422 O\n0.286293 0.459971 0.163204 O\n0.286293 0.040029 0.163204 O\n0.252985 0.750001 0.905083 O\n0.708610 0.750001 0.051098 O\n0.245327 0.750001 0.401546 O\n0.291391 0.250000 0.948902 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Li-Ni-O-P",
"density": 3.860995305672076,
"density_atomic": 0.09983324659626873,
"volume": 280.46768941847176,
"volume_molar": 6.032199658249998,
"formula_full": "Li4 Cu2 Ni2 P4 O16",
"formula_reduced": "Li2CuNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.266501560714285,
"spacegroup": 11
}
]
}