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{
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"results": [
{
"id": "mp-759084",
"created_at": "2022-09-04T14:45:14.437069Z",
"structure_string": "Cr2 P8 O24\n1.0\n4.131707 5.876991 0.000000\n-4.131707 5.876991 0.000000\n0.000000 4.868756 8.830726\nCr P O\n2 8 24\ndirect\n0.553945 0.446055 0.250000 Cr\n0.446055 0.553945 0.750000 Cr\n0.746416 0.234236 0.981322 P\n0.765764 0.253584 0.518678 P\n0.188487 0.212424 0.306744 P\n0.212424 0.188487 0.806744 P\n0.787576 0.811513 0.193256 P\n0.811513 0.787576 0.693256 P\n0.234236 0.746416 0.481322 P\n0.253584 0.765764 0.018678 P\n0.584056 0.349031 0.902775 O\n0.966834 0.207958 0.855070 O\n0.650969 0.415944 0.597225 O\n0.759743 0.305486 0.098019 O\n0.309612 0.150296 0.657182 O\n0.250493 0.382268 0.809493 O\n0.382268 0.250493 0.309493 O\n0.002188 0.284954 0.442610 O\n0.150296 0.309612 0.157182 O\n0.694514 0.240257 0.401981 O\n0.792042 0.033166 0.644930 O\n0.284954 0.002188 0.942610 O\n0.715046 0.997812 0.057390 O\n0.207958 0.966834 0.355070 O\n0.305486 0.759743 0.598019 O\n0.849704 0.690388 0.842818 O\n0.997812 0.715046 0.557390 O\n0.617732 0.749507 0.690507 O\n0.749507 0.617732 0.190507 O\n0.690388 0.849704 0.342818 O\n0.240257 0.694514 0.901981 O\n0.349031 0.584056 0.402775 O\n0.033166 0.792042 0.144930 O\n0.415944 0.650969 0.097225 O\n",
"nsites": 34,
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"elements": [
"Cr",
"P",
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],
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"volume": 428.8554631862769,
"volume_molar": 7.595964602949287,
"formula_full": "Cr2 P8 O24",
"formula_reduced": "Cr(PO3)4",
"formula_anonymous": "AB4C12",
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"updated_at": "2021-11-28T01:37:03.386000Z",
"spacegroup": 15
},
{
"id": "mp-1522301",
"created_at": "2022-09-04T14:45:14.441031Z",
"structure_string": "K1 Mn1 Bi1 W1 O6\n1.0\n0.000000 -4.068349 -4.068349\n4.068349 0.000000 -4.068349\n4.068349 -4.068349 -0.000000\nK Mn Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 W\n0.739186 0.260814 0.260814 O\n0.260814 0.739186 0.739186 O\n0.739186 0.260814 0.739186 O\n0.260814 0.739186 0.260814 O\n0.739186 0.739186 0.260814 O\n0.260814 0.260814 0.739186 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Mn",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-K-Mn-O-W",
"density": 7.186602789955612,
"density_atomic": 0.07425323852765282,
"volume": 134.67426065565985,
"volume_molar": 8.110273544173134,
"formula_full": "K1 Mn1 Bi1 W1 O6",
"formula_reduced": "KMnBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.82084927999999,
"energy_per_atom": -7.582084927999999,
"energy_above_hull": null,
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"decomposes_to": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.624000Z",
"spacegroup": 216
},
{
"id": "mp-977546",
"created_at": "2022-09-04T14:45:14.444399Z",
"structure_string": "Pm2 Zn1 Ga1\n1.0\n0.000000 3.674215 3.674215\n3.674215 0.000000 3.674215\n3.674215 3.674215 0.000000\nPm Zn Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Ga"
],
"chemical_system": "Ga-Pm-Zn",
"density": 7.116217282722454,
"density_atomic": 0.04032146455228876,
"volume": 99.20274584304376,
"volume_molar": 14.935322481132859,
"formula_full": "Pm2 Zn1 Ga1",
"formula_reduced": "Pm2ZnGa",
"formula_anonymous": "ABC2",
"energy": -15.62532473,
"energy_per_atom": -3.9063311825,
"energy_above_hull": null,
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"energy_uncorrected": -15.62532473,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.278000Z",
"spacegroup": 225
},
{
"id": "mp-1408987",
"created_at": "2022-09-04T14:45:14.446677Z",
"structure_string": "Mg4 Fe2 N4\n1.0\n2.156161 5.070782 0.000000\n-2.156161 5.070782 0.000000\n0.000000 3.031683 5.475785\nMg Fe N\n4 2 4\ndirect\n0.322728 0.322728 0.592011 Mg\n0.677272 0.677272 0.407989 Mg\n0.968243 0.968243 0.753099 Mg\n0.031757 0.031757 0.246901 Mg\n0.631300 0.631300 0.874556 Fe\n0.368700 0.368700 0.125444 Fe\n0.819789 0.819789 0.606133 N\n0.180211 0.180211 0.393867 N\n0.522894 0.522894 0.211332 N\n0.477106 0.477106 0.788668 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.6741668469171476,
"density_atomic": 0.08351557781141324,
"volume": 119.73814062067592,
"volume_molar": 7.2107993715838425,
"formula_full": "Mg4 Fe2 N4",
"formula_reduced": "Mg2FeN2",
"formula_anonymous": "AB2C2",
"energy": -62.79555995000001,
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"energy_above_hull": null,
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"energy_uncorrected": -61.35155995,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.802000Z",
"spacegroup": 12
},
{
"id": "mp-1211144",
"created_at": "2022-09-04T14:45:14.448902Z",
"structure_string": "Li4 Sm24 B12 O56\n1.0\n15.911333 0.000000 0.000000\n0.000000 8.613004 0.000000\n0.000000 8.239683 9.109138\nLi Sm B O\n4 24 12 56\ndirect\n0.603698 0.880407 0.439932 Li\n0.396302 0.119593 0.560068 Li\n0.103698 0.119593 0.060068 Li\n0.896302 0.880407 0.939932 Li\n0.822014 0.552146 0.306240 Sm\n0.177986 0.447854 0.693760 Sm\n0.322014 0.447854 0.193760 Sm\n0.677986 0.552146 0.806240 Sm\n0.325202 0.985775 0.054335 Sm\n0.674798 0.014225 0.945665 Sm\n0.825202 0.014225 0.445665 Sm\n0.174798 0.985775 0.554335 Sm\n0.356335 0.848288 0.424073 Sm\n0.643665 0.151712 0.575927 Sm\n0.856335 0.151712 0.075927 Sm\n0.143665 0.848288 0.924073 Sm\n0.513773 0.664852 0.283213 Sm\n0.486227 0.335148 0.716787 Sm\n0.013773 0.335148 0.216787 Sm\n0.986227 0.664852 0.783213 Sm\n0.504295 0.237501 0.062146 Sm\n0.495705 0.762499 0.937854 Sm\n0.004295 0.762499 0.437854 Sm\n0.995705 0.237501 0.562146 Sm\n0.665743 0.411403 0.166578 Sm\n0.334257 0.588597 0.833422 Sm\n0.165743 0.588597 0.333422 Sm\n0.834257 0.411403 0.666578 Sm\n0.826903 0.544215 0.026930 B\n0.173097 0.455785 0.973070 B\n0.326903 0.455785 0.473070 B\n0.673097 0.544215 0.526930 B\n0.999281 0.791993 0.144483 B\n0.000719 0.208007 0.855517 B\n0.499281 0.208007 0.355517 B\n0.500719 0.791993 0.644483 B\n0.693067 0.958374 0.221283 B\n0.306933 0.041626 0.778717 B\n0.193067 0.041626 0.278717 B\n0.806933 0.958374 0.721283 B\n0.750483 0.884145 0.178275 O\n0.249517 0.115855 0.821725 O\n0.250483 0.115855 0.321725 O\n0.749517 0.884145 0.678275 O\n0.467362 0.697605 0.595272 O\n0.532638 0.302395 0.404728 O\n0.967362 0.302395 0.904728 O\n0.032638 0.697605 0.095272 O\n0.420963 0.934280 0.220471 O\n0.579037 0.065720 0.779529 O\n0.920963 0.065720 0.279529 O\n0.079037 0.934280 0.720471 O\n0.915766 0.852339 0.117781 O\n0.084234 0.147661 0.882219 O\n0.415766 0.147661 0.382219 O\n0.584234 0.852339 0.617781 O\n0.910919 0.524829 0.009815 O\n0.089081 0.475171 0.990185 O\n0.410919 0.475171 0.490185 O\n0.589081 0.524829 0.509815 O\n0.796397 0.640767 0.074424 O\n0.203603 0.359233 0.925576 O\n0.296397 0.359233 0.425576 O\n0.703603 0.640767 0.574424 O\n0.449587 0.823733 0.718681 O\n0.550413 0.176267 0.281319 O\n0.949587 0.176267 0.781319 O\n0.050413 0.823733 0.218681 O\n0.598154 0.702169 0.105459 O\n0.401846 0.297831 0.894541 O\n0.098154 0.297831 0.394541 O\n0.901846 0.702169 0.605459 O\n0.910650 0.527080 0.464096 O\n0.089350 0.472920 0.535904 O\n0.410650 0.472920 0.035904 O\n0.589350 0.527080 0.964096 O\n0.414293 0.714236 0.123539 O\n0.585707 0.285764 0.876461 O\n0.914293 0.285764 0.376461 O\n0.085707 0.714236 0.623539 O\n0.232155 0.723754 0.121402 O\n0.767845 0.276246 0.878598 O\n0.732155 0.276246 0.378598 O\n0.267845 0.723754 0.621402 O\n0.224601 0.947416 0.229720 O\n0.775399 0.052584 0.770280 O\n0.724601 0.052584 0.270280 O\n0.275399 0.947416 0.729720 O\n0.608424 0.948035 0.201205 O\n0.391576 0.051965 0.798795 O\n0.108424 0.051965 0.298795 O\n0.891576 0.948035 0.701205 O\n0.768591 0.448500 0.003900 O\n0.231409 0.551500 0.996100 O\n0.268591 0.551500 0.496100 O\n0.731409 0.448500 0.503900 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Sm",
"B",
"O"
],
"chemical_system": "B-Li-O-Sm",
"density": 6.201438060510769,
"density_atomic": 0.07690113286789728,
"volume": 1248.356121943109,
"volume_molar": 7.831016963488674,
"formula_full": "Li4 Sm24 B12 O56",
"formula_reduced": "LiSm6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -817.46391639,
"energy_per_atom": -8.5152491290625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -778.9919163899999,
"band_gap": 4.510800000000001,
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"total_magnetization": 0.0044422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.449000Z",
"spacegroup": 14
},
{
"id": "mp-777399",
"created_at": "2022-09-04T14:45:14.462188Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.445498 0.000000 0.000000\n1.658126 5.190605 0.000000\n2.105228 1.528974 6.604351\nMn O F\n6 10 2\ndirect\n0.316911 0.331740 0.174592 Mn\n0.657879 0.667908 0.331844 Mn\n0.339566 0.349160 0.666987 Mn\n0.669014 0.684130 0.829286 Mn\n0.991998 0.994740 0.489330 Mn\n0.019392 0.978394 0.009382 Mn\n0.353099 0.972198 0.335554 O\n0.028315 0.645988 0.665085 O\n0.433699 0.432368 0.372148 O\n0.771766 0.768978 0.037995 O\n0.891566 0.893816 0.298365 O\n0.233130 0.229323 0.962756 O\n0.571129 0.567959 0.628362 O\n0.639635 0.035699 0.663764 O\n0.965084 0.358655 0.336750 O\n0.312521 0.685908 0.999813 O\n0.102051 0.104680 0.698964 F\n0.703245 0.298354 0.999022 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 4.693359880833022,
"density_atomic": 0.0964243622050079,
"volume": 186.6748152477295,
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"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.22185394,
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"updated_at": "2021-11-28T01:36:54.044000Z",
"spacegroup": 1
},
{
"id": "mp-759509",
"created_at": "2022-09-04T14:45:14.552704Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n-0.000461 5.280367 -0.004777\n-1.652662 2.634335 8.164252\n5.780668 -2.640522 -0.137964\nLi Mn O F\n8 4 8 4\ndirect\n0.889754 0.371579 0.286442 Li\n0.389588 0.871612 0.786393 Li\n0.276176 0.121441 0.537278 Li\n0.776244 0.621390 0.037285 Li\n0.223828 0.378550 0.962710 Li\n0.723756 0.878599 0.462704 Li\n0.610240 0.128414 0.213547 Li\n0.110406 0.628380 0.713600 Li\n0.092956 0.875677 0.124618 Mn\n0.407036 0.624333 0.375395 Mn\n0.593384 0.375679 0.624515 Mn\n0.906625 0.124333 0.875487 Mn\n0.833265 0.362007 0.947230 O\n0.333272 0.862007 0.447264 O\n0.002054 0.112661 0.198055 O\n0.502264 0.612638 0.697980 O\n0.497943 0.387349 0.301958 O\n0.997733 0.887369 0.802035 O\n0.666744 0.137999 0.552778 O\n0.166728 0.638003 0.052751 O\n0.163203 0.375138 0.624681 F\n0.663106 0.875103 0.124674 F\n0.336799 0.124849 0.875305 F\n0.836895 0.624889 0.375315 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 3.208480287903715,
"density_atomic": 0.09675695385959666,
"volume": 248.04418744751132,
"volume_molar": 6.223987547953077,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -158.01620430999998,
"energy_per_atom": -6.5840085129166654,
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"band_gap": 2.2011000000000003,
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"updated_at": "2021-11-28T01:37:02.064000Z",
"spacegroup": 15
},
{
"id": "mp-1228941",
"created_at": "2022-09-04T14:45:14.462769Z",
"structure_string": "Al2 Si6 Ag2 O16\n1.0\n-0.053502 0.126624 -7.278291\n-3.681831 -6.596027 2.183777\n-3.708338 6.409739 1.529922\nAl Si Ag O\n2 6 2 16\ndirect\n0.210984 0.178573 0.828833 Al\n0.789016 0.821427 0.171167 Al\n0.321192 0.803945 0.573026 Si\n0.678808 0.196055 0.426974 Si\n0.237770 0.825394 0.181209 Si\n0.762230 0.174606 0.818791 Si\n0.364188 0.575996 0.802194 Si\n0.635812 0.424004 0.197806 Si\n0.128698 0.258993 0.263468 Ag\n0.871302 0.741007 0.736532 Ag\n0.970738 0.139157 0.860347 O\n0.029262 0.860843 0.139653 O\n0.433313 0.049460 0.311631 O\n0.566687 0.950540 0.688369 O\n0.188800 0.924843 0.676030 O\n0.811200 0.075157 0.323970 O\n0.289005 0.596511 0.592808 O\n0.710995 0.403489 0.407192 O\n0.248307 0.682114 0.955845 O\n0.751693 0.317886 0.044155 O\n0.387940 0.298338 0.084996 O\n0.612060 0.701662 0.915004 O\n0.246202 0.712744 0.320467 O\n0.753798 0.287256 0.679533 O\n0.281808 0.332471 0.719925 O\n0.718192 0.667529 0.280075 O\n",
"nsites": 26,
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"elements": [
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"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O-Si",
"density": 3.2863407355083796,
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"volume": 350.7703827790692,
"volume_molar": 8.124571613594748,
"formula_full": "Al2 Si6 Ag2 O16",
"formula_reduced": "AlSi3AgO8",
"formula_anonymous": "ABC3D8",
"energy": -201.60960685,
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"spacegroup": 2
},
{
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{
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{
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"structure_string": "K4 Ru2 N2 O4 F10\n1.0\n0.000000 0.000000 6.308375\n6.420863 0.000000 0.000000\n3.210431 9.359392 0.000000\nK Ru N O F\n4 2 2 4 10\ndirect\n0.250000 0.609511 0.780978 K\n0.750000 0.390489 0.219022 K\n0.250000 0.249012 0.501976 K\n0.750000 0.750988 0.498024 K\n0.250000 0.859362 0.281277 Ru\n0.750000 0.140638 0.718723 Ru\n0.250000 0.952239 0.095521 N\n0.750000 0.047761 0.904479 N\n0.250000 0.014815 0.970371 O\n0.750000 0.985185 0.029629 O\n0.750000 0.534168 0.931664 O\n0.250000 0.465832 0.068336 O\n0.250000 0.754998 0.490005 F\n0.750000 0.245002 0.509995 F\n0.469789 0.632436 0.302469 F\n0.530211 0.934905 0.697531 F\n0.030211 0.632436 0.302469 F\n0.969789 0.934905 0.697531 F\n0.530211 0.367564 0.697531 F\n0.469789 0.065095 0.302469 F\n0.969789 0.367564 0.697531 F\n0.030211 0.065095 0.302469 F\n",
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{
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]
}