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{
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"results": [
{
"id": "mp-1076157",
"created_at": "2022-09-04T14:40:16.004149Z",
"structure_string": "Mg4 Fe4 O10\n1.0\n-2.660135 2.708557 6.879473\n2.660135 -2.708557 6.879473\n2.660135 2.708557 -6.879473\nMg Fe O\n4 4 10\ndirect\n0.340729 0.893142 0.469206 Mg\n0.576064 0.106858 0.447586 Mg\n0.840729 0.371523 0.447586 Mg\n0.076064 0.628477 0.469206 Mg\n0.013039 0.000000 0.013039 Fe\n0.513039 0.500000 0.013039 Fe\n0.693164 0.716738 0.909902 Fe\n0.193164 0.283262 0.976426 Fe\n0.311963 0.298558 0.526066 O\n0.227508 0.701442 0.013406 O\n0.811963 0.285897 0.013406 O\n0.727508 0.714103 0.526066 O\n0.940535 0.994582 0.220751 O\n0.226169 0.005418 0.945953 O\n0.440535 0.219784 0.945953 O\n0.726169 0.780216 0.220751 O\n0.334829 0.622638 0.457468 O\n0.834829 0.377362 0.712191 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.025043917395069,
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"volume": 198.26991420507028,
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"formula_full": "Mg4 Fe4 O10",
"formula_reduced": "Mg2Fe2O5",
"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:34:54.049000Z",
"spacegroup": 46
},
{
"id": "mp-755701",
"created_at": "2022-09-04T14:40:19.364266Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n0.000129 6.259195 -0.000020\n0.000056 -0.000029 8.718239\n6.259061 0.000129 0.000040\nLi Mn Sb O\n4 4 4 16\ndirect\n0.211262 0.000000 0.999996 Li\n0.788739 0.500007 0.000002 Li\n0.999995 0.249999 0.211272 Li\n0.000001 0.749993 0.788729 Li\n0.752543 0.874998 0.247496 Mn\n0.247461 0.375016 0.752510 Mn\n0.247329 0.625000 0.247358 Mn\n0.752679 0.124995 0.752652 Mn\n0.499996 0.249996 0.234544 Sb\n0.234590 0.000004 0.499997 Sb\n0.765412 0.500003 0.500000 Sb\n0.500000 0.749996 0.765456 Sb\n0.264997 0.252719 0.030546 O\n0.734982 0.247250 0.030485 O\n0.030574 0.997274 0.265015 O\n0.969501 0.502773 0.265038 O\n0.030509 0.002756 0.734964 O\n0.969427 0.497272 0.734979 O\n0.265020 0.747235 0.969527 O\n0.734999 0.752717 0.969449 O\n0.479436 0.017572 0.272840 O\n0.520560 0.482436 0.272839 O\n0.272861 0.232413 0.479414 O\n0.727131 0.267574 0.479428 O\n0.272862 0.767577 0.520583 O\n0.727125 0.732411 0.520579 O\n0.520559 0.517575 0.727150 O\n0.479449 0.982439 0.727154 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.815790259989605,
"density_atomic": 0.08197880720933548,
"volume": 341.5516882125537,
"volume_molar": 7.3459726543986825,
"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
"energy": -198.76036969,
"energy_per_atom": -7.098584631785714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.065000Z",
"spacegroup": 95
},
{
"id": "mp-1210245",
"created_at": "2022-09-04T14:40:18.014684Z",
"structure_string": "Na2 Al2 Cr4 H4 O16\n1.0\n2.673604 7.043629 0.000000\n-2.673604 7.043629 0.000000\n0.000000 4.033036 10.297220\nNa Al Cr H O\n2 2 4 4 16\ndirect\n0.715561 0.284439 0.750000 Na\n0.284439 0.715561 0.250000 Na\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.340219 0.861186 0.536790 Cr\n0.659781 0.138814 0.463210 Cr\n0.138814 0.659781 0.963210 Cr\n0.861186 0.340219 0.036790 Cr\n0.484759 0.950302 0.838261 H\n0.515241 0.049698 0.161739 H\n0.049698 0.515241 0.661739 H\n0.950302 0.484759 0.338261 H\n0.646952 0.123993 0.615216 O\n0.353048 0.876007 0.384784 O\n0.876007 0.353048 0.884784 O\n0.123993 0.646952 0.115216 O\n0.816144 0.899201 0.922330 O\n0.183856 0.100799 0.077670 O\n0.100799 0.183856 0.577670 O\n0.899201 0.816144 0.422330 O\n0.252901 0.709947 0.626472 O\n0.747099 0.290053 0.373528 O\n0.290053 0.747099 0.873528 O\n0.709947 0.252901 0.126472 O\n0.653240 0.676685 0.569336 O\n0.346760 0.323315 0.430664 O\n0.323315 0.346760 0.930664 O\n0.676685 0.653240 0.069336 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Al",
"Cr",
"H",
"O"
],
"chemical_system": "Al-Cr-H-Na-O",
"density": 2.4317281860673097,
"density_atomic": 0.07219622487110747,
"volume": 387.8319129565104,
"volume_molar": 8.341351325157762,
"formula_full": "Na2 Al2 Cr4 H4 O16",
"formula_reduced": "NaAlCr2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -179.96895519,
"energy_per_atom": -6.427462685357143,
"energy_above_hull": null,
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"energy_uncorrected": -160.98095519,
"band_gap": 2.2186,
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"is_magnetic": true,
"total_magnetization": 4.0005955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.782000Z",
"spacegroup": 15
},
{
"id": "mp-758257",
"created_at": "2022-09-04T14:40:17.983836Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n4.391105 -7.605616 0.000000\n4.391105 7.605616 0.000000\n0.000000 0.000000 8.300918\nLi Fe Si O\n6 6 6 24\ndirect\n0.333333 0.666667 0.984986 Li\n0.333333 0.666667 0.550729 Li\n0.000000 0.000000 0.815860 Li\n0.000000 0.000000 0.315860 Li\n0.666667 0.333333 0.484986 Li\n0.666667 0.333333 0.050729 Li\n0.044633 0.686714 0.263746 Fe\n0.313286 0.357919 0.263746 Fe\n0.642081 0.955367 0.263746 Fe\n0.357919 0.044633 0.763746 Fe\n0.686714 0.642081 0.763746 Fe\n0.955367 0.313286 0.763746 Fe\n0.039797 0.683818 0.881760 Si\n0.316182 0.355979 0.881760 Si\n0.644021 0.960203 0.881760 Si\n0.355979 0.039797 0.381760 Si\n0.683818 0.644021 0.381760 Si\n0.960203 0.316182 0.381760 Si\n0.112188 0.873239 0.787474 O\n0.143188 0.724474 0.056017 O\n0.098385 0.558836 0.783306 O\n0.240759 0.823779 0.404440 O\n0.176221 0.416981 0.404440 O\n0.126761 0.238948 0.787474 O\n0.460451 0.901615 0.783306 O\n0.275526 0.418714 0.056017 O\n0.581286 0.856812 0.056017 O\n0.238948 0.112188 0.287474 O\n0.441164 0.539549 0.783306 O\n0.583019 0.759241 0.404440 O\n0.416981 0.240759 0.904440 O\n0.558836 0.460451 0.283306 O\n0.761052 0.887812 0.787474 O\n0.418714 0.143188 0.556017 O\n0.724474 0.581286 0.556017 O\n0.539549 0.098385 0.283306 O\n0.873239 0.761052 0.287474 O\n0.823779 0.583019 0.904440 O\n0.759241 0.176221 0.904440 O\n0.901615 0.441164 0.283306 O\n0.856812 0.275526 0.556017 O\n0.887812 0.126761 0.287474 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7829204128093368,
"density_atomic": 0.07575040417310305,
"volume": 554.4524871975941,
"volume_molar": 7.949978387228595,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -317.83339506,
"energy_per_atom": -7.5674617871428564,
"energy_above_hull": null,
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"energy_uncorrected": -287.80939506,
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"updated_at": "2021-11-28T01:34:54.427000Z",
"spacegroup": 173
},
{
"id": "mp-1041120",
"created_at": "2022-09-04T14:40:17.088924Z",
"structure_string": "Ho2 Zn2 Cr4 O12\n1.0\n5.200117 0.000000 0.000000\n0.000000 5.391066 0.000000\n0.000000 0.000000 7.616145\nHo Zn Cr O\n2 2 4 12\ndirect\n0.013376 0.680870 0.000000 Ho\n0.513376 0.319130 0.500000 Ho\n0.495950 0.219992 0.000000 Zn\n0.995950 0.780008 0.500000 Zn\n0.998074 0.239486 0.748786 Cr\n0.998074 0.239486 0.251214 Cr\n0.498074 0.760514 0.248786 Cr\n0.498074 0.760514 0.751214 Cr\n0.107342 0.186511 0.500000 O\n0.197522 0.941730 0.811182 O\n0.197522 0.941730 0.188818 O\n0.319295 0.443888 0.808728 O\n0.319295 0.443888 0.191272 O\n0.377048 0.715847 0.500000 O\n0.607342 0.813489 0.000000 O\n0.697522 0.058270 0.311182 O\n0.697522 0.058270 0.688818 O\n0.819295 0.556112 0.691272 O\n0.819295 0.556112 0.308728 O\n0.877048 0.284153 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-Ho-O-Zn",
"density": 6.693536714341393,
"density_atomic": 0.09367140363544588,
"volume": 213.5123337943862,
"volume_molar": 6.429006640529493,
"formula_full": "Ho2 Zn2 Cr4 O12",
"formula_reduced": "HoZnCr2O6",
"formula_anonymous": "ABC2D6",
"energy": -159.69847388000002,
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"updated_at": "2021-11-28T01:34:59.662000Z",
"spacegroup": 31
},
{
"id": "mp-1261437",
"created_at": "2022-09-04T14:40:20.373742Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n7.500045 -0.092731 0.000000\n-3.899728 5.335382 0.000000\n0.000000 0.000000 4.892658\nCe Mg Al\n1 6 1\ndirect\n0.351852 0.256050 0.750000 Ce\n0.159491 0.836574 0.250000 Mg\n0.675876 0.281437 0.250000 Mg\n0.649390 0.752548 0.250000 Mg\n0.322990 0.722211 0.750000 Mg\n0.841890 0.160501 0.750000 Mg\n0.876104 0.675567 0.750000 Mg\n0.122407 0.315114 0.250000 Al\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.678312482639145,
"density_atomic": 0.04123427384486994,
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"formula_full": "Ce1 Mg6 Al1",
"formula_reduced": "CeMg6Al",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:55.295000Z",
"spacegroup": 6
},
{
"id": "mp-777899",
"created_at": "2022-09-04T14:40:19.517276Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.997998 0.000000 0.000000\n0.000000 6.467314 0.000000\n0.000000 0.000000 9.913151\nLi Fe F\n4 4 12\ndirect\n0.750000 0.220547 0.441549 Li\n0.750000 0.720547 0.058451 Li\n0.250000 0.279453 0.941549 Li\n0.250000 0.779453 0.558451 Li\n0.750000 0.074646 0.758039 Fe\n0.750000 0.574646 0.741961 Fe\n0.250000 0.425354 0.258039 Fe\n0.250000 0.925354 0.241961 Fe\n0.750000 0.345106 0.896061 F\n0.750000 0.845106 0.603939 F\n0.750000 0.313091 0.618189 F\n0.750000 0.402467 0.285266 F\n0.750000 0.813091 0.881811 F\n0.750000 0.902467 0.214734 F\n0.250000 0.097533 0.785266 F\n0.250000 0.186909 0.118189 F\n0.250000 0.597533 0.714734 F\n0.250000 0.686909 0.381811 F\n0.250000 0.154894 0.396061 F\n0.250000 0.654894 0.103939 F\n",
"nsites": 20,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.103984485925202,
"density_atomic": 0.07802822980323944,
"volume": 256.31748984224265,
"volume_molar": 7.717900015399277,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.54357346,
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"updated_at": "2021-11-28T01:35:01.926000Z",
"spacegroup": 62
},
{
"id": "mp-686587",
"created_at": "2022-09-04T14:40:18.005019Z",
"structure_string": "Yb18 Fe12 S40\n1.0\n7.886436 0.000000 0.000000\n-3.892698 6.869009 0.000000\n-2.923903 -2.045410 32.034139\nYb Fe S\n18 12 40\ndirect\n0.494784 0.497291 0.997700 Yb\n0.270746 0.850135 0.204008 Yb\n0.410620 0.697464 0.099266 Yb\n0.074000 0.256160 0.404790 Yb\n0.804638 0.914214 0.198971 Yb\n0.192199 0.098764 0.298709 Yb\n0.701445 0.595797 0.299094 Yb\n0.873308 0.655807 0.605347 Yb\n0.602122 0.303403 0.401199 Yb\n0.992468 0.498364 0.499304 Yb\n0.501437 0.993810 0.499746 Yb\n0.677436 0.055042 0.806480 Yb\n0.402557 0.702884 0.601808 Yb\n0.791150 0.897233 0.701201 Yb\n0.299466 0.394588 0.700563 Yb\n0.205069 0.115191 0.804693 Yb\n0.099502 0.795981 0.900438 Yb\n0.983357 0.476614 0.000421 Yb\n0.299410 0.137830 0.033457 Fe\n0.491839 0.995860 0.997153 Fe\n0.279698 0.413809 0.201849 Fe\n0.483664 0.247409 0.170178 Fe\n0.878227 0.207643 0.603908 Fe\n0.078151 0.808226 0.403530 Fe\n0.284267 0.651555 0.368343 Fe\n0.084587 0.051255 0.568895 Fe\n0.611914 0.323406 0.891805 Fe\n0.692010 0.600015 0.805592 Fe\n0.882203 0.455004 0.771056 Fe\n0.694276 0.865400 0.960790 Fe\n0.636315 0.276949 0.043540 S\n0.228379 0.836154 0.042880 S\n0.129497 0.509356 0.155380 S\n0.199350 0.346454 0.049164 S\n0.475172 0.694705 0.243235 S\n0.578000 0.043408 0.150661 S\n0.693876 0.887508 0.031686 S\n0.048780 0.282566 0.241751 S\n0.923228 0.916679 0.357162 S\n0.586975 0.546947 0.153795 S\n0.983539 0.769060 0.249828 S\n0.162639 0.117823 0.156601 S\n0.269816 0.089651 0.444110 S\n0.389616 0.444052 0.351389 S\n0.478676 0.264361 0.240338 S\n0.845130 0.679395 0.442617 S\n0.723137 0.316161 0.557635 S\n0.379996 0.949493 0.352483 S\n0.787527 0.164785 0.451478 S\n0.946919 0.504666 0.356730 S\n0.189912 0.843534 0.552027 S\n0.070095 0.490011 0.644612 S\n0.273625 0.667076 0.439492 S\n0.645966 0.077949 0.643419 S\n0.519615 0.706624 0.762440 S\n0.180705 0.349619 0.552936 S\n0.588638 0.566101 0.652981 S\n0.746892 0.903853 0.557259 S\n0.872211 0.891356 0.846178 S\n0.988685 0.244454 0.754553 S\n0.072595 0.066526 0.640436 S\n0.471326 0.465089 0.853018 S\n0.989846 0.756798 0.756070 S\n0.302479 0.116361 0.961099 S\n0.545413 0.303087 0.759848 S\n0.423517 0.021562 0.861330 S\n0.774657 0.616126 0.944099 S\n0.872318 0.457676 0.845333 S\n0.728148 0.159508 0.946404 S\n0.340240 0.700366 0.953711 S\n",
"nsites": 70,
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"elements": [
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],
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"density": 4.848992387950818,
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"volume": 1735.3533734848545,
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"formula_full": "Yb18 Fe12 S40",
"formula_reduced": "Yb9(Fe3S10)2",
"formula_anonymous": "A6B9C20",
"energy": -380.87519675,
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},
{
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{
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