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{
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"results": [
{
"id": "mp-756260",
"created_at": "2022-09-04T14:43:53.135869Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n4.284430 3.047370 0.000000\n-4.284430 3.047370 0.000000\n0.000000 2.959160 8.968004\nLi Fe O F\n6 4 2 10\ndirect\n0.458887 0.541113 0.000000 Li\n0.877768 0.465257 0.155536 Li\n0.206086 0.793914 0.500000 Li\n0.782747 0.872900 0.351655 Li\n0.127100 0.217253 0.648345 Li\n0.534743 0.122232 0.844464 Li\n0.953422 0.046578 0.000000 Fe\n0.704461 0.295539 0.500000 Fe\n0.376525 0.970070 0.152517 Fe\n0.029930 0.623475 0.847483 Fe\n0.704565 0.295435 0.000000 O\n0.205554 0.794446 0.000000 O\n0.111846 0.211775 0.167379 F\n0.470036 0.529964 0.500000 F\n0.642187 0.722944 0.163205 F\n0.028862 0.661462 0.336845 F\n0.338538 0.971138 0.663155 F\n0.547716 0.095506 0.336083 F\n0.938770 0.061230 0.500000 F\n0.788225 0.888154 0.832621 F\n0.904494 0.452284 0.663917 F\n0.277056 0.357813 0.836795 F\n",
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"elements": [
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"chemical_system": "F-Fe-Li-O",
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"volume": 234.1768869530052,
"volume_molar": 6.41020989077093,
"formula_full": "Li6 Fe4 O2 F10",
"formula_reduced": "Li3Fe2OF5",
"formula_anonymous": "AB2C3D5",
"energy": -131.51849980999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.621000Z",
"spacegroup": 22
},
{
"id": "mp-756261",
"created_at": "2022-09-04T14:45:39.283438Z",
"structure_string": "Ni6 O2 F10\n1.0\n5.627207 0.000000 0.000000\n1.703759 5.370117 0.000000\n2.226127 1.628455 6.795773\nNi O F\n6 2 10\ndirect\n0.333750 0.341489 0.162376 Ni\n0.338111 0.339671 0.667565 Ni\n0.663967 0.668088 0.340115 Ni\n0.654797 0.663182 0.832294 Ni\n0.999671 0.002590 0.500018 Ni\n0.008679 0.988133 0.999560 Ni\n0.562258 0.567661 0.630791 O\n0.304484 0.692973 0.997711 O\n0.361883 0.975208 0.329615 F\n0.025784 0.639329 0.670350 F\n0.105330 0.104936 0.699944 F\n0.433933 0.435534 0.368273 F\n0.763453 0.762203 0.038107 F\n0.900153 0.898886 0.298402 F\n0.232836 0.230364 0.964890 F\n0.637794 0.030889 0.666975 F\n0.969196 0.364587 0.333686 F\n0.703924 0.294278 0.999327 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.6425206530299805,
"density_atomic": 0.08765102564885337,
"volume": 205.3598331194824,
"volume_molar": 6.870587897197961,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.67023962,
"energy_per_atom": -5.537235534444445,
"energy_above_hull": null,
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"energy_uncorrected": -78.43023962,
"band_gap": 0.6937,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.948000Z",
"spacegroup": 1
},
{
"id": "mp-756262",
"created_at": "2022-09-04T14:39:09.329734Z",
"structure_string": "K4 Li16 Cr4 O20\n1.0\n-0.980029 2.655811 4.841448\n-7.338310 -5.825011 -0.168797\n8.285357 -3.135196 5.240562\nK Li Cr O\n4 16 4 20\ndirect\n0.526078 0.916466 0.329261 K\n0.026077 0.416513 0.829253 K\n0.973959 0.583471 0.170714 K\n0.473970 0.083528 0.670747 K\n0.338723 0.778735 0.863687 Li\n0.838701 0.278752 0.363697 Li\n0.161289 0.721263 0.636310 Li\n0.661286 0.221260 0.136299 Li\n0.606696 0.939560 0.064295 Li\n0.106719 0.439570 0.564303 Li\n0.893279 0.560435 0.435702 Li\n0.393300 0.060441 0.935697 Li\n0.363987 0.265199 0.352110 Li\n0.863972 0.765178 0.852105 Li\n0.136027 0.234818 0.147887 Li\n0.636018 0.734796 0.647891 Li\n0.528171 0.650236 0.025452 Li\n0.028181 0.150241 0.525449 Li\n0.971819 0.849758 0.474546 Li\n0.471829 0.349760 0.974550 Li\n0.570960 0.438620 0.658977 Cr\n0.429011 0.561383 0.341121 Cr\n0.070958 0.938633 0.158924 Cr\n0.929044 0.061393 0.841067 Cr\n0.367772 0.591405 0.679006 O\n0.867754 0.091412 0.179018 O\n0.132238 0.908592 0.820976 O\n0.632242 0.408603 0.320994 O\n0.337276 0.086574 0.146765 O\n0.837265 0.586545 0.646737 O\n0.162702 0.413429 0.353250 O\n0.662721 0.913432 0.853229 O\n0.288295 0.784671 0.056693 O\n0.788312 0.284649 0.556678 O\n0.211679 0.715340 0.443313 O\n0.711704 0.215336 0.943318 O\n0.331697 0.284048 0.554245 O\n0.831748 0.784058 0.054267 O\n0.168264 0.215939 0.945733 O\n0.668246 0.715946 0.445743 O\n0.039386 0.950933 0.331849 O\n0.539437 0.450942 0.831769 O\n0.460598 0.549070 0.168219 O\n0.960611 0.049069 0.668152 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.787134418932314,
"density_atomic": 0.09284619564274711,
"volume": 473.9020236144394,
"volume_molar": 6.486147028761359,
"formula_full": "K4 Li16 Cr4 O20",
"formula_reduced": "KLi4CrO5",
"formula_anonymous": "ABC4D5",
"energy": -262.21472073,
"energy_per_atom": -5.959425471136364,
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"updated_at": "2021-11-28T01:34:39.621000Z",
"spacegroup": 2
},
{
"id": "mp-756263",
"created_at": "2022-09-04T14:39:27.905015Z",
"structure_string": "Li4 V3 Ni2 Sn3 O16\n1.0\n6.071368 0.031818 0.046500\n-3.008193 5.195346 -0.006460\n0.072775 0.030299 9.700119\nLi V Ni Sn O\n4 3 2 3 16\ndirect\n0.345797 0.673770 0.887696 Li\n0.976015 0.985637 0.993765 Li\n0.980648 0.990390 0.502393 Li\n0.670553 0.333932 0.393677 Li\n0.665098 0.831266 0.210600 V\n0.833316 0.175748 0.710602 V\n0.840410 0.653472 0.714936 V\n0.337870 0.670268 0.487244 Ni\n0.669151 0.335746 0.984558 Ni\n0.173501 0.833637 0.215738 Sn\n0.172427 0.338819 0.215209 Sn\n0.338436 0.170755 0.715558 Sn\n0.144635 0.823778 0.603836 O\n0.036122 0.517305 0.344512 O\n0.349388 0.673932 0.097022 O\n0.983288 0.991687 0.318599 O\n0.985474 0.992914 0.810554 O\n0.144129 0.322680 0.604590 O\n0.492862 0.963175 0.337181 O\n0.494955 0.532029 0.335773 O\n0.310726 0.155208 0.090553 O\n0.685907 0.845620 0.617584 O\n0.539777 0.496226 0.834305 O\n0.541174 0.047306 0.834591 O\n0.679004 0.339626 0.599516 O\n0.823154 0.674163 0.107424 O\n0.966019 0.487212 0.831901 O\n0.820163 0.143998 0.107921 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn-V",
"density": 4.924605432446342,
"density_atomic": 0.09124168800415551,
"volume": 306.87726863103154,
"volume_molar": 6.600207527644301,
"formula_full": "Li4 V3 Ni2 Sn3 O16",
"formula_reduced": "Li4V3Ni2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.52005296,
"energy_per_atom": -7.01857332,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.951000Z",
"spacegroup": 8
},
{
"id": "mp-756264",
"created_at": "2022-09-04T14:44:09.179089Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n-5.180813 0.000000 0.000000\n2.378639 5.513298 0.000000\n-0.026997 -2.518687 -8.774336\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.250057 0.671964 0.183671 Li\n0.755775 0.679856 0.687171 Li\n0.243669 0.323403 0.313389 Li\n0.747260 0.325624 0.814518 Li\n0.787360 0.767095 0.376045 Mn\n0.292674 0.766349 0.876621 Fe\n0.712371 0.233606 0.127678 Fe\n0.212536 0.243943 0.629392 Fe\n0.775959 0.738008 0.036011 B\n0.273300 0.742034 0.539660 B\n0.726023 0.260359 0.462523 B\n0.225949 0.256643 0.961380 B\n0.555688 0.820973 0.060284 O\n0.059521 0.829861 0.567139 O\n0.362463 0.702547 0.395083 O\n0.882537 0.678986 0.153541 O\n0.383664 0.681896 0.655661 O\n0.125961 0.290016 0.101946 O\n0.873391 0.706493 0.894451 O\n0.612087 0.309271 0.341176 O\n0.117696 0.316676 0.843549 O\n0.630343 0.297683 0.603434 O\n0.948419 0.181375 0.439011 O\n0.445297 0.175338 0.936669 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2165572791237955,
"density_atomic": 0.095760762745174,
"volume": 250.62457014743768,
"volume_molar": 6.288735163926515,
"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -185.23717863,
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"energy_uncorrected": -168.55717863,
"band_gap": 0.0621999999999998,
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"updated_at": "2021-11-28T01:36:31.267000Z",
"spacegroup": 1
},
{
"id": "mp-756265",
"created_at": "2022-09-04T14:41:33.129935Z",
"structure_string": "Mn4 Cu1 O8\n1.0\n2.908219 5.260350 0.000000\n-2.908219 5.260350 0.000000\n0.000000 3.336665 5.006105\nMn Cu 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 Cu\n0.737412 0.737412 0.801518 O\n0.720226 0.222131 0.802003 O\n0.222131 0.720226 0.802003 O\n0.257509 0.257509 0.779456 O\n0.742491 0.742491 0.220544 O\n0.777869 0.279774 0.197997 O\n0.279774 0.777869 0.197997 O\n0.262588 0.262588 0.198482 O\n",
"nsites": 13,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Mn-O",
"density": 4.4589142264104185,
"density_atomic": 0.08487341044180306,
"volume": 153.1692897967613,
"volume_molar": 7.095438640502525,
"formula_full": "Mn4 Cu1 O8",
"formula_reduced": "Mn4CuO8",
"formula_anonymous": "AB4C8",
"energy": -101.95999009,
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"updated_at": "2021-11-28T01:35:29.879000Z",
"spacegroup": 12
},
{
"id": "mp-756266",
"created_at": "2022-09-04T14:45:22.998868Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n2.954728 -5.117755 -0.000230\n4.445234 5.978514 4.878733\n-4.442178 0.847349 4.884277\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000001 0.499900 0.500102 Li\n0.000001 0.999901 0.000103 Li\n0.499997 0.500099 0.499899 Li\n0.499995 0.000100 0.999900 Li\n0.249996 0.250000 0.749997 Li\n0.250000 0.750000 0.250000 Li\n0.749995 0.250000 0.749996 Li\n0.749996 0.750000 0.250000 Li\n0.251262 0.999998 0.500006 Cr\n0.000043 0.250773 0.249337 Cr\n0.999913 0.749231 0.750657 Cr\n0.248735 0.500005 0.999999 Cr\n0.500080 0.750759 0.749346 Cr\n0.499964 0.249237 0.250652 Cr\n0.749291 0.499993 0.999990 Ga\n0.750707 0.000007 0.500006 Ga\n0.636819 0.258812 0.015310 O\n0.637257 0.758799 0.515319 O\n0.862748 0.741190 0.984695 O\n0.863186 0.241199 0.484678 O\n0.137878 0.258026 0.015905 O\n0.136012 0.758013 0.515931 O\n0.363989 0.741977 0.984083 O\n0.362121 0.241978 0.484087 O\n0.387746 0.508878 0.767097 O\n0.388526 0.007272 0.266219 O\n0.111478 0.492739 0.233775 O\n0.112249 0.991111 0.732908 O\n0.611772 0.491116 0.232907 O\n0.615035 0.992721 0.733784 O\n0.884963 0.507270 0.766217 O\n0.888242 0.008899 0.267095 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.278789725795278,
"density_atomic": 0.10807640022527837,
"volume": 296.0868416536639,
"volume_molar": 5.5721144925693595,
"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.65339938,
"energy_per_atom": -7.332918730625,
"energy_above_hull": null,
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"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.610000Z",
"spacegroup": 12
},
{
"id": "mp-756267",
"created_at": "2022-09-04T14:44:56.511591Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n4.540729 2.570244 0.000000\n-4.540729 2.570244 0.000000\n0.000000 1.937214 9.905016\nLi Nb Fe O\n5 2 5 12\ndirect\n0.167018 0.316135 0.744238 Li\n0.315637 0.176081 0.258398 Li\n0.683865 0.832982 0.255762 Li\n0.823919 0.684363 0.741602 Li\n0.923670 0.076330 0.500000 Li\n0.249901 0.750099 0.500000 Nb\n0.735662 0.264338 0.000000 Nb\n0.087577 0.912423 0.000000 Fe\n0.996256 0.499525 0.264751 Fe\n0.500475 0.003744 0.735249 Fe\n0.442676 0.557324 0.000000 Fe\n0.590512 0.409488 0.500000 Fe\n0.974565 0.804386 0.377347 O\n0.195614 0.025435 0.622653 O\n0.121587 0.618192 0.878476 O\n0.381808 0.878413 0.121524 O\n0.290318 0.467006 0.378936 O\n0.532994 0.709682 0.621064 O\n0.478563 0.295805 0.861163 O\n0.704195 0.521437 0.138837 O\n0.619208 0.112132 0.378870 O\n0.887868 0.380792 0.621130 O\n0.785655 0.967738 0.882982 O\n0.032262 0.214345 0.117018 O\n",
"nsites": 24,
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"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.968257368206478,
"density_atomic": 0.10380687746139099,
"volume": 231.19855434363055,
"volume_molar": 5.801292657357719,
"formula_full": "Li5 Nb2 Fe5 O12",
"formula_reduced": "Li5Nb2Fe5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -181.91185413,
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"updated_at": "2021-11-28T01:36:42.442000Z",
"spacegroup": 5
},
{
"id": "mp-756268",
"created_at": "2022-09-04T14:43:49.786566Z",
"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.009291 -0.000013 4.740885\n10.297129 0.000041 0.024122\n0.000024 6.006667 -0.000015\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.999956 0.999985 0.000019 Li\n0.999956 0.999986 0.499980 Li\n0.500005 0.500016 0.000024 Li\n0.500005 0.500015 0.499974 Li\n0.024223 0.722888 0.749998 Fe\n0.975615 0.277044 0.250001 Fe\n0.483944 0.220349 0.749995 Ni\n0.516257 0.779694 0.250016 Ni\n0.418446 0.091259 0.249998 P\n0.581498 0.908767 0.750004 P\n0.917121 0.402727 0.750001 P\n0.082898 0.597257 0.249997 P\n0.705271 0.048788 0.749996 O\n0.294678 0.951239 0.250004 O\n0.742125 0.093485 0.250000 O\n0.257829 0.906473 0.749998 O\n0.241440 0.397485 0.750000 O\n0.758557 0.602521 0.249999 O\n0.203105 0.456891 0.249999 O\n0.796817 0.543072 0.750000 O\n0.283007 0.162540 0.043689 O\n0.283005 0.162544 0.456300 O\n0.717072 0.837521 0.543694 O\n0.717068 0.837525 0.956318 O\n0.778228 0.331672 0.545904 O\n0.778230 0.331672 0.954099 O\n0.221821 0.668292 0.045892 O\n0.221824 0.668292 0.454101 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
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"density": 3.6057425455595893,
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