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{
"id": "jvasp-45872",
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"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
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{
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"updated_at": "2022-09-04T14:38:05.549642Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n4.937306 -0.250811 0.000000\n1.935293 4.549124 -0.000000\n-3.436299 -2.149156 2.830700\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.749999 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500000 Fe\n0.505946 0.005945 0.500000 O\n0.237675 0.237674 0.000000 O\n0.994056 0.494054 0.500000 O\n0.762326 0.762325 0.000000 O\n",
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"volume": 64.95270434595942,
"volume_molar": 4.8894291039253925,
"formula_full": "Li2 V1 Fe1 O4",
"formula_reduced": "Li2VFeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-45057",
"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
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"formula_full": "Li4 Mn1 Cr5 O12",
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"formula_anonymous": "AB4C5D12",
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{
"id": "jvasp-109816",
"created_at": "2022-09-04T14:38:20.477403Z",
"updated_at": "2022-09-04T14:38:20.477426Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n5.599396 -0.061323 0.651352\n-0.966451 5.515702 0.651352\n-0.095692 -0.112658 3.669887\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.602117 0.229201 0.162779 H\n0.770800 0.397884 0.837221 H\n0.397885 0.770799 0.837221 H\n0.229201 0.602116 0.162779 H\n0.753123 0.753122 0.553437 Cl\n0.246878 0.246878 0.446563 Cl\n0.754332 0.245669 -0.000001 O\n0.245669 0.754331 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"volume": 113.954905981616,
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"formula_full": "Mn1 H4 Cl2 O2",
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{
"id": "jvasp-44710",
"created_at": "2022-09-04T14:38:09.567540Z",
"updated_at": "2022-09-04T14:38:09.567569Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n0.000000 4.869969 0.071093\n2.842643 0.000000 0.000000\n0.000000 -1.550178 -4.775434\nLi Mn Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 0.499999 0.500000 Mn\n0.500000 0.000000 0.500000 Fe\n0.759779 0.000000 0.271452 O\n0.256820 0.499999 0.274154 O\n0.240221 0.000000 0.728548 O\n0.743180 0.499999 0.725846 O\n",
"nsites": 8,
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"elements": [
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"density": 4.761420992446381,
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"volume": 65.79583971414915,
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"formula_full": "Li2 Mn1 Fe1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 10
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{
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"created_at": "2022-09-04T14:38:09.343200Z",
"updated_at": "2022-09-04T14:38:09.343226Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n3.807181 -0.000000 -0.509190\n-0.068101 3.806572 -0.509190\n0.011023 0.011222 14.570047\nNa Nd Ti O\n2 2 3 10\ndirect\n0.288434 0.288434 0.576869 Na\n0.711565 0.711565 0.423131 Na\n0.424946 0.424946 0.849893 Nd\n0.575053 0.575053 0.150107 Nd\n0.000000 0.000000 0.000000 Ti\n0.147108 0.147108 0.294217 Ti\n0.852891 0.852891 0.705783 Ti\n0.500000 0.000000 -0.000000 O\n0.868017 0.368017 0.736034 O\n0.000000 0.500000 -0.000000 O\n0.208636 0.208636 0.417272 O\n0.791364 0.791363 0.582728 O\n0.631982 0.131982 0.263966 O\n0.131983 0.631982 0.263966 O\n0.368017 0.868016 0.736034 O\n0.067487 0.067487 0.134976 O\n0.932512 0.932511 0.865024 O\n",
"nsites": 17,
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"elements": [
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],
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"volume": 211.19712674463398,
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"formula_full": "Na2 Nd2 Ti3 O10",
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{
"id": "jvasp-46858",
"created_at": "2022-09-04T14:38:09.291266Z",
"updated_at": "2022-09-04T14:38:09.291286Z",
"structure_string": "Li2 V3 Co1 O8\n1.0\n5.867899 0.062446 0.044156\n2.988029 5.050527 0.044156\n2.988029 1.725139 4.746963\nLi V Co O\n2 3 1 8\ndirect\n0.119962 0.119963 0.119963 Li\n0.503361 0.503362 0.503362 Li\n0.020820 0.490186 0.490186 V\n0.490186 0.490187 0.020821 V\n0.490186 0.020820 0.490186 V\n0.875222 0.875224 0.875224 Co\n0.251917 0.251917 0.251917 O\n0.252815 0.718098 0.252816 O\n0.252815 0.252816 0.718097 O\n0.718097 0.252816 0.252816 O\n0.281826 0.751486 0.751486 O\n0.751485 0.751486 0.281828 O\n0.751485 0.281827 0.751486 O\n0.739818 0.739819 0.739819 O\n",
"nsites": 14,
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},
{
"id": "jvasp-44437",
"created_at": "2022-09-04T14:38:08.572235Z",
"updated_at": "2022-09-04T14:38:08.572268Z",
"structure_string": "Li4 V3 Fe5 O16\n1.0\n5.594040 -0.056416 -0.036986\n2.726034 4.871071 -0.065302\n0.109758 0.016556 9.618277\nLi V Fe O\n4 3 5 16\ndirect\n0.664181 0.665744 0.898044 Li\n0.004205 0.001945 0.994117 Li\n0.009876 -0.001689 0.492655 Li\n0.332412 0.340644 0.390344 Li\n0.809804 0.815796 0.218306 V\n0.170006 0.638383 0.716056 V\n0.643325 0.166073 0.714274 V\n0.338584 0.333812 0.004033 Fe\n0.182235 0.178599 0.710884 Fe\n0.830530 0.348144 0.213358 Fe\n0.661066 0.653121 0.496244 Fe\n0.342187 0.835051 0.211680 Fe\n0.160431 0.677575 0.104996 O\n0.341132 0.335542 0.588222 O\n0.483643 0.031638 0.840622 O\n0.029515 0.484543 0.839931 O\n0.836103 0.830993 0.604011 O\n0.165592 0.163930 0.108669 O\n0.969287 0.522049 0.340487 O\n0.515830 0.527558 0.328930 O\n0.844553 0.318360 0.605885 O\n0.002642 0.001873 0.806314 O\n-0.002892 0.005177 0.306103 O\n0.663769 0.663262 0.094043 O\n0.484526 0.486036 0.831904 O\n0.325731 0.838265 0.605330 O\n0.512430 0.977932 0.336580 O\n0.678997 0.159945 0.105815 O\n",
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"formula_full": "Li4 V3 Fe5 O16",
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{
"id": "jvasp-110271",
"created_at": "2022-09-04T14:38:16.538882Z",
"updated_at": "2022-09-04T14:38:16.538912Z",
"structure_string": "Ce2 Si4 Os1 Ru3\n1.0\n4.215566 0.000000 0.000000\n0.000000 4.215566 0.000000\n0.000000 0.000000 9.720905\nCe Si Os Ru\n2 4 1 3\ndirect\n0.500001 0.000000 0.750089 Ce\n-0.000000 0.500001 0.249910 Ce\n-0.000000 0.500001 0.881251 Si\n0.500001 0.000000 0.382861 Si\n0.500001 0.000000 0.118748 Si\n-0.000000 0.500001 0.617139 Si\n0.500001 0.500001 -0.000000 Os\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500000 Ru\n",
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"formula_full": "Ce2 Si4 Os1 Ru3",
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{
"id": "jvasp-46863",
"created_at": "2022-09-04T14:38:05.589777Z",
"updated_at": "2022-09-04T14:38:05.589815Z",
"structure_string": "Li3 Cr3 Co1 O8\n1.0\n5.041783 1.488613 -2.471481\n1.633956 -5.534041 -0.000000\n1.633956 -2.525803 -4.924015\nLi Cr Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 -0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n0.215756 0.235326 0.019570 O\n0.215756 0.235326 0.529347 O\n0.215756 0.745103 0.019570 O\n0.227466 0.742488 0.515023 O\n0.772535 0.257512 0.484977 O\n0.784245 0.254897 0.980430 O\n0.784245 0.764674 0.470653 O\n0.784245 0.764674 0.980430 O\n",
"nsites": 15,
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"formula_full": "Li3 Cr3 Co1 O8",
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},
{
"id": "jvasp-47076",
"created_at": "2022-09-04T14:38:05.626880Z",
"updated_at": "2022-09-04T14:38:05.626906Z",
"structure_string": "Li3 V1 O2 F2\n1.0\n0.000017 2.014742 2.014742\n-4.193845 0.040646 -4.070142\n-4.193846 -4.070141 0.040645\nLi V O F\n3 1 2 2\ndirect\n0.999749 0.500655 0.000589 Li\n-0.000155 0.500588 0.500588 Li\n0.999746 0.000586 0.500654 Li\n0.999777 0.000643 0.000646 V\n0.499787 0.762355 0.238933 O\n0.499787 0.238934 0.762354 O\n0.493934 0.247716 0.247716 F\n0.505667 0.753583 0.753582 F\n",
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],
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"volume": 69.46804497481244,
"volume_molar": 5.22932931450414,
"formula_full": "Li3 V1 O2 F2",
"formula_reduced": "Li3V(OF)2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 65
},
{
"id": "jvasp-112346",
"created_at": "2022-09-04T14:38:26.492531Z",
"updated_at": "2022-09-04T14:38:26.492542Z",
"structure_string": "Sr1 Fe3 Bi2 O9\n1.0\n5.443975 -0.000000 0.000000\n-2.721986 4.714621 0.000000\n-0.000000 -0.000000 6.657396\nSr Fe Bi O\n1 3 2 9\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.349895 Fe\n0.333333 0.666666 0.650105 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.871997 Bi\n0.333333 0.666666 0.128004 Bi\n0.829574 0.170427 0.154974 O\n0.500000 0.500000 0.500000 O\n0.170426 0.829573 0.845026 O\n-0.000000 0.500000 0.500000 O\n0.659145 0.829573 0.845026 O\n0.340855 0.170427 0.154974 O\n0.829573 0.659145 0.154974 O\n0.500000 0.000000 0.500000 O\n0.170427 0.340855 0.845026 O\n",
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],
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"formula_full": "Sr1 Fe3 Bi2 O9",
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}
]
}