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{
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"results": [
{
"id": "mp-1031676",
"created_at": "2022-09-04T14:42:27.579765Z",
"structure_string": "Sr1 Mg6 V1 O8\n1.0\n8.755330 0.000000 0.000000\n0.000000 4.497168 0.000000\n0.000000 0.000000 4.497168\nSr Mg V O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262045 0.000000 0.500000 Mg\n0.737955 0.000000 0.500000 Mg\n0.262045 0.500000 0.000000 Mg\n0.737955 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.256875 0.000000 0.000000 O\n0.743125 0.000000 0.000000 O\n0.273260 0.500000 0.500000 O\n0.726740 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg6 V1 O8",
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"spacegroup": 123
},
{
"id": "mp-761244",
"created_at": "2022-09-04T14:39:16.317929Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.266118 0.000000 0.000000\n2.597962 4.586307 0.000000\n-0.027825 -0.394005 -20.161846\nLi Fe B O\n4 8 8 24\ndirect\n0.666135 0.642088 0.831881 Li\n0.646399 0.667737 0.580010 Li\n0.344603 0.346663 0.200727 Li\n0.339797 0.339537 0.450752 Li\n0.994226 0.681895 0.189467 Fe\n0.013002 0.673519 0.690881 Fe\n0.332625 0.994880 0.067332 Fe\n0.315352 0.001770 0.564346 Fe\n0.676828 0.989822 0.438541 Fe\n0.677708 0.019204 0.939942 Fe\n0.990346 0.330895 0.315101 Fe\n0.008213 0.315414 0.813270 Fe\n0.003084 0.337678 0.065040 B\n0.991479 0.331074 0.563857 B\n0.668030 0.003922 0.189985 B\n0.671383 0.007621 0.687718 B\n0.332339 0.999761 0.312432 B\n0.335944 0.996022 0.814468 B\n0.004731 0.665578 0.439058 B\n0.011533 0.675096 0.938300 B\n0.918851 0.259676 0.211842 O\n0.893839 0.273322 0.710758 O\n0.734424 0.116906 0.038881 O\n0.022251 0.600554 0.084027 O\n0.737836 0.073943 0.547337 O\n0.974127 0.575564 0.587059 O\n0.428507 0.033327 0.167792 O\n0.736796 0.646552 0.443190 O\n0.402140 0.979902 0.671282 O\n0.785796 0.727609 0.927541 O\n0.651919 0.740541 0.189981 O\n0.714352 0.772894 0.679552 O\n0.295823 0.239275 0.308196 O\n0.352025 0.260156 0.815741 O\n0.230599 0.288757 0.072495 O\n0.597413 0.029138 0.333366 O\n0.261490 0.351264 0.555866 O\n0.572267 0.964203 0.836508 O\n0.029582 0.420801 0.418163 O\n0.983426 0.408574 0.918182 O\n0.257889 0.922689 0.457620 O\n0.275293 0.889887 0.965226 O\n0.107539 0.727428 0.293698 O\n0.079209 0.744007 0.791834 O\n",
"nsites": 44,
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"elements": [
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"B",
"O"
],
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"density": 3.2225213339410796,
"density_atomic": 0.09035842965096579,
"volume": 486.94958699439627,
"volume_molar": 6.664724899782091,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.71456017,
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"updated_at": "2021-11-28T01:34:27.826000Z",
"spacegroup": 1
},
{
"id": "mp-1310662",
"created_at": "2022-09-04T14:46:28.043496Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.338262 2.481784 -0.004194\n-1.439145 -0.856391 11.111464\n1.443653 -7.440360 0.020537\nNa Co O\n6 10 20\ndirect\n0.822985 0.250500 0.798682 Na\n0.313046 0.748653 0.801340 Na\n0.999124 0.246717 0.195490 Na\n0.521914 0.747476 0.197568 Na\n0.601467 0.250157 0.398907 Na\n0.121607 0.747330 0.403337 Na\n0.903492 0.505268 0.800792 Co\n0.493288 0.495802 0.997519 Co\n0.998190 0.996398 0.000400 Co\n0.300657 0.499961 0.600471 Co\n0.802094 0.998198 0.602451 Co\n0.405913 0.004909 0.801356 Co\n0.598942 0.002863 0.200017 Co\n0.097365 0.501099 0.198619 Co\n0.203839 0.003273 0.401280 Co\n0.704871 0.505929 0.404741 Co\n0.090307 0.085514 0.800579 O\n0.591373 0.585753 0.805726 O\n0.203867 0.414952 0.802215 O\n0.704794 0.913956 0.801698 O\n0.271653 0.096133 0.192187 O\n0.792431 0.587313 0.197876 O\n0.878457 0.092475 0.399769 O\n0.378611 0.592236 0.390934 O\n0.706800 0.090240 0.997453 O\n0.203029 0.589392 0.002801 O\n0.522967 0.093793 0.606022 O\n0.016994 0.595489 0.607412 O\n0.805232 0.411947 0.001543 O\n0.309237 0.913942 0.001391 O\n0.615430 0.415732 0.600009 O\n0.108218 0.912440 0.604551 O\n0.009103 0.409905 0.396392 O\n0.520156 0.907447 0.407078 O\n0.381352 0.408692 0.190873 O\n0.909194 0.902118 0.190519 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.364820172222161,
"density_atomic": 0.09035783943233881,
"volume": 398.4159008910045,
"volume_molar": 6.664768433855108,
"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -228.64310332,
"energy_per_atom": -6.351197314444445,
"energy_above_hull": null,
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"band_gap": 0.1687999999999996,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.257000Z",
"spacegroup": 1
},
{
"id": "mp-1049276",
"created_at": "2022-09-04T14:40:36.839721Z",
"structure_string": "Ho2 Ti4 Zn2 O12\n1.0\n5.273125 0.000000 0.000000\n0.000000 5.495268 0.000000\n0.000000 0.000000 7.638533\nHo Ti Zn O\n2 4 2 12\ndirect\n0.017026 0.676880 0.000000 Ho\n0.517026 0.323120 0.500000 Ho\n0.003014 0.231714 0.747897 Ti\n0.003014 0.231714 0.252103 Ti\n0.503014 0.768286 0.247897 Ti\n0.503014 0.768286 0.752103 Ti\n0.495940 0.233325 0.000000 Zn\n0.995940 0.766675 0.500000 Zn\n0.107605 0.201008 0.500000 O\n0.188557 0.943335 0.810349 O\n0.188557 0.943335 0.189651 O\n0.311794 0.441762 0.810743 O\n0.311794 0.441762 0.189257 O\n0.372266 0.715502 0.500000 O\n0.607605 0.798992 0.000000 O\n0.688557 0.056665 0.310349 O\n0.688557 0.056665 0.689651 O\n0.811794 0.558238 0.689257 O\n0.811794 0.558238 0.310743 O\n0.872266 0.284498 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Ti",
"Zn",
"O"
],
"chemical_system": "Ho-O-Ti-Zn",
"density": 6.332808948966943,
"density_atomic": 0.09035726824953456,
"volume": 221.34356635004866,
"volume_molar": 6.664810564401963,
"formula_full": "Ho2 Ti4 Zn2 O12",
"formula_reduced": "HoTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -166.58829259,
"energy_per_atom": -8.3294146295,
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"updated_at": "2021-11-28T01:35:04.476000Z",
"spacegroup": 31
},
{
"id": "mp-756740",
"created_at": "2022-09-04T14:39:25.640948Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n5.110565 0.000000 0.000000\n-0.457616 6.441348 0.000000\n-0.720406 -0.767810 8.404976\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.303579 0.044464 0.718731 Li\n0.378492 0.568502 0.740697 Li\n0.641911 0.597066 0.214732 Li\n0.814046 0.836476 0.875911 Li\n0.754996 0.143152 0.225465 Li\n0.211128 0.840168 0.317697 Fe\n0.831754 0.333526 0.630014 Fe\n0.294548 0.344506 0.393525 P\n0.737198 0.829690 0.555660 P\n0.336164 0.853641 0.020652 C\n0.751214 0.343809 0.920388 C\n0.091675 0.840063 0.045252 O\n0.184734 0.400883 0.559165 O\n0.128592 0.153108 0.310438 O\n0.295057 0.527970 0.290574 O\n0.414915 0.839341 0.877546 O\n0.447230 0.883108 0.536343 O\n0.556468 0.302393 0.802806 O\n0.512764 0.876399 0.143345 O\n0.591957 0.293073 0.428829 O\n0.706545 0.353618 0.064924 O\n0.757317 0.648003 0.668211 O\n0.844011 0.769125 0.396390 O\n0.982224 0.374938 0.869277 O\n0.905403 0.020777 0.652232 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
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"density": 2.73886264233812,
"density_atomic": 0.09035617787419184,
"volume": 276.6827967735527,
"volume_molar": 6.664890992163233,
"formula_full": "Li5 Fe2 P2 C2 O14",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -182.90173271,
"energy_per_atom": -7.3160693084,
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"updated_at": "2021-11-28T01:34:32.580000Z",
"spacegroup": 1
},
{
"id": "mp-861531",
"created_at": "2022-09-04T14:48:13.292793Z",
"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.786090 0.000000 0.000000\n2.192695 5.384092 0.000000\n0.643155 0.346666 7.815700\nLi V H O F\n4 2 4 2 10\ndirect\n0.733106 0.846541 0.443742 Li\n0.838642 0.722819 0.949826 Li\n0.273603 0.280195 0.000578 Li\n0.271474 0.206351 0.533235 Li\n0.773824 0.234645 0.749882 V\n0.238036 0.771650 0.245999 V\n0.204828 0.863777 0.840139 H\n0.128356 0.783981 0.662847 H\n0.863587 0.202665 0.336418 H\n0.787554 0.125073 0.161363 H\n0.069275 0.895167 0.760932 O\n0.885200 0.060870 0.263898 O\n0.399665 0.960299 0.368086 F\n0.298904 0.933638 0.029110 F\n0.976165 0.397479 0.853822 F\n0.101651 0.675429 0.469262 F\n0.482419 0.519902 0.766412 F\n0.538724 0.498009 0.238757 F\n0.917659 0.301413 0.527184 F\n0.078149 0.586252 0.118505 F\n0.670581 0.102378 0.973332 F\n0.588793 0.060169 0.634376 F\n",
"nsites": 22,
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"elements": [
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"V",
"H",
"O",
"F"
],
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"density": 2.425607505568067,
"density_atomic": 0.09035603043299942,
"volume": 243.48125846800437,
"volume_molar": 6.664901867801201,
"formula_full": "Li4 V2 H4 O2 F10",
"formula_reduced": "Li2VH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy": -126.13039525,
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"updated_at": "2021-11-28T01:38:37.344000Z",
"spacegroup": 1
},
{
"id": "mp-1638660",
"created_at": "2022-09-04T14:46:01.291553Z",
"structure_string": "Li8 Co5 O10\n1.0\n-5.360391 -0.108436 0.043540\n2.540717 5.707635 -2.233630\n1.781247 -3.543798 -7.009424\nLi Co O\n8 5 10\ndirect\n0.905429 0.343816 0.067457 Li\n0.710816 0.162641 0.440772 Li\n0.502592 0.057958 0.137873 Li\n0.690581 0.239751 0.758447 Li\n0.257084 0.705258 0.267925 Li\n0.318868 0.879708 0.548516 Li\n0.086601 0.523843 0.648469 Li\n0.127958 0.688168 0.930383 Li\n0.898600 0.898902 0.196573 Co\n0.497438 0.501690 0.001371 Co\n0.701730 0.701483 0.601752 Co\n0.288586 0.295274 0.405858 Co\n0.112830 0.100846 0.793454 Co\n0.906029 0.184578 0.263015 O\n0.882457 0.627189 0.087620 O\n0.676787 0.416126 0.563778 O\n0.302133 0.013424 0.327651 O\n0.481264 0.748198 0.097180 O\n0.500097 0.231933 0.939586 O\n0.726564 0.987646 0.643238 O\n0.326607 0.593241 0.489740 O\n0.119031 0.389923 0.877137 O\n0.079916 0.808404 0.712206 O\n",
"nsites": 23,
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"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.328170455502747,
"density_atomic": 0.09035539345168912,
"volume": 254.55038289770218,
"volume_molar": 6.664948853573302,
"formula_full": "Li8 Co5 O10",
"formula_reduced": "Li8(CoO2)5",
"formula_anonymous": "A5B8C10",
"energy": -139.71835443,
"energy_per_atom": -6.074711062173913,
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"energy_uncorrected": -124.65835443,
"band_gap": 0.6687999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.254000Z",
"spacegroup": 1
},
{
"id": "mp-761095",
"created_at": "2022-09-04T14:43:52.255024Z",
"structure_string": "Li12 Ti6 Mn12 O36\n1.0\n10.334161 0.000000 0.000000\n0.000000 8.870852 0.000000\n0.000000 4.354130 7.968128\nLi Ti Mn O\n12 6 12 36\ndirect\n0.278022 0.618754 0.445685 Li\n0.232725 0.104866 0.131906 Li\n0.229541 0.419386 0.803106 Li\n0.729541 0.080614 0.196894 Li\n0.732725 0.395134 0.868094 Li\n0.778022 0.881246 0.554315 Li\n0.221978 0.118754 0.445685 Li\n0.267275 0.604866 0.131906 Li\n0.270459 0.919386 0.803106 Li\n0.770459 0.580614 0.196894 Li\n0.767275 0.895134 0.868094 Li\n0.721978 0.381246 0.554315 Li\n0.513441 0.824434 0.338485 Ti\n0.013441 0.675566 0.661515 Ti\n0.500000 0.500000 0.000000 Ti\n0.986559 0.324434 0.338485 Ti\n0.486559 0.175566 0.661515 Ti\n0.000000 0.000000 0.000000 Ti\n0.002068 0.669955 0.336093 Mn\n0.494955 0.161878 0.006648 Mn\n0.502732 0.493777 0.672580 Mn\n0.994955 0.338122 0.993352 Mn\n0.002732 0.006223 0.327420 Mn\n0.497932 0.169955 0.336093 Mn\n0.502068 0.830045 0.663907 Mn\n0.997268 0.993777 0.672580 Mn\n0.005045 0.661878 0.006648 Mn\n0.497268 0.506223 0.327420 Mn\n0.505045 0.838122 0.993352 Mn\n0.997932 0.330045 0.663907 Mn\n0.609880 0.614421 0.420482 O\n0.598929 0.953833 0.115335 O\n0.605534 0.284409 0.760288 O\n0.109511 0.572498 0.551092 O\n0.101776 0.221410 0.885656 O\n0.102887 0.918649 0.205018 O\n0.901705 0.455068 0.753515 O\n0.909938 0.786047 0.443653 O\n0.893289 0.132042 0.081134 O\n0.393289 0.367958 0.918866 O\n0.401705 0.044932 0.246485 O\n0.409938 0.713953 0.556347 O\n0.601776 0.278590 0.114344 O\n0.602887 0.581351 0.794982 O\n0.609511 0.927502 0.448908 O\n0.105534 0.215591 0.239712 O\n0.098929 0.546167 0.884665 O\n0.109880 0.885579 0.579518 O\n0.890120 0.114421 0.420482 O\n0.901071 0.453833 0.115335 O\n0.894466 0.784409 0.760288 O\n0.390489 0.072498 0.551092 O\n0.397113 0.418649 0.205018 O\n0.398224 0.721410 0.885656 O\n0.590062 0.286047 0.443653 O\n0.598295 0.955068 0.753515 O\n0.606711 0.632042 0.081134 O\n0.106711 0.867958 0.918866 O\n0.090062 0.213953 0.556347 O\n0.098295 0.544932 0.246485 O\n0.897113 0.081351 0.794982 O\n0.898224 0.778590 0.114344 O\n0.890489 0.427502 0.448908 O\n0.394466 0.715591 0.239712 O\n0.401071 0.046167 0.884665 O\n0.390120 0.385579 0.579518 O\n",
"nsites": 66,
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"elements": [
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"O"
],
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"density": 3.6502656641178906,
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"volume": 730.4607063126057,
"volume_molar": 6.665056353126563,
"formula_full": "Li12 Ti6 Mn12 O36",
"formula_reduced": "Li2TiMn2O6",
"formula_anonymous": "AB2C2D6",
"energy": -520.38190394,
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