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{
"count": 146323,
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"results": [
{
"id": "mp-781009",
"created_at": "2022-09-04T14:48:13.692097Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n8.686576 0.000000 0.000000\n3.401634 8.039211 0.000000\n0.360595 0.290106 9.107169\nLi Cr P O\n12 4 8 32\ndirect\n0.134422 0.359058 0.206663 Li\n0.375324 0.130004 0.700886 Li\n0.844942 0.040677 0.550335 Li\n0.416377 0.567342 0.241646 Li\n0.894591 0.084595 0.236464 Li\n0.564611 0.435826 0.749328 Li\n0.109810 0.894106 0.770227 Li\n0.157059 0.966778 0.456708 Li\n0.963074 0.147152 0.963598 Li\n0.603469 0.871215 0.325938 Li\n0.863179 0.622472 0.776268 Li\n0.897242 0.733718 0.100903 Li\n0.513657 0.230708 0.087952 Cr\n0.233027 0.509856 0.588508 Cr\n0.769096 0.491846 0.407666 Cr\n0.489342 0.769213 0.911834 Cr\n0.287415 0.013564 0.074913 P\n0.014564 0.289739 0.571491 P\n0.571466 0.240988 0.430065 P\n0.237893 0.572547 0.928655 P\n0.759616 0.432466 0.071087 P\n0.431185 0.763121 0.570448 P\n0.990773 0.714946 0.422225 P\n0.715733 0.989864 0.918001 P\n0.112483 0.030862 0.126475 O\n0.021893 0.115000 0.614951 O\n0.324236 0.159087 0.135739 O\n0.164806 0.315080 0.634846 O\n0.628168 0.052948 0.448350 O\n0.048889 0.625765 0.940815 O\n0.707681 0.983192 0.092801 O\n0.985567 0.681326 0.592570 O\n0.160722 0.575619 0.373088 O\n0.562532 0.153529 0.877924 O\n0.334744 0.465445 0.062792 O\n0.465554 0.336275 0.563245 O\n0.472953 0.316694 0.289952 O\n0.316043 0.469478 0.791194 O\n0.736354 0.273648 0.424083 O\n0.274743 0.733218 0.916723 O\n0.735138 0.263656 0.075374 O\n0.268258 0.727063 0.577738 O\n0.674820 0.530876 0.208569 O\n0.533270 0.686871 0.708491 O\n0.540624 0.673736 0.436351 O\n0.662944 0.534950 0.936140 O\n0.430033 0.844341 0.123646 O\n0.846065 0.432421 0.621341 O\n0.011750 0.320208 0.399331 O\n0.309420 0.010669 0.901714 O\n0.946653 0.387638 0.060874 O\n0.372354 0.951145 0.550715 O\n0.845891 0.688990 0.343719 O\n0.690591 0.834176 0.867019 O\n0.981363 0.892122 0.386441 O\n0.879770 0.994795 0.856409 O\n",
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"elements": [
"Li",
"Cr",
"P",
"O"
],
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"density_atomic": 0.08805268025097322,
"volume": 635.9829120520275,
"volume_molar": 6.839247530950018,
"formula_full": "Li12 Cr4 P8 O32",
"formula_reduced": "Li3Cr(PO4)2",
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"energy": -409.84153376,
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"band_gap": 2.8064,
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"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.842000Z",
"spacegroup": 1
},
{
"id": "mp-1176983",
"created_at": "2022-09-04T14:46:58.409382Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.591489 0.000000 0.000000\n-0.095094 8.778950 0.000000\n-0.213644 -0.056502 12.045675\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065215 0.486994 0.347481 Li\n0.079214 0.913434 0.690426 Li\n0.180808 0.220336 0.178189 Li\n0.320107 0.721998 0.322402 Li\n0.419828 0.412878 0.809364 Li\n0.434951 0.989172 0.153695 Li\n0.565109 0.014183 0.846646 Li\n0.580517 0.585954 0.191301 Li\n0.680075 0.278987 0.678058 Li\n0.820198 0.780103 0.821981 Li\n0.920782 0.085949 0.309802 Li\n0.934697 0.513082 0.652590 Li\n0.252982 0.035336 0.391428 Mn\n0.752275 0.027434 0.107353 Mn\n0.243340 0.973141 0.895656 V\n0.245248 0.534529 0.108734 V\n0.254464 0.471844 0.605174 V\n0.744742 0.965861 0.608249 V\n0.745390 0.528042 0.395006 V\n0.755411 0.464490 0.890662 V\n0.040423 0.751132 0.490810 P\n0.113685 0.617304 0.847521 P\n0.116854 0.887425 0.147952 P\n0.384963 0.116798 0.650812 P\n0.385682 0.389135 0.353154 P\n0.458628 0.252404 0.009612 P\n0.541843 0.750287 0.989431 P\n0.614796 0.610297 0.647195 P\n0.613520 0.881297 0.347290 P\n0.884813 0.110467 0.853090 P\n0.885478 0.380928 0.151588 P\n0.957978 0.249995 0.509570 P\n0.052122 0.110428 0.897461 O\n0.046384 0.129050 0.445181 O\n0.054547 0.335306 0.600392 O\n0.057496 0.420153 0.189534 O\n0.097953 0.639337 0.582096 O\n0.124136 0.793701 0.830191 O\n0.139085 0.579288 0.970002 O\n0.130367 0.006225 0.248248 O\n0.175096 0.730042 0.188270 O\n0.186570 0.821883 0.434707 O\n0.229512 0.528746 0.775348 O\n0.237649 0.950142 0.063053 O\n0.265325 0.449104 0.438542 O\n0.269402 0.028018 0.723523 O\n0.312954 0.324771 0.064506 O\n0.327493 0.230305 0.311993 O\n0.362161 0.079840 0.526961 O\n0.372287 0.505816 0.254343 O\n0.375721 0.293191 0.669117 O\n0.401166 0.140019 0.916993 O\n0.445901 0.834992 0.900315 O\n0.444319 0.917904 0.307723 O\n0.447484 0.609569 0.602935 O\n0.450379 0.631054 0.055844 O\n0.550169 0.373476 0.945346 O\n0.552850 0.390613 0.397563 O\n0.556869 0.078106 0.687173 O\n0.550332 0.170151 0.101844 O\n0.601257 0.862669 0.083568 O\n0.624923 0.704644 0.330807 O\n0.627770 0.493299 0.745798 O\n0.637462 0.920307 0.470253 O\n0.672413 0.769392 0.687572 O\n0.685138 0.677787 0.933888 O\n0.732060 0.972061 0.277787 O\n0.735179 0.550323 0.561935 O\n0.762720 0.049161 0.936813 O\n0.770263 0.469467 0.224142 O\n0.813317 0.178633 0.567066 O\n0.829180 0.269205 0.812741 O\n0.872744 0.994033 0.752988 O\n0.860882 0.420432 0.029840 O\n0.877464 0.202881 0.167505 O\n0.900555 0.361874 0.418222 O\n0.941494 0.578233 0.810591 O\n0.944700 0.665350 0.399539 O\n0.949496 0.871552 0.554796 O\n0.951238 0.886253 0.102731 O\n",
"nsites": 80,
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"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.994651894800116,
"density_atomic": 0.08805374500283415,
"volume": 908.5360310049854,
"volume_molar": 6.839164830304683,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -612.68863265,
"energy_per_atom": -7.658607908125001,
"energy_above_hull": null,
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"energy_uncorrected": -566.17663265,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.243000Z",
"spacegroup": 1
},
{
"id": "mp-23716",
"created_at": "2022-09-04T14:39:05.883125Z",
"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
"nsites": 38,
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"elements": [
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"Mn",
"As",
"H",
"O"
],
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"density": 3.4550498793785867,
"density_atomic": 0.08805383364692952,
"volume": 431.55418027986195,
"volume_molar": 6.839157945294065,
"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -250.86050088,
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"updated_at": "2021-11-28T01:34:43.786000Z",
"spacegroup": 14
},
{
"id": "mp-1332646",
"created_at": "2022-09-04T14:40:56.288427Z",
"structure_string": "V12 Zn6 O24\n1.0\n3.036065 5.283102 0.000000\n-3.036065 5.283102 0.000000\n0.000000 0.255156 14.868618\nV Zn O\n12 6 24\ndirect\n0.169915 0.667668 0.832981 V\n0.496242 0.496242 0.622709 V\n0.500200 0.500200 0.997845 V\n0.667668 0.169915 0.832981 V\n0.499573 0.000495 0.500503 V\n0.828994 0.828994 0.291104 V\n0.000495 0.499573 0.500503 V\n0.833431 0.332158 0.166651 V\n0.172116 0.172116 0.712042 V\n0.332158 0.833431 0.166651 V\n0.504357 0.504357 0.376871 V\n0.835276 0.835276 0.041034 V\n0.161956 0.161956 0.957818 Zn\n0.833066 0.833066 0.666817 Zn\n0.668474 0.668474 0.833463 Zn\n0.167828 0.167828 0.333465 Zn\n0.000495 0.000495 0.500668 Zn\n0.330736 0.330736 0.166409 Zn\n0.343477 0.803491 0.915555 O\n0.496328 0.496328 0.753872 O\n0.803491 0.343477 0.915555 O\n0.347171 0.347171 0.913135 O\n0.669954 0.149014 0.579479 O\n0.996315 0.996315 0.757734 O\n0.825273 0.825273 0.423130 O\n0.518038 0.004890 0.755782 O\n0.149014 0.669954 0.579479 O\n0.839595 0.839595 0.910929 O\n0.671954 0.671954 0.577470 O\n0.004890 0.518038 0.755782 O\n0.997597 0.484514 0.245907 O\n0.328485 0.328485 0.422192 O\n0.851418 0.333305 0.420704 O\n0.484514 0.997597 0.245907 O\n0.159471 0.159471 0.093576 O\n0.175165 0.175165 0.578449 O\n0.003580 0.003580 0.243696 O\n0.333305 0.851418 0.420704 O\n0.655674 0.655674 0.085099 O\n0.185982 0.664349 0.084407 O\n0.505388 0.505388 0.243080 O\n0.664349 0.185982 0.084407 O\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.08805390687854336,
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"formula_full": "V12 Zn6 O24",
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"spacegroup": 8
},
{
"id": "mp-1181018",
"created_at": "2022-09-04T14:46:52.342063Z",
"structure_string": "Na1 Al12 Ga1 S4 O66\n1.0\n0.000000 7.813241 7.813241\n7.813241 0.000000 7.813241\n7.813241 7.813241 0.000000\nNa Al Ga S O\n1 12 1 4 66\ndirect\n0.000000 0.000000 0.000000 Na\n0.702484 0.702484 0.428984 Al\n0.702484 0.166049 0.428984 Al\n0.166049 0.702484 0.428984 Al\n0.702484 0.702484 0.166049 Al\n0.166049 0.702484 0.702484 Al\n0.702484 0.166049 0.702484 Al\n0.428984 0.166049 0.702484 Al\n0.428984 0.702484 0.702484 Al\n0.428984 0.702484 0.166049 Al\n0.166049 0.428984 0.702484 Al\n0.702484 0.428984 0.166049 Al\n0.702484 0.428984 0.702484 Al\n0.500000 0.500000 0.500000 Ga\n0.136885 0.136885 0.589346 S\n0.136885 0.136885 0.136885 S\n0.589346 0.136885 0.136885 S\n0.136885 0.589346 0.136885 S\n0.312442 0.312442 0.801677 O\n0.312442 0.573439 0.801677 O\n0.573439 0.312442 0.801677 O\n0.312442 0.312442 0.573439 O\n0.573439 0.312442 0.312442 O\n0.312442 0.573439 0.312442 O\n0.801677 0.573439 0.312442 O\n0.801677 0.312442 0.312442 O\n0.801677 0.312442 0.573439 O\n0.573439 0.801677 0.312442 O\n0.312442 0.801677 0.573439 O\n0.312442 0.801677 0.312442 O\n0.582025 0.582025 0.253925 O\n0.582025 0.582025 0.582025 O\n0.253925 0.582025 0.582025 O\n0.582025 0.253925 0.582025 O\n0.818167 0.818167 0.281909 O\n0.818167 0.081758 0.281909 O\n0.081758 0.818167 0.281909 O\n0.818167 0.818167 0.081758 O\n0.081758 0.818167 0.818167 O\n0.818167 0.081758 0.818167 O\n0.281909 0.081758 0.818167 O\n0.281909 0.818167 0.818167 O\n0.281909 0.818167 0.081758 O\n0.081758 0.281909 0.818167 O\n0.818167 0.281909 0.081758 O\n0.818167 0.281909 0.818167 O\n0.574188 0.574188 0.818448 O\n0.574188 0.033176 0.818448 O\n0.033176 0.574188 0.818448 O\n0.574188 0.574188 0.033176 O\n0.033176 0.574188 0.574188 O\n0.574188 0.033176 0.574188 O\n0.818448 0.033176 0.574188 O\n0.818448 0.574188 0.574188 O\n0.818448 0.574188 0.033176 O\n0.033176 0.818448 0.574188 O\n0.574188 0.818448 0.033176 O\n0.574188 0.818448 0.574188 O\n0.043744 0.043744 0.263401 O\n0.043744 0.649111 0.263401 O\n0.649111 0.043744 0.263401 O\n0.043744 0.043744 0.649111 O\n0.649111 0.043744 0.043744 O\n0.043744 0.649111 0.043744 O\n0.263401 0.649111 0.043744 O\n0.263401 0.043744 0.043744 O\n0.263401 0.043744 0.649111 O\n0.649111 0.263401 0.043744 O\n0.043744 0.263401 0.649111 O\n0.043744 0.263401 0.043744 O\n0.190246 0.190246 0.429263 O\n0.190246 0.190246 0.190246 O\n0.429263 0.190246 0.190246 O\n0.190246 0.429263 0.190246 O\n0.410857 0.410857 0.767428 O\n0.410857 0.410857 0.410857 O\n0.767428 0.410857 0.410857 O\n0.410857 0.767428 0.410857 O\n0.522873 0.522873 0.977127 O\n0.522873 0.977127 0.977127 O\n0.977127 0.522873 0.977127 O\n0.977127 0.522873 0.522873 O\n0.522873 0.977127 0.522873 O\n0.977127 0.977127 0.522873 O\n",
"nsites": 84,
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"elements": [
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"Al",
"Ga",
"S",
"O"
],
"chemical_system": "Al-Ga-Na-O-S",
"density": 2.786368435535666,
"density_atomic": 0.08805532600876609,
"volume": 953.945704449923,
"volume_molar": 6.839042035231899,
"formula_full": "Na1 Al12 Ga1 S4 O66",
"formula_reduced": "NaAl12Ga(S2O33)2",
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"energy": -451.38126734,
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"spacegroup": 216
},
{
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"id": "mp-1221384",
"created_at": "2022-09-04T14:47:02.111387Z",
"structure_string": "Na4 Fe6 Sb2 O16\n1.0\n3.057890 0.000000 0.000000\n0.000000 9.473072 0.000000\n0.000000 0.000000 10.976316\nNa Fe Sb O\n4 6 2 16\ndirect\n0.000000 0.017567 0.846105 Na\n0.000000 0.504079 0.642485 Na\n0.500000 0.495921 0.142485 Na\n0.500000 0.982433 0.346105 Na\n0.000000 0.680832 0.400791 Fe\n0.000000 0.165474 0.099880 Fe\n0.500000 0.834526 0.599880 Fe\n0.500000 0.319168 0.900791 Fe\n0.000000 0.180665 0.625608 Fe\n0.500000 0.819335 0.125608 Fe\n0.000000 0.693899 0.886431 Sb\n0.500000 0.306101 0.386431 Sb\n0.000000 0.770676 0.719077 O\n0.000000 0.280529 0.782462 O\n0.500000 0.719471 0.282462 O\n0.500000 0.229324 0.219077 O\n0.000000 0.673099 0.065879 O\n0.000000 0.168028 0.424758 O\n0.500000 0.831972 0.924758 O\n0.500000 0.326901 0.565879 O\n0.000000 0.443632 0.348659 O\n0.000000 0.952366 0.156453 O\n0.500000 0.047634 0.656453 O\n0.500000 0.556368 0.848659 O\n0.000000 0.362662 0.017148 O\n0.000000 0.870352 0.484264 O\n0.500000 0.129648 0.984264 O\n0.500000 0.637338 0.517148 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Na-O-Sb",
"density": 4.838867465183792,
"density_atomic": 0.0880620381831056,
"volume": 317.9576645930017,
"volume_molar": 6.838520756785445,
"formula_full": "Na4 Fe6 Sb2 O16",
"formula_reduced": "Na2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -193.91693864,
"energy_per_atom": -6.925604951428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.38893864,
"band_gap": 1.2992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9957529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.237000Z",
"spacegroup": 31
}
]
}