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"results": [
{
"id": "jvasp-43184",
"created_at": "2022-09-04T14:36:58.531698Z",
"updated_at": "2022-09-04T14:36:58.531726Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n-2.922712 0.011436 -0.007288\n1.427157 4.905855 -0.033081\n-0.039383 -1.850009 -9.911652\nLi Fe O F\n6 2 2 6\ndirect\n0.756327 0.507918 0.131914 Li\n0.498201 0.001483 0.249991 Li\n0.498132 0.001386 0.749966 Li\n0.989026 -0.002302 0.496339 Li\n0.240043 0.495010 0.368078 Li\n0.007330 0.005157 0.003631 Li\n0.718534 0.487463 0.646454 Fe\n0.277815 0.515354 0.853522 Fe\n0.904770 0.776689 0.821003 O\n0.091553 0.226121 0.678971 O\n0.871493 0.749139 0.311387 F\n0.610945 0.244330 0.428161 F\n0.633930 0.268349 0.951498 F\n0.124931 0.253809 0.188610 F\n0.385463 0.758602 0.071829 F\n0.362437 0.734529 0.548495 F\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.11229982752797828,
"volume": 142.47573083773236,
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"formula_full": "Li6 Fe2 O2 F6",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 2
},
{
"id": "jvasp-42258",
"created_at": "2022-09-04T14:37:55.980945Z",
"updated_at": "2022-09-04T14:37:55.980975Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n4.977268 -0.003372 -0.013007\n-0.764735 6.390240 -0.104134\n-1.835603 -2.433246 6.001510\nLi Fe O F\n2 4 3 8\ndirect\n0.669928 0.195521 0.400586 Li\n0.330072 0.804478 0.599414 Li\n0.908267 0.248514 0.969670 Fe\n0.345489 0.374857 0.780071 Fe\n0.654511 0.625143 0.219929 Fe\n0.091734 0.751485 0.030330 Fe\n0.728997 0.530327 0.943602 O\n0.271003 0.469673 0.056398 O\n0.000000 0.000000 0.000000 O\n0.050459 0.796701 0.344116 F\n0.473961 0.113800 0.809014 F\n0.949541 0.203299 0.655884 F\n0.379277 0.285961 0.500509 F\n0.789833 0.368382 0.250616 F\n0.210167 0.631617 0.749384 F\n0.620723 0.714038 0.499492 F\n0.526039 0.886200 0.190986 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.8329091539382976,
"density_atomic": 0.08974310441448527,
"volume": 189.4295958548996,
"volume_molar": 6.710421707930106,
"formula_full": "Li2 Fe4 O3 F8",
"formula_reduced": "Li2Fe4O3F8",
"formula_anonymous": "A2B3C4D8",
"energy_above_hull": 1.4372091035294114,
"spacegroup": 2
},
{
"id": "jvasp-42685",
"created_at": "2022-09-04T14:37:29.910703Z",
"updated_at": "2022-09-04T14:37:29.910719Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.904447 -0.000000 -0.000000\n0.000000 5.904447 -0.000000\n0.000000 -0.000000 8.384726\nLi Fe O F\n8 4 4 12\ndirect\n0.241300 0.254095 0.374982 Li\n0.254095 0.758701 0.124982 Li\n0.263148 0.496236 0.744484 Li\n0.503764 0.263148 0.994484 Li\n0.496236 0.736853 0.494484 Li\n0.736853 0.503764 0.244484 Li\n0.745905 0.241300 0.624982 Li\n0.758701 0.745905 0.874982 Li\n0.018263 0.253867 0.017617 Fe\n0.981737 0.746134 0.517617 Fe\n0.253867 0.981737 0.767618 Fe\n0.746134 0.018263 0.267617 Fe\n0.975893 0.241116 0.237240 O\n0.758885 0.975893 0.487240 O\n0.241116 0.024108 0.987241 O\n0.024108 0.758885 0.737241 O\n0.014330 0.252795 0.759177 F\n0.252795 0.985671 0.509177 F\n0.252534 0.495276 0.991531 F\n0.241951 0.520775 0.499970 F\n0.479225 0.241951 0.749970 F\n0.495276 0.747467 0.741531 F\n0.504725 0.252534 0.241531 F\n0.520775 0.758049 0.249970 F\n0.747467 0.504725 0.491531 F\n0.758049 0.479225 0.999970 F\n0.747206 0.014330 0.009177 F\n0.985671 0.747206 0.259177 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.2430339225663953,
"density_atomic": 0.09578791034409163,
"volume": 292.3124630176995,
"volume_molar": 6.286952850696003,
"formula_full": "Li8 Fe4 O4 F12",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.7526999782142862,
"spacegroup": 76
},
{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 4.0795777843089605,
"density_atomic": 0.10162944958708374,
"volume": 177.11401639124543,
"volume_molar": 5.925586318205706,
"formula_full": "Li4 Fe4 O2 F8",
"formula_reduced": "Li2Fe2OF4",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.0753328477777775,
"spacegroup": 36
},
{
"id": "jvasp-116836",
"created_at": "2022-09-04T14:38:45.621155Z",
"updated_at": "2022-09-04T14:38:45.621184Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.682960 -0.011106 -1.053254\n-1.154814 5.623807 -1.018802\n-0.035843 -0.037564 6.193701\nLi Fe O F\n2 5 5 7\ndirect\n0.867251 0.676251 0.403532 Li\n0.323330 0.607275 0.137529 Li\n0.657734 0.384910 0.840990 Fe\n0.137698 0.328429 0.579344 Fe\n0.621300 0.149230 0.347359 Fe\n0.985489 0.010259 0.013799 Fe\n0.400603 0.860963 0.675260 Fe\n0.838871 0.403959 0.608064 O\n0.402941 0.579815 0.776186 O\n0.957891 0.125566 0.315514 O\n0.391064 0.157449 0.575095 O\n0.667227 0.043560 0.882248 O\n0.118831 0.316474 0.959092 F\n0.182108 0.616211 0.398826 F\n0.580287 0.403310 0.177272 F\n0.059848 0.885273 0.712143 F\n0.613905 0.825983 0.430203 F\n0.873222 0.678053 0.042417 F\n0.320411 0.947034 0.125141 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 4.257396655329475,
"density_atomic": 0.09625392324665814,
"volume": 197.39455140245065,
"volume_molar": 6.256514598961123,
"formula_full": "Li2 Fe5 O5 F7",
"formula_reduced": "Li2Fe5O5F7",
"formula_anonymous": "A2B5C5D7",
"energy_above_hull": 1.8582829988157896,
"spacegroup": 1
},
{
"id": "jvasp-112822",
"created_at": "2022-09-04T14:38:44.439691Z",
"updated_at": "2022-09-04T14:38:44.439735Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.398554 0.034157 -0.985384\n-1.048382 5.484273 -0.845413\n0.136343 0.291554 6.660006\nLi Fe O F\n3 4 3 9\ndirect\n0.040885 0.005002 0.032243 Li\n0.820822 0.634150 0.343186 Li\n0.262988 0.590740 0.142613 Li\n0.745740 0.433461 0.840612 Fe\n0.165116 0.353395 0.612685 Fe\n0.596963 0.145836 0.365889 Fe\n0.393159 0.860298 0.661984 Fe\n0.474053 0.584697 0.765779 O\n0.807492 0.355486 0.568805 O\n0.339910 0.121760 0.512609 O\n0.894722 0.669724 0.076438 F\n0.628944 0.095822 0.868230 F\n0.099858 0.333955 0.909118 F\n0.886178 0.147608 0.242414 F\n0.177222 0.612596 0.421868 F\n0.091539 0.853987 0.766227 F\n0.518418 0.406493 0.231613 F\n0.674496 0.867458 0.485797 F\n0.381483 0.927528 0.151905 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.8497997056586235,
"density_atomic": 0.09510129639778726,
"volume": 199.7869715732085,
"volume_molar": 6.332343499094633,
"formula_full": "Li3 Fe4 O3 F9",
"formula_reduced": "Li3Fe4(OF3)3",
"formula_anonymous": "A3B3C4D9",
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"spacegroup": 1
},
{
"id": "jvasp-112855",
"created_at": "2022-09-04T14:38:44.245526Z",
"updated_at": "2022-09-04T14:38:44.245564Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n6.313587 0.048413 0.720526\n0.552512 6.289551 0.720526\n0.001336 0.001233 5.038403\nLi Fe O F\n4 4 4 8\ndirect\n0.770894 0.597799 0.690593 Li\n0.597800 0.770893 0.190593 Li\n0.402201 0.229106 0.809408 Li\n0.229107 0.402200 0.309408 Li\n0.928910 0.071090 0.750000 Fe\n0.242023 0.757977 0.750000 Fe\n0.757978 0.242022 0.250001 Fe\n0.071091 0.928909 0.250001 Fe\n0.020542 0.190304 0.390356 O\n0.190304 0.020541 0.890356 O\n0.809696 0.979458 0.109645 O\n0.979459 0.809695 0.609645 O\n0.522814 0.715790 0.866385 F\n0.873376 0.350262 0.895592 F\n0.715791 0.522812 0.366385 F\n0.350263 0.873375 0.395592 F\n0.649738 0.126624 0.604408 F\n0.284210 0.477187 0.633616 F\n0.126625 0.649737 0.104409 F\n0.477187 0.284209 0.133616 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.879840410064136,
"density_atomic": 0.10003640881637246,
"volume": 199.92720886964406,
"volume_molar": 6.019948967834585,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-116818",
"created_at": "2022-09-04T14:38:44.497564Z",
"updated_at": "2022-09-04T14:38:44.497589Z",
"structure_string": "Li2 Fe4 O2 F10\n1.0\n8.785104 -0.017496 1.436223\n-7.509800 4.558647 1.436223\n-0.000167 -0.000594 5.288120\nLi Fe O F\n2 4 2 10\ndirect\n0.453843 0.546157 0.499999 Li\n0.220774 0.779226 -0.000001 Li\n0.963495 0.036504 0.500000 Fe\n0.620669 0.379331 0.500000 Fe\n0.288311 0.711690 0.499999 Fe\n0.042922 0.957079 -0.000001 Fe\n0.273116 0.193768 0.551120 O\n0.806232 0.726884 0.448879 O\n0.628841 0.868418 0.499050 F\n0.965545 0.554945 0.464575 F\n0.131583 0.371160 0.500948 F\n0.088008 0.507386 0.904617 F\n0.445055 0.034455 0.535424 F\n0.193661 0.266633 0.048548 F\n0.395634 0.138871 0.949562 F\n0.492615 0.911993 0.095381 F\n0.861129 0.604366 0.050437 F\n0.733367 0.806339 0.951450 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.612480692660703,
"density_atomic": 0.08526772276602457,
"volume": 211.09980911994293,
"volume_molar": 7.062626471830156,
"formula_full": "Li2 Fe4 O2 F10",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 0.9716151013888884,
"spacegroup": 5
},
{
"id": "jvasp-43720",
"created_at": "2022-09-04T14:38:14.124558Z",
"updated_at": "2022-09-04T14:38:14.124581Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n5.032151 -0.041969 -0.001430\n1.541425 4.819793 0.000858\n0.772138 2.408463 4.493815\nLi Fe O F\n4 2 4 2\ndirect\n0.500572 0.998599 0.498744 Li\n0.000574 0.498595 0.498704 Li\n0.500597 0.669110 0.157680 Li\n0.500611 0.328030 0.839807 Li\n0.000605 0.808217 0.879414 Fe\n0.000595 0.188919 0.118017 Fe\n0.765496 0.589338 0.834716 O\n0.235701 0.071813 0.834704 O\n0.235688 0.407819 0.162708 O\n0.765500 0.925342 0.162710 O\n0.742576 0.252054 0.498722 F\n0.258607 0.745102 0.498709 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.669110083564004,
"density_atomic": 0.10981674001950423,
"volume": 109.27295781926067,
"volume_molar": 5.483809443742754,
"formula_full": "Li4 Fe2 O4 F2",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.4076037970833335,
"spacegroup": 12
},
{
"id": "jvasp-43005",
"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7473332235687398,
"density_atomic": 0.08695279320436612,
"volume": 184.00788991786638,
"volume_molar": 6.925758837724851,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.4848861059375,
"spacegroup": 63
},
{
"id": "jvasp-44785",
"created_at": "2022-09-04T14:38:09.840004Z",
"updated_at": "2022-09-04T14:38:09.840028Z",
"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.549130 -0.007705 -0.020119\n0.120700 5.548684 -0.013638\n0.040333 0.029256 6.159074\nLi Fe O F\n8 2 6 2\ndirect\n0.122699 0.027050 0.303649 Li\n0.799305 0.827647 0.495041 Li\n0.804035 0.822947 0.995050 Li\n0.299944 0.639161 0.213963 Li\n0.121113 0.391398 0.489018 Li\n0.615263 0.323370 0.713711 Li\n0.367419 0.144991 0.989000 Li\n0.003252 0.146225 0.803338 Li\n0.663861 0.299768 0.250677 Fe\n0.276181 0.687474 0.750927 Fe\n0.162628 0.862303 0.989209 O\n0.141071 0.745264 0.480626 O\n0.265855 0.355164 0.767002 O\n0.331492 0.289773 0.267050 O\n0.721343 0.164572 0.980299 O\n0.838595 0.186233 0.488929 O\n0.666054 0.672681 0.238445 F\n0.649116 0.689469 0.738437 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 2.637312324300084,
"density_atomic": 0.09491040931905917,
"volume": 189.65253789486482,
"volume_molar": 6.34507932607839,
"formula_full": "Li8 Fe2 O6 F2",
"formula_reduced": "Li4FeO3F",
"formula_anonymous": "ABC3D4",
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"spacegroup": 9
},
{
"id": "jvasp-48722",
"created_at": "2022-09-04T14:36:12.352679Z",
"updated_at": "2022-09-04T14:36:12.352702Z",
"structure_string": "Li10 Fe2 O6 F2\n1.0\n-1.820950 -4.695181 -4.351729\n-1.820950 4.695181 -4.351729\n3.675426 0.000000 -2.915152\nLi Fe O F\n10 2 6 2\ndirect\n0.963516 0.546434 0.254484 Li\n0.467956 0.037878 0.743668 Li\n0.212121 0.782043 0.506333 Li\n0.268610 0.268610 0.241708 Li\n0.981390 0.981390 0.008292 Li\n0.037878 0.467956 0.743668 Li\n0.286483 0.703566 0.995517 Li\n0.546434 0.963516 0.254484 Li\n0.703566 0.286483 0.995517 Li\n0.782043 0.212121 0.506333 Li\n0.494361 0.494361 0.493532 Fe\n0.755639 0.755639 0.756469 Fe\n0.228107 0.525600 0.374222 O\n0.525600 0.228107 0.374222 O\n0.770561 0.479438 0.625001 O\n0.479438 0.770561 0.625001 O\n0.724399 0.021893 0.875779 O\n0.021893 0.724399 0.875779 O\n0.979400 0.270600 0.125000 F\n0.270600 0.979400 0.125000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.615586167225775,
"density_atomic": 0.09997948387620885,
"volume": 200.04104066753646,
"volume_molar": 6.023376523383946,
"formula_full": "Li10 Fe2 O6 F2",
"formula_reduced": "Li5FeO3F",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.4712696282500002,
"spacegroup": 12
}
]
}