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{
"id": "mp-757072",
"created_at": "2022-09-04T14:47:38.782096Z",
"structure_string": "Li3 Mn1 Fe2 O6\n1.0\n1.515898 6.423052 0.000000\n-1.515898 6.423052 0.000000\n0.000000 1.471613 5.867968\nLi Mn Fe O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.663126 0.663126 0.668352 Li\n0.336874 0.336874 0.331648 Li\n0.000000 0.000000 0.500000 Mn\n0.664519 0.664519 0.162833 Fe\n0.335481 0.335481 0.837167 Fe\n0.157700 0.157700 0.405790 O\n0.827513 0.827513 0.072909 O\n0.842300 0.842300 0.594210 O\n0.495268 0.495268 0.745339 O\n0.504732 0.504732 0.254661 O\n0.172487 0.172487 0.927091 O\n",
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{
"id": "mp-757071",
"created_at": "2022-09-04T14:45:53.821427Z",
"structure_string": "Li3 Fe4 Sn1 O8\n1.0\n3.083419 5.205872 0.000000\n-3.083419 5.205872 0.000000\n0.000000 3.647381 5.071478\nLi Fe Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Sn\n0.256110 0.256110 0.263070 O\n0.242488 0.744278 0.775335 O\n0.744278 0.242488 0.775335 O\n0.753370 0.753370 0.247061 O\n0.246630 0.246630 0.752939 O\n0.255722 0.757512 0.224665 O\n0.757512 0.255722 0.224665 O\n0.743890 0.743890 0.736930 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Sn",
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"density_atomic": 0.09827191322949409,
"volume": 162.81355958375664,
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"formula_full": "Li3 Fe4 Sn1 O8",
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"formula_anonymous": "AB3C4D8",
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"updated_at": "2021-11-28T01:37:13.753000Z",
"spacegroup": 12
},
{
"id": "mp-757070",
"created_at": "2022-09-04T14:45:01.847080Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n9.370404 -2.880220 0.000000\n9.370404 2.880220 0.000000\n8.485099 0.000000 4.909505\nBa Ca I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.618934 0.618934 0.618934 I\n0.869120 0.869120 0.869120 I\n0.130880 0.130880 0.130880 I\n0.381066 0.381066 0.381066 I\n",
"nsites": 6,
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"elements": [
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"density": 4.2924228196273235,
"density_atomic": 0.022641206755165517,
"volume": 265.00354265044285,
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"formula_full": "Ba1 Ca1 I4",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -21.31251789,
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"energy_uncorrected": -19.79651789,
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"updated_at": "2021-11-28T01:36:52.335000Z",
"spacegroup": 166
},
{
"id": "mp-757069",
"created_at": "2022-09-04T14:39:45.733423Z",
"structure_string": "Li3 V1 Fe3 O8\n1.0\n10.434532 -0.035677 -0.021796\n8.741758 5.697580 -0.021796\n13.959024 4.121476 2.517941\nLi V Fe O\n3 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.258492 O\n0.000000 0.522674 0.245622 O\n0.522674 0.000000 0.245622 O\n0.000000 0.000000 0.741508 O\n0.477326 0.477326 0.290969 O\n0.000000 0.477326 0.754378 O\n0.477326 0.000000 0.754378 O\n0.522674 0.522674 0.709031 O\n",
"nsites": 15,
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"elements": [
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"Fe",
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],
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"density_atomic": 0.09843987184779462,
"volume": 152.37728085620267,
"volume_molar": 6.117582892947373,
"formula_full": "Li3 V1 Fe3 O8",
"formula_reduced": "Li3VFe3O8",
"formula_anonymous": "AB3C3D8",
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"updated_at": "2021-11-28T01:34:33.360000Z",
"spacegroup": 166
},
{
"id": "mp-757068",
"created_at": "2022-09-04T14:39:15.207951Z",
"structure_string": "Li4 Cr1 Ni3 P4 O16\n1.0\n6.038901 0.000000 0.000000\n0.000000 4.742212 0.000000\n0.000000 0.087369 10.161225\nLi Cr Ni P O\n4 1 3 4 16\ndirect\n0.247741 0.006046 0.002163 Li\n0.752259 0.006046 0.002163 Li\n0.753839 0.498338 0.497761 Li\n0.246161 0.498338 0.497761 Li\n0.500000 0.958402 0.718948 Cr\n0.000000 0.018684 0.275894 Ni\n0.000000 0.480652 0.776966 Ni\n0.500000 0.520140 0.223483 Ni\n0.500000 0.082085 0.404923 P\n0.500000 0.417676 0.906413 P\n0.000000 0.585332 0.094125 P\n0.000000 0.915681 0.592790 P\n0.500000 0.197893 0.547713 O\n0.294810 0.222201 0.334793 O\n0.705190 0.222201 0.334793 O\n0.000000 0.239449 0.598523 O\n0.000000 0.261158 0.100851 O\n0.291833 0.285184 0.838909 O\n0.708167 0.285184 0.838909 O\n0.500000 0.302382 0.050739 O\n0.000000 0.704105 0.951369 O\n0.795823 0.724343 0.165969 O\n0.204177 0.724343 0.165969 O\n0.500000 0.742776 0.899053 O\n0.500000 0.757866 0.400910 O\n0.800361 0.771272 0.664238 O\n0.199639 0.771272 0.664238 O\n0.000000 0.800954 0.449631 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P",
"density": 3.6277216407818247,
"density_atomic": 0.09622171387341844,
"volume": 290.99460893862846,
"volume_molar": 6.258608912248481,
"formula_full": "Li4 Cr1 Ni3 P4 O16",
"formula_reduced": "Li4CrNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -202.92649271,
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"updated_at": "2021-11-28T01:34:41.393000Z",
"spacegroup": 6
},
{
"id": "mp-757067",
"created_at": "2022-09-04T14:42:49.351364Z",
"structure_string": "Fe2 P2 H2 O10\n1.0\n5.254279 0.000000 0.000000\n-0.668912 5.277941 0.000000\n-2.446383 -2.450646 6.495040\nFe P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.667154 0.348282 0.228839 P\n0.332846 0.651718 0.771161 P\n0.351020 0.027900 0.326024 H\n0.648980 0.972100 0.673976 H\n0.854806 0.033417 0.726599 O\n0.709876 0.192952 0.381472 O\n0.291486 0.346451 0.660567 O\n0.367055 0.234770 0.065145 O\n0.878307 0.319121 0.122733 O\n0.121693 0.680879 0.877267 O\n0.632945 0.765230 0.934855 O\n0.708514 0.653549 0.339433 O\n0.290124 0.807048 0.618528 O\n0.145194 0.966583 0.273401 O\n",
"nsites": 16,
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"elements": [
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"P",
"H",
"O"
],
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"density": 3.0943746814695157,
"density_atomic": 0.08883016966187227,
"volume": 180.11898503518822,
"volume_molar": 6.779386758938982,
"formula_full": "Fe2 P2 H2 O10",
"formula_reduced": "FePHO5",
"formula_anonymous": "ABCD5",
"energy": -114.33130586,
"energy_per_atom": -7.14570661625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.258000Z",
"spacegroup": 2
},
{
"id": "mp-757066",
"created_at": "2022-09-04T14:40:30.090779Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n3.749108 3.646638 0.000000\n-3.749108 3.646638 0.000000\n0.000000 0.109754 6.465932\nLi Co Si O\n3 2 2 8\ndirect\n0.172495 0.825716 0.505633 Li\n0.316795 0.316795 0.265221 Li\n0.825716 0.172495 0.505633 Li\n0.197030 0.810915 0.994277 Co\n0.810915 0.197030 0.994277 Co\n0.688252 0.688252 0.256702 Si\n0.326336 0.326336 0.742584 Si\n0.826426 0.826426 0.044810 O\n0.371475 0.721978 0.239547 O\n0.811157 0.811157 0.455712 O\n0.267431 0.632791 0.757228 O\n0.721978 0.371475 0.239547 O\n0.204559 0.204559 0.536622 O\n0.632791 0.267431 0.757228 O\n0.192046 0.192046 0.963009 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.032324498175423,
"density_atomic": 0.08484173201547819,
"volume": 176.79978524322746,
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"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
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"energy": -105.95148827,
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"updated_at": "2021-11-28T01:34:59.321000Z",
"spacegroup": 8
},
{
"id": "mp-757065",
"created_at": "2022-09-04T14:45:16.986864Z",
"structure_string": "Mn1 Sb4 O12\n1.0\n5.503332 -0.023405 0.032683\n6.158623 9.109216 0.074093\n6.197520 6.204914 4.245231\nMn Sb O\n1 4 12\ndirect\n0.311668 0.001002 0.290114 Mn\n0.018345 0.001098 0.969885 Sb\n0.955359 0.496011 0.009850 Sb\n0.493685 0.988786 0.513468 Sb\n0.484703 0.508241 0.472992 Sb\n0.356879 0.285752 0.120161 O\n0.252067 0.154304 0.574916 O\n0.100202 0.314274 0.744513 O\n0.906145 0.172182 0.228306 O\n0.380007 0.824513 0.091637 O\n0.749069 0.354879 0.384784 O\n0.214190 0.661403 0.585416 O\n0.586816 0.175073 0.890747 O\n0.119139 0.837499 0.686516 O\n0.865161 0.686894 0.234948 O\n0.682837 0.885164 0.359191 O\n0.583032 0.652923 0.901857 O\n",
"nsites": 17,
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],
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"density": 5.795669555847594,
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"volume": 210.2927453202032,
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"formula_full": "Mn1 Sb4 O12",
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"formula_anonymous": "AB4C12",
"energy": -114.44898872,
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"updated_at": "2021-11-28T01:36:58.690000Z",
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{
"id": "mp-757064",
"created_at": "2022-09-04T14:47:55.445795Z",
"structure_string": "Ti1 Mn5 O12\n1.0\n4.403569 2.538422 0.000000\n-4.403569 2.538422 0.000000\n0.000000 0.001333 9.714859\nTi Mn O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.833288 0.166712 0.500000 Mn\n0.333328 0.666672 0.000000 Mn\n0.666672 0.333328 0.000000 Mn\n0.166712 0.833288 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.999911 0.339386 0.899923 O\n0.660614 0.000089 0.100077 O\n0.833197 0.499969 0.598316 O\n0.499969 0.833197 0.598316 O\n0.500031 0.166803 0.401684 O\n0.833590 0.833590 0.401528 O\n0.166803 0.500031 0.401684 O\n0.339386 0.999911 0.899923 O\n0.660433 0.660433 0.899865 O\n0.000089 0.660614 0.100077 O\n0.339567 0.339567 0.100135 O\n0.166410 0.166410 0.598472 O\n",
"nsites": 18,
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"elements": [
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"density": 3.9340653962253174,
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"volume": 217.18764996950003,
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"formula_full": "Ti1 Mn5 O12",
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"formula_anonymous": "AB5C12",
"energy": -149.6885106,
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"spacegroup": 12
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{
"id": "mp-757063",
"created_at": "2022-09-04T14:46:09.086737Z",
"structure_string": "Li4 Ni8 O12\n1.0\n-1.676626 4.088338 2.503205\n-0.838506 4.348131 -2.511804\n-8.442541 -4.096251 -2.506363\nLi Ni O\n4 8 12\ndirect\n0.911118 0.677746 0.750016 Li\n0.252138 0.995773 0.750016 Li\n0.422218 0.655581 0.249986 Li\n0.081190 0.337571 0.249986 Li\n0.581581 0.336808 0.749989 Ni\n0.833301 0.332530 0.499610 Ni\n0.500044 0.000854 0.500317 Ni\n0.166697 0.666591 0.499987 Ni\n0.751709 0.996613 0.250015 Ni\n0.666708 0.666594 0.000013 Ni\n0.334086 0.332568 0.000383 Ni\n0.999186 0.000822 0.999675 Ni\n0.936163 0.357579 0.883982 O\n0.620089 0.014563 0.875089 O\n0.317134 0.664080 0.884894 O\n0.518773 0.664070 0.615102 O\n0.865362 0.014536 0.624893 O\n0.206258 0.357580 0.616017 O\n0.814570 0.669268 0.384893 O\n0.468010 0.318788 0.375106 O\n0.127033 0.975735 0.383992 O\n0.713216 0.318760 0.124914 O\n0.397232 0.975735 0.116011 O\n0.016186 0.669258 0.115115 O\n",
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"formula_full": "Li4 Ni8 O12",
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{
"id": "mp-757062",
"created_at": "2022-09-04T14:44:04.293260Z",
"structure_string": "Li4 Nb3 V3 Sn2 O16\n1.0\n6.094791 0.024230 0.014677\n-3.026411 5.242357 -0.000024\n0.021427 0.012367 10.145500\nLi Nb V Sn O\n4 3 3 2 16\ndirect\n0.334591 0.667339 0.903477 Li\n0.007518 0.003760 0.990758 Li\n0.011018 0.005497 0.490970 Li\n0.672317 0.336147 0.390884 Li\n0.662733 0.831439 0.217195 Nb\n0.821303 0.640452 0.713471 Nb\n0.821297 0.180873 0.713477 Nb\n0.171601 0.820489 0.212759 V\n0.171598 0.351105 0.212786 V\n0.348779 0.174402 0.713232 V\n0.323841 0.661909 0.490100 Sn\n0.648880 0.324506 0.996379 Sn\n0.154359 0.831818 0.598932 O\n0.039882 0.519826 0.344402 O\n0.355064 0.677413 0.100059 O\n0.998046 0.999073 0.307469 O\n0.996053 0.998034 0.806742 O\n0.154346 0.322520 0.598922 O\n0.492891 0.966423 0.340996 O\n0.492935 0.526522 0.340956 O\n0.312808 0.156470 0.098146 O\n0.669213 0.834608 0.596911 O\n0.525994 0.495841 0.843989 O\n0.526004 0.030226 0.844017 O\n0.664727 0.332384 0.585432 O\n0.827041 0.670639 0.102119 O\n0.968121 0.484077 0.851116 O\n0.827040 0.156508 0.102146 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Sn",
"O"
],
"chemical_system": "Li-Nb-O-Sn-V",
"density": 4.869248759074619,
"density_atomic": 0.08618000348944933,
"volume": 324.9013560718633,
"volume_molar": 6.987863212070147,
"formula_full": "Li4 Nb3 V3 Sn2 O16",
"formula_reduced": "Li4Nb3V3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.30109963,
"energy_per_atom": -7.9393249867857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.20909963,
"band_gap": 0.1234000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.183000Z",
"spacegroup": 8
},
{
"id": "mp-757061",
"created_at": "2022-09-04T14:39:16.887947Z",
"structure_string": "Mn4 Fe1 O8\n1.0\n2.911598 5.173203 0.000000\n-2.911598 5.173203 0.000000\n0.000000 3.311375 5.119136\nMn Fe O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.727576 0.727576 0.810118 O\n0.720365 0.227771 0.802782 O\n0.227771 0.720365 0.802782 O\n0.254204 0.254204 0.784620 O\n0.745796 0.745796 0.215380 O\n0.772229 0.279635 0.197218 O\n0.279635 0.772229 0.197218 O\n0.272424 0.272424 0.189882 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.3458472658135365,
"density_atomic": 0.08429964697253414,
"volume": 154.21179645314007,
"volume_molar": 7.14373188533291,
"formula_full": "Mn4 Fe1 O8",
"formula_reduced": "Mn4FeO8",
"formula_anonymous": "AB4C8",
"energy": -108.28764185,
"energy_per_atom": -8.329818603846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.86364185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.815000Z",
"spacegroup": 12
}
]
}