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{
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"results": [
{
"id": "mp-1019566",
"created_at": "2022-09-04T14:39:36.352744Z",
"structure_string": "Ca3 Zn1 Ge5 O14\n1.0\n4.030990 7.055500 0.000000\n-4.030990 7.055500 0.000000\n0.000000 0.036459 5.144029\nCa Zn Ge O\n3 1 5 14\ndirect\n0.731764 0.268236 0.000000 Ca\n0.901841 0.686446 0.000080 Ca\n0.313554 0.098159 0.999920 Ca\n0.316524 0.683476 0.000000 Zn\n0.554189 0.688419 0.505932 Ge\n0.311581 0.445811 0.494068 Ge\n0.647536 0.019870 0.522017 Ge\n0.980130 0.352464 0.477983 Ge\n0.078461 0.921539 0.500000 Ge\n0.392561 0.834586 0.267545 O\n0.165414 0.607439 0.732455 O\n0.777136 0.546097 0.316781 O\n0.453903 0.222864 0.683219 O\n0.849936 0.006357 0.682929 O\n0.993643 0.150064 0.317071 O\n0.081358 0.772535 0.252860 O\n0.227465 0.918642 0.747140 O\n0.647118 0.016417 0.187194 O\n0.983583 0.352882 0.812806 O\n0.550015 0.537076 0.744526 O\n0.462924 0.449985 0.255474 O\n0.632946 0.831693 0.689496 O\n0.168307 0.367054 0.310504 O\n",
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"energy": -156.80975447999998,
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{
"id": "mp-1234571",
"created_at": "2022-09-04T14:39:36.366223Z",
"structure_string": "Ho4 Mg1 W6 O24\n1.0\n3.873488 5.585709 0.032580\n-3.873488 5.585709 -0.032580\n-3.714943 0.000000 10.519420\nHo Mg W O\n4 1 6 24\ndirect\n0.300779 0.935256 0.579790 Ho\n0.036071 0.718850 0.098731 Ho\n0.935256 0.300779 0.920210 Ho\n0.718850 0.036071 0.401269 Ho\n0.589664 0.589664 0.250000 Mg\n0.477779 0.819340 0.938562 W\n0.200779 0.500791 0.425518 W\n0.879270 0.879270 0.750000 W\n0.155958 0.155958 0.250000 W\n0.819340 0.477779 0.561438 W\n0.500791 0.200779 0.074482 W\n0.318507 0.804831 0.792134 O\n0.585549 0.985848 0.722706 O\n0.970095 0.944158 0.898922 O\n0.328398 0.599292 0.544476 O\n0.766255 0.636800 0.952882 O\n0.117132 0.310524 0.570049 O\n0.278388 0.632745 0.285854 O\n0.310524 0.117132 0.929951 O\n0.636800 0.766255 0.547118 O\n0.599292 0.328398 0.955524 O\n0.944158 0.970095 0.601078 O\n0.979403 0.456146 0.254147 O\n0.985848 0.585549 0.777294 O\n0.064593 0.023698 0.384623 O\n0.391935 0.685543 0.062769 O\n0.367068 0.199605 0.420444 O\n0.678591 0.899248 0.080928 O\n0.804831 0.318507 0.707866 O\n0.899248 0.678591 0.419072 O\n0.199605 0.367068 0.079556 O\n0.685543 0.391935 0.437231 O\n0.023698 0.064593 0.115377 O\n0.456146 0.979403 0.245853 O\n0.632745 0.278388 0.214146 O\n",
"nsites": 35,
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"elements": [
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],
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"density": 7.896395415498855,
"density_atomic": 0.07666155654840988,
"volume": 456.5521700292945,
"volume_molar": 7.855489806285329,
"formula_full": "Ho4 Mg1 W6 O24",
"formula_reduced": "Ho4Mg(WO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -312.11637774,
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"updated_at": "2021-11-28T01:34:29.430000Z",
"spacegroup": 5
},
{
"id": "mp-757641",
"created_at": "2022-09-04T14:39:36.395821Z",
"structure_string": "V5 Co1 O12\n1.0\n6.795244 0.030327 -0.057279\n-0.693473 6.759834 0.057279\n-1.457383 1.309633 5.519869\nV Co O\n5 1 12\ndirect\n0.204876 0.610936 0.758081 V\n0.391058 0.794561 0.263046 V\n0.610936 0.204876 0.741919 V\n0.794561 0.391058 0.236954 V\n0.916828 0.916828 0.250000 V\n0.087730 0.087730 0.750000 Co\n0.035879 0.808932 0.632054 O\n0.088354 0.378517 0.777878 O\n0.189643 0.964054 0.149745 O\n0.371423 0.640509 0.559878 O\n0.378517 0.088354 0.722122 O\n0.347714 0.632713 0.051729 O\n0.640509 0.371423 0.940122 O\n0.632475 0.903799 0.284528 O\n0.632713 0.347714 0.448271 O\n0.808932 0.035879 0.867946 O\n0.903799 0.632475 0.215472 O\n0.964054 0.189643 0.350255 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Co-O-V",
"density": 3.3233333401719536,
"density_atomic": 0.07124616242620344,
"volume": 252.64518659014578,
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"formula_full": "V5 Co1 O12",
"formula_reduced": "V5CoO12",
"formula_anonymous": "AB5C12",
"energy": -152.27617946,
"energy_per_atom": -8.459787747777778,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:39.858000Z",
"spacegroup": 5
},
{
"id": "mp-1218520",
"created_at": "2022-09-04T14:39:36.511903Z",
"structure_string": "Sr2 Al4 O8\n1.0\n2.596645 4.517441 0.000000\n-2.596645 4.517441 0.000000\n0.000000 0.586160 8.650638\nSr Al O\n2 4 8\ndirect\n0.991371 0.011818 0.751354 Sr\n0.988182 0.008629 0.248646 Sr\n0.675656 0.658761 0.445361 Al\n0.341239 0.324344 0.554639 Al\n0.348277 0.313647 0.945529 Al\n0.686353 0.651723 0.054471 Al\n0.432681 0.218423 0.749734 O\n0.781577 0.567319 0.250266 O\n0.623777 0.021422 0.454002 O\n0.338832 0.661168 0.500000 O\n0.978578 0.376223 0.545998 O\n0.354328 0.000574 0.041826 O\n0.648205 0.351795 0.000000 O\n0.999426 0.645672 0.958174 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.364171929872188,
"density_atomic": 0.06898343769378679,
"volume": 202.94726485138554,
"volume_molar": 8.729835684228886,
"formula_full": "Sr2 Al4 O8",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -106.10472899,
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"band_gap": 3.9568,
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"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.421000Z",
"spacegroup": 5
},
{
"id": "mp-756856",
"created_at": "2022-09-04T14:39:36.595188Z",
"structure_string": "Li5 Fe7 O12\n1.0\n4.511166 2.592217 0.000000\n-4.511166 2.592217 0.000000\n0.000000 1.792949 9.709290\nLi Fe O\n5 7 12\ndirect\n0.832888 0.667827 0.255453 Li\n0.675422 0.839034 0.744721 Li\n0.332173 0.167112 0.744547 Li\n0.160966 0.324578 0.255279 Li\n0.083909 0.916091 0.500000 Li\n0.923800 0.076200 0.000000 Fe\n0.003314 0.511900 0.748843 Fe\n0.750097 0.249903 0.500000 Fe\n0.488100 0.996686 0.251157 Fe\n0.577027 0.422973 0.000000 Fe\n0.420061 0.579939 0.500000 Fe\n0.245916 0.754084 0.000000 Fe\n0.043059 0.237562 0.619905 O\n0.762438 0.956941 0.380095 O\n0.863382 0.350715 0.122364 O\n0.649285 0.136618 0.877636 O\n0.710189 0.527303 0.619409 O\n0.472697 0.289811 0.380591 O\n0.554092 0.732140 0.124505 O\n0.267860 0.445908 0.875495 O\n0.379485 0.859345 0.623088 O\n0.140655 0.620515 0.376912 O\n0.201980 0.038799 0.131591 O\n0.961201 0.798020 0.868409 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 4.516351700187067,
"density_atomic": 0.10568993001281422,
"volume": 227.07934423923032,
"volume_molar": 5.697932394571416,
"formula_full": "Li5 Fe7 O12",
"formula_reduced": "Li5Fe7O12",
"formula_anonymous": "A5B7C12",
"energy": -172.43686657,
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"updated_at": "2021-11-28T01:34:26.287000Z",
"spacegroup": 5
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{
"id": "mp-1226989",
"created_at": "2022-09-04T14:39:38.271493Z",
"structure_string": "Cd3 Ga2 Te6\n1.0\n0.000000 0.000000 -6.289649\n6.215633 -6.495448 0.000000\n-3.115590 -6.505732 3.144825\nCd Ga Te\n3 2 6\ndirect\n0.006389 0.981463 0.017983 Cd\n0.699243 0.166667 0.333333 Cd\n0.321739 0.351870 0.648684 Cd\n0.987047 0.509460 0.995345 Ga\n0.325035 0.823873 0.671322 Ga\n0.281235 0.727933 0.014475 Te\n0.918624 0.880225 0.361058 Te\n0.569571 0.072749 0.669447 Te\n0.233458 0.260584 0.997220 Te\n0.890899 0.453109 0.305608 Te\n0.600093 0.605400 0.652192 Te\n",
"nsites": 11,
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"elements": [
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"Ga",
"Te"
],
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"density": 5.405506256426168,
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"volume": 381.62064999266676,
"volume_molar": 20.8924842834412,
"formula_full": "Cd3 Ga2 Te6",
"formula_reduced": "Cd3(GaTe3)2",
"formula_anonymous": "A2B3C6",
"energy": -34.50288818,
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"updated_at": "2021-11-28T01:34:37.085000Z",
"spacegroup": 5
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{
"id": "mp-763784",
"created_at": "2022-09-04T14:39:37.183834Z",
"structure_string": "Li1 Mn2 F6\n1.0\n4.502069 2.807856 0.000000\n-4.502069 2.807856 0.000000\n0.000000 0.113894 4.511082\nLi Mn F\n1 2 6\ndirect\n0.004906 0.995094 0.000000 Li\n0.321198 0.678802 0.500000 Mn\n0.668369 0.331631 0.500000 Mn\n0.673081 0.032576 0.269520 F\n0.335772 0.007756 0.748335 F\n0.992244 0.664228 0.251665 F\n0.650622 0.623482 0.723577 F\n0.967424 0.326919 0.730480 F\n0.376518 0.349378 0.276423 F\n",
"nsites": 9,
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"elements": [
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"Mn",
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],
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"density": 3.3604801646355873,
"density_atomic": 0.07891232042139878,
"volume": 114.05063178904386,
"volume_molar": 7.631432871117252,
"formula_full": "Li1 Mn2 F6",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:34:31.790000Z",
"spacegroup": 5
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{
"id": "mp-1222764",
"created_at": "2022-09-04T14:39:37.983108Z",
"structure_string": "La2 Ta2 Ti2 O12\n1.0\n4.457224 5.657100 0.000000\n-4.457224 5.657100 0.000000\n0.000000 2.235039 4.814621\nLa Ta Ti O\n2 2 2 12\ndirect\n0.194628 0.805372 0.500000 La\n0.804662 0.195338 0.000000 La\n0.346827 0.183950 0.700484 Ta\n0.816050 0.653173 0.299516 Ta\n0.653010 0.817577 0.799028 Ti\n0.182423 0.346990 0.200972 Ti\n0.112437 0.597219 0.281116 O\n0.402781 0.887563 0.718884 O\n0.889260 0.397190 0.219383 O\n0.602810 0.110740 0.780617 O\n0.901419 0.815603 0.896236 O\n0.184397 0.098581 0.103764 O\n0.097619 0.185168 0.602111 O\n0.814832 0.902381 0.397889 O\n0.559936 0.722961 0.205879 O\n0.277039 0.440064 0.794121 O\n0.438399 0.278529 0.290082 O\n0.721471 0.561601 0.709918 O\n",
"nsites": 18,
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"elements": [
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"Ta",
"Ti",
"O"
],
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"density": 6.342806447689188,
"density_atomic": 0.07413479441740681,
"volume": 242.80097006343905,
"volume_molar": 8.123231213258755,
"formula_full": "La2 Ta2 Ti2 O12",
"formula_reduced": "LaTaTiO6",
"formula_anonymous": "ABCD6",
"energy": -174.36447409,
"energy_per_atom": -9.686915227222222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.945000Z",
"spacegroup": 5
},
{
"id": "mp-764915",
"created_at": "2022-09-04T14:39:37.665466Z",
"structure_string": "Li5 Co5 Cu2 O12\n1.0\n-5.016369 -0.083680 -0.030383\n2.289444 4.464241 -0.030391\n0.849000 -1.363827 -9.407243\nLi Co Cu O\n5 5 2 12\ndirect\n0.825153 0.661788 0.491743 Li\n0.677594 0.844353 0.007173 Li\n0.338211 0.174846 0.008258 Li\n0.155648 0.322406 0.492828 Li\n0.081537 0.918467 0.250001 Li\n0.920182 0.079818 0.750000 Co\n0.000000 0.512342 0.007152 Co\n0.487658 0.000001 0.492849 Co\n0.586908 0.413092 0.750001 Co\n0.413746 0.586255 0.250000 Co\n0.745633 0.254368 0.250001 Cu\n0.254060 0.745940 0.750000 Cu\n0.830941 0.321570 0.625783 O\n0.940065 0.766236 0.860270 O\n0.693988 0.533342 0.132080 O\n0.678429 0.169058 0.874218 O\n0.466658 0.306011 0.367921 O\n0.749100 0.946256 0.365518 O\n0.569798 0.724079 0.644870 O\n0.233764 0.059936 0.639730 O\n0.341648 0.825530 0.115738 O\n0.275922 0.430205 0.855130 O\n0.053744 0.250902 0.134483 O\n0.174471 0.658353 0.384262 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.145039082930482,
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"volume": 209.28629112309287,
"volume_molar": 5.251464601173349,
"formula_full": "Li5 Co5 Cu2 O12",
"formula_reduced": "Li5Co5(CuO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -148.86004689,
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"updated_at": "2021-11-28T01:34:38.683000Z",
"spacegroup": 5
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{
"id": "mp-1177640",
"created_at": "2022-09-04T14:39:38.043151Z",
"structure_string": "Li3 Mn2 Si2 O8\n1.0\n5.276603 0.014315 0.042488\n0.281472 5.267212 0.040711\n0.050082 0.045364 6.577206\nLi Mn Si O\n3 2 2 8\ndirect\n0.189643 0.194366 0.751982 Li\n0.687063 0.312883 0.000038 Li\n0.805745 0.810440 0.247944 Li\n0.191635 0.172869 0.263660 Mn\n0.827066 0.808378 0.736387 Mn\n0.322909 0.677172 0.999932 Si\n0.669302 0.330721 0.499979 Si\n0.183336 0.809738 0.198918 O\n0.190480 0.816639 0.801373 O\n0.291820 0.365451 0.005171 O\n0.365321 0.279720 0.505834 O\n0.634428 0.708075 0.994928 O\n0.720150 0.634594 0.494038 O\n0.797733 0.199273 0.290816 O\n0.800669 0.202383 0.708999 O\n",
"nsites": 15,
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"elements": [
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],
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"volume": 182.75331592570828,
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"formula_full": "Li3 Mn2 Si2 O8",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -113.34255955,
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"updated_at": "2021-11-28T01:34:42.008000Z",
"spacegroup": 5
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{
"id": "mp-1235458",
"created_at": "2022-09-04T14:39:37.256888Z",
"structure_string": "Rb2 Li1 Pr2 W4 O16\n1.0\n4.168691 5.702722 -3.483756\n4.168691 -5.702722 -3.483756\n0.080830 0.000000 -7.514711\nRb Li Pr W O\n2 1 2 4 16\ndirect\n0.786362 0.213638 0.750000 Rb\n0.245586 0.754414 0.250000 Rb\n0.006523 0.993477 0.250000 Li\n0.227702 0.772298 0.750000 Pr\n0.755590 0.244410 0.250000 Pr\n0.288432 0.309519 0.709899 W\n0.708066 0.691387 0.292678 W\n0.690481 0.711568 0.790101 W\n0.308613 0.291934 0.207321 W\n0.352017 0.239312 0.955718 O\n0.644879 0.758215 0.044884 O\n0.760688 0.647983 0.544282 O\n0.241785 0.355121 0.455115 O\n0.624450 0.935798 0.635812 O\n0.381923 0.071440 0.360241 O\n0.064202 0.375550 0.864188 O\n0.928560 0.618077 0.139759 O\n0.419477 0.627362 0.525127 O\n0.576375 0.375611 0.481700 O\n0.372638 0.580523 0.974873 O\n0.624389 0.423625 0.018300 O\n0.209811 0.036499 0.831719 O\n0.790770 0.964487 0.186721 O\n0.963501 0.790189 0.668281 O\n0.035513 0.209230 0.313279 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Pr",
"W",
"O"
],
"chemical_system": "Li-O-Pr-Rb-W",
"density": 6.8049742034227405,
"density_atomic": 0.07060530305584926,
"volume": 354.0810522436939,
"volume_molar": 8.529303748241754,
"formula_full": "Rb2 Li1 Pr2 W4 O16",
"formula_reduced": "Rb2LiPr2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.18925196000004,
"energy_per_atom": -8.3275700784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.44525196,
"band_gap": 0.0213,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9926565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.903000Z",
"spacegroup": 5
},
{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4610104592052378,
"density_atomic": 0.0924830659570631,
"volume": 302.75812885571395,
"volume_molar": 6.511614529297597,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.15143914,
"energy_per_atom": -7.469694255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.13543914,
"band_gap": 3.2069,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0005872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.866000Z",
"spacegroup": 5
}
]
}