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{
"id": "jvasp-34694",
"created_at": "2022-09-04T14:38:13.826547Z",
"updated_at": "2022-09-04T14:38:13.826558Z",
"structure_string": "Li3 Zn2 Sb1 O6\n1.0\n5.131553 -0.005100 -0.916133\n-1.399062 4.370886 -2.613040\n0.005926 -0.002362 5.281095\nLi Zn Sb O\n3 2 1 6\ndirect\n0.500001 0.170882 0.829118 Li\n0.500000 0.829119 0.170882 Li\n0.500000 0.500001 0.500000 Li\n0.000001 0.333539 0.666462 Zn\n0.000001 0.666463 0.333538 Zn\n0.000000 0.000000 0.000000 Sb\n0.761464 0.921795 0.606442 O\n0.230428 0.763452 0.763451 O\n0.238537 0.078206 0.393558 O\n0.761464 0.606443 0.921794 O\n0.769573 0.236549 0.236549 O\n0.238537 0.393559 0.078206 O\n",
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{
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"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.860657 0.000000 0.000000\n-1.430329 4.863668 0.000000\n0.000000 0.000000 12.762734\nLi Fe O F\n4 4 2 8\ndirect\n0.225100 0.450200 0.888174 Li\n0.774901 0.549801 0.388175 Li\n0.488811 0.977620 0.992314 Li\n0.511190 0.022380 0.492314 Li\n0.037829 0.075658 0.257992 Fe\n0.249404 0.498807 0.616536 Fe\n0.962172 0.924343 0.757992 Fe\n0.750597 0.501193 0.116536 Fe\n0.675929 0.351856 0.254233 O\n0.324072 0.648145 0.754233 O\n0.127177 0.254353 0.028431 F\n0.151318 0.302638 0.465949 F\n0.421562 0.843124 0.143613 F\n0.420727 0.841453 0.352755 F\n0.578439 0.156877 0.643613 F\n0.872824 0.745647 0.528431 F\n0.579274 0.158548 0.852755 F\n0.848683 0.697363 0.965949 F\n",
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"elements": [
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{
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"updated_at": "2022-09-04T14:38:16.034260Z",
"structure_string": "V18 C15\n1.0\n2.555824 -4.426817 0.000000\n2.555824 4.426817 -0.000000\n-0.000000 -0.000000 14.386703\nV C\n18 15\ndirect\n0.248677 0.470709 0.418476 V\n0.888329 0.753326 0.423570 V\n0.246672 0.135003 0.756903 V\n0.888330 0.135002 0.576430 V\n0.864996 0.753326 0.909763 V\n0.246672 0.111669 0.243097 V\n0.527707 0.416989 0.582292 V\n0.889280 0.472291 0.248958 V\n0.583010 0.110718 0.915625 V\n0.864996 0.111668 0.090236 V\n0.889280 0.416988 0.751042 V\n0.583010 0.472292 0.084375 V\n0.248676 0.777967 0.581523 V\n0.529289 0.751321 0.248190 V\n0.222032 0.470709 0.914856 V\n0.222031 0.751322 0.085143 V\n0.529289 0.777967 0.751810 V\n0.527707 0.110718 0.417708 V\n0.554163 0.445836 0.333333 C\n0.559339 0.779669 0.000000 C\n0.220329 0.440660 0.666667 C\n0.220329 0.779669 0.333333 C\n0.215539 0.107769 0.500000 C\n0.892229 0.784459 0.166667 C\n0.555996 0.444003 0.833333 C\n0.888006 0.444002 0.500000 C\n0.555996 0.111992 0.166667 C\n0.560253 0.780126 0.500000 C\n0.219872 0.439745 0.166667 C\n0.219872 0.780127 0.833333 C\n0.554163 0.108325 0.666667 C\n0.892230 0.107768 0.833333 C\n0.891673 0.445835 0.000000 C\n",
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{
"id": "jvasp-10047",
"created_at": "2022-09-04T14:37:34.854292Z",
"updated_at": "2022-09-04T14:37:34.854311Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.803261 -0.008255 -0.011062\n2.894481 5.029899 -0.011062\n2.890215 1.668666 4.719702\nMg Co O\n2 4 8\ndirect\n0.125000 0.625001 0.625000 Mg\n0.625000 0.125001 0.625000 Mg\n0.992714 0.992716 0.007286 Co\n0.257285 0.257285 0.242715 Co\n0.624999 0.625001 0.125001 Co\n0.625000 0.625001 0.625000 Co\n0.393022 0.393023 0.364451 O\n0.400992 0.850154 0.374428 O\n0.393023 0.393024 0.849505 O\n0.850152 0.400993 0.374428 O\n0.399847 0.849009 0.875573 O\n0.849007 0.399848 0.875573 O\n0.856976 0.856978 0.400496 O\n0.856977 0.856979 0.885549 O\n",
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{
"id": "jvasp-119663",
"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.184483617286725,
"density_atomic": 0.10138170461078377,
"volume": 197.2742525565371,
"volume_molar": 5.940066586096282,
"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
"formula_reduced": "CaMn2Cu3(RuO6)2",
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},
{
"id": "jvasp-62704",
"created_at": "2022-09-04T14:36:17.397381Z",
"updated_at": "2022-09-04T14:36:17.397409Z",
"structure_string": "Er1 Co12 B6\n1.0\n3.658391 -4.688300 0.001856\n3.658391 4.688300 0.001856\n-2.352528 0.000000 5.461647\nEr Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.453954 0.186011 0.453954 Co\n0.186011 0.453954 0.453954 Co\n0.546046 0.813990 0.546047 Co\n0.546046 0.546046 0.813991 Co\n0.813990 0.546046 0.546047 Co\n0.500000 0.132110 0.867891 Co\n0.867891 0.500000 0.132111 Co\n0.453954 0.453954 0.186011 Co\n0.132110 0.867890 0.500001 Co\n0.132110 0.500000 0.867891 Co\n0.867890 0.132110 0.500001 Co\n0.500000 0.867891 0.132111 Co\n0.232996 0.232996 0.679586 B\n0.232996 0.679585 0.232997 B\n0.679585 0.232996 0.232997 B\n0.767004 0.320415 0.767005 B\n0.767004 0.767004 0.320416 B\n0.320415 0.767004 0.767005 B\n",
"nsites": 19,
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"elements": [
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"volume": 187.3932874736695,
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{
"id": "jvasp-48392",
"created_at": "2022-09-04T14:36:06.952519Z",
"updated_at": "2022-09-04T14:36:06.952545Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.746633 -0.011378\n5.789775 0.000000 0.000000\n0.000000 -0.343520 -10.047641\nLi Mn P O\n6 2 4 16\ndirect\n0.096461 0.750001 0.068814 Li\n0.506256 0.750001 0.228193 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.493744 0.250000 0.771807 Li\n0.903538 0.250000 0.931186 Li\n0.971053 0.250000 0.274069 Mn\n0.028946 0.750001 0.725931 Mn\n0.607042 0.750001 0.903832 P\n0.068300 0.250000 0.587643 P\n0.931700 0.750001 0.412358 P\n0.392957 0.250000 0.096168 P\n0.742760 0.961292 0.830596 O\n0.742760 0.538710 0.830596 O\n0.211652 0.461822 0.659020 O\n0.211652 0.038179 0.659020 O\n0.749883 0.250000 0.585655 O\n0.803612 0.750001 0.555873 O\n0.196388 0.250000 0.444127 O\n0.720615 0.250000 0.113892 O\n0.788347 0.961822 0.340980 O\n0.788347 0.538179 0.340980 O\n0.257240 0.461291 0.169404 O\n0.257240 0.038709 0.169404 O\n0.279385 0.750001 0.886108 O\n0.689891 0.750001 0.051059 O\n0.250116 0.750001 0.414345 O\n0.310108 0.250000 0.948941 O\n",
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"density_atomic": 0.10139370445440515,
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"formula_full": "Li6 Mn2 P4 O16",
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{
"id": "jvasp-97503",
"created_at": "2022-09-04T14:35:55.964619Z",
"updated_at": "2022-09-04T14:35:55.964645Z",
"structure_string": "H36 Br4 O16\n1.0\n5.981810 -0.000524 -2.779653\n0.000136 12.139243 0.000093\n-0.202031 -0.000215 7.699591\nH Br O\n36 4 16\ndirect\n0.416403 0.341622 -0.003036 H\n0.557429 0.449383 0.549966 H\n0.301486 0.328990 0.565681 H\n0.442602 0.949235 0.450067 H\n0.698488 0.829114 0.434254 H\n0.454239 0.570467 0.893875 H\n0.402900 0.534797 0.665966 H\n0.341599 0.666285 0.710730 H\n0.658248 0.166310 0.289632 H\n0.596774 0.034743 0.333881 H\n0.036454 0.458446 0.046138 H\n0.290477 0.455232 0.385005 H\n0.912170 0.459499 0.180399 H\n0.087595 -0.040633 0.819587 H\n-0.036802 -0.041652 0.953816 H\n0.709563 0.955229 0.615041 H\n-0.061385 0.764438 0.478001 H\n0.710971 0.762222 0.244262 H\n0.545762 0.070571 0.106252 H\n0.289105 0.262141 0.755747 H\n0.253021 0.243391 -0.008890 H\n0.583415 0.841701 0.002960 H\n0.747079 0.743453 0.008896 H\n0.039412 0.289817 0.121461 H\n0.067740 0.156253 0.144411 H\n-0.039563 0.789800 0.878393 H\n-0.067692 0.656260 0.855491 H\n0.586568 0.154076 0.694732 H\n0.821653 0.209743 0.833798 H\n0.413557 0.654064 0.305246 H\n0.178404 0.709757 0.166173 H\n0.726009 0.335021 0.359726 H\n0.747835 0.248400 0.529972 H\n0.273915 0.835086 0.640152 H\n0.252259 0.748355 0.470173 H\n0.061586 0.264391 0.521913 H\n0.573191 0.494562 0.176727 Br\n0.426439 0.994597 0.823110 Br\n0.060850 0.989382 0.271622 Br\n0.939054 0.489405 0.728088 Br\n0.051737 0.433058 0.174942 O\n0.555075 0.097731 0.232890 O\n0.444755 0.597708 0.767191 O\n0.604059 0.945004 0.473474 O\n0.395946 0.445101 0.526577 O\n0.767273 0.761033 0.405271 O\n0.232784 0.260990 0.594857 O\n0.214032 0.761736 0.584072 O\n0.302135 0.708571 0.301275 O\n0.697874 0.208663 0.698734 O\n-0.050085 0.720240 0.942284 O\n0.050046 0.220260 0.057612 O\n0.629477 0.765612 0.052651 O\n0.370295 0.265585 0.947056 O\n0.785907 0.261690 0.415945 O\n-0.052104 -0.067003 0.824956 O\n",
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],
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"volume": 552.2859607368879,
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"formula_full": "H36 Br4 O16",
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"spacegroup": 4
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
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],
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"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-122516",
"created_at": "2022-09-04T14:38:54.825997Z",
"updated_at": "2022-09-04T14:38:54.826024Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
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{
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"created_at": "2022-09-04T14:37:01.277417Z",
"updated_at": "2022-09-04T14:37:01.277448Z",
"structure_string": "Li12 W2 N8\n1.0\n6.663721 0.000000 -0.000000\n0.000000 6.663721 -0.000000\n-0.000000 -0.000000 4.885561\nLi W N\n12 2 8\ndirect\n0.212871 0.787129 0.000000 Li\n0.500000 0.000000 0.076892 Li\n0.000000 0.500000 0.923108 Li\n0.000000 0.500000 0.423108 Li\n0.712871 0.287129 0.500000 Li\n0.787129 0.787129 0.000000 Li\n0.500000 0.000000 0.576892 Li\n0.287129 0.712871 0.500000 Li\n0.787129 0.212871 0.000000 Li\n0.712871 0.712871 0.500000 Li\n0.287129 0.287129 0.500000 Li\n0.212871 0.212871 0.000000 Li\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.257123 0.798331 N\n0.000000 0.757123 0.701668 N\n0.000000 0.242877 0.701668 N\n0.742877 0.500000 0.201668 N\n0.257123 0.500000 0.201668 N\n0.757123 0.000000 0.298332 N\n0.500000 0.742877 0.798331 N\n0.242877 0.000000 0.298332 N\n",
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"formula_anonymous": "AB4C6",
"energy_above_hull": 3.5128830000000004,
"spacegroup": 137
},
{
"id": "jvasp-43433",
"created_at": "2022-09-04T14:35:58.918827Z",
"updated_at": "2022-09-04T14:35:58.918852Z",
"structure_string": "Li2 Nb1 Fe3 O8\n1.0\n5.801158 0.000002 0.000001\n2.900581 5.023950 0.000001\n2.900581 1.674652 4.736625\nLi Nb Fe O\n2 1 3 8\ndirect\n0.123770 0.123770 0.123770 Li\n0.876231 0.876230 0.876229 Li\n0.500000 0.500000 0.499999 Nb\n0.000000 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.500000 0.500000 -0.000000 Fe\n0.264978 0.264978 0.264978 O\n0.252825 0.252824 0.723103 O\n0.252825 0.723104 0.252824 O\n0.723105 0.252824 0.252824 O\n0.276896 0.747176 0.747175 O\n0.747176 0.276895 0.747175 O\n0.747176 0.747175 0.276895 O\n0.735023 0.735022 0.735021 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.839386730989316,
"density_atomic": 0.10141429544375352,
"volume": 138.0475990957773,
"volume_molar": 5.938157666677283,
"formula_full": "Li2 Nb1 Fe3 O8",
"formula_reduced": "Li2NbFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.0835174214285708,
"spacegroup": 166
}
]
}