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{
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"results": [
{
"id": "mp-1333616",
"created_at": "2022-09-04T14:41:28.180696Z",
"structure_string": "Fe13 Si2 Sb2 O28\n1.0\n5.623672 0.000000 0.000000\n1.754252 8.635539 0.000000\n2.788774 0.006847 11.148513\nFe Si Sb O\n13 2 2 28\ndirect\n0.965436 0.635675 0.679448 Fe\n0.647887 0.355008 0.146484 Fe\n0.360811 0.361359 0.682424 Fe\n0.034564 0.364325 0.320552 Fe\n0.352113 0.644992 0.853516 Fe\n0.284090 0.995181 0.436912 Fe\n0.206106 0.643730 0.152752 Fe\n0.000000 0.000000 0.000000 Fe\n0.422042 0.001065 0.149614 Fe\n0.793894 0.356270 0.847248 Fe\n0.639189 0.638641 0.317576 Fe\n0.577958 0.998935 0.850386 Fe\n0.715910 0.004819 0.563087 Fe\n0.233160 0.313701 0.001304 Si\n0.766840 0.686299 0.998696 Si\n0.854939 0.001310 0.289050 Sb\n0.145061 0.998690 0.710950 Sb\n0.701714 0.406735 0.290926 O\n0.213646 0.350782 0.417972 O\n0.930322 0.356448 0.007789 O\n0.303608 0.123087 0.999309 O\n0.786354 0.649218 0.582028 O\n0.298286 0.593265 0.709074 O\n0.008312 0.099705 0.577293 O\n0.991688 0.900295 0.422707 O\n0.696392 0.876913 0.000691 O\n0.114736 0.886278 0.154744 O\n0.307239 0.378180 0.119662 O\n0.987908 0.585851 0.298233 O\n0.420147 0.896218 0.577689 O\n0.721325 0.124807 0.156067 O\n0.595693 0.614637 0.120122 O\n0.069678 0.643552 0.992211 O\n0.278675 0.875193 0.843933 O\n0.885264 0.113722 0.845256 O\n0.579853 0.103782 0.422311 O\n0.118834 0.135205 0.288665 O\n0.881166 0.864795 0.711335 O\n0.404307 0.385363 0.879878 O\n0.411964 0.130229 0.713003 O\n0.628767 0.346885 0.579403 O\n0.692761 0.621820 0.880338 O\n0.588036 0.869771 0.286997 O\n0.012092 0.414149 0.701767 O\n0.371233 0.653115 0.420597 O\n",
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"elements": [
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"Sb",
"O"
],
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"density": 4.5198058520775115,
"density_atomic": 0.08311628751287918,
"volume": 541.4101296695558,
"volume_molar": 7.245440021688705,
"formula_full": "Fe13 Si2 Sb2 O28",
"formula_reduced": "Fe13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -319.49013591000005,
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"updated_at": "2021-11-28T01:35:25.162000Z",
"spacegroup": 2
},
{
"id": "mp-1244980",
"created_at": "2022-09-04T14:41:28.190632Z",
"structure_string": "Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.337210928998438,
"density_atomic": 0.04123592746205983,
"volume": 2425.069742689977,
"volume_molar": 14.604111343296022,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -341.6701571,
"energy_per_atom": -3.416701571,
"energy_above_hull": null,
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"band_gap": 1.3911,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.614000Z",
"spacegroup": 1
},
{
"id": "mp-1218204",
"created_at": "2022-09-04T14:41:28.197192Z",
"structure_string": "Sr2 La2 Zn2 Ru2 O12\n1.0\n5.695293 0.000000 0.000000\n0.000000 5.642754 0.000000\n0.000000 5.619535 7.958316\nSr La Zn Ru O\n2 2 2 2 12\ndirect\n0.217158 0.243982 0.250645 Sr\n0.782842 0.243982 0.750645 Sr\n0.291635 0.758200 0.751628 La\n0.708365 0.758200 0.251628 La\n0.755844 0.499658 0.001322 Zn\n0.244156 0.499658 0.501322 Zn\n0.751021 0.000258 0.499839 Ru\n0.248979 0.000258 0.999839 Ru\n0.763601 0.329398 0.258188 O\n0.236399 0.329398 0.758188 O\n0.727148 0.689584 0.741844 O\n0.272852 0.689584 0.241844 O\n0.951498 0.762033 0.455974 O\n0.048502 0.762033 0.955974 O\n0.537685 0.233669 0.538131 O\n0.462315 0.233669 0.038131 O\n0.035079 0.153515 0.543841 O\n0.964921 0.153515 0.043841 O\n0.478320 0.829702 0.458588 O\n0.521680 0.829702 0.958588 O\n",
"nsites": 20,
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"elements": [
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"La",
"Zn",
"Ru",
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],
"chemical_system": "La-O-Ru-Sr-Zn",
"density": 6.349804529264316,
"density_atomic": 0.07819907700149895,
"volume": 255.75749442179008,
"volume_molar": 7.701038159164674,
"formula_full": "Sr2 La2 Zn2 Ru2 O12",
"formula_reduced": "SrLaZnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -144.12175272,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.080000Z",
"spacegroup": 7
},
{
"id": "mp-1227304",
"created_at": "2022-09-04T14:41:28.198630Z",
"structure_string": "Ba1 Tb1 Fe2 O5\n1.0\n3.978997 0.000000 0.000000\n0.000000 3.978997 0.000000\n0.000000 0.000000 7.607768\nBa Tb Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.267690 Fe\n0.500000 0.500000 0.732310 Fe\n0.500000 0.000000 0.314882 O\n0.500000 0.000000 0.685118 O\n0.000000 0.500000 0.314882 O\n0.000000 0.500000 0.685118 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Tb",
"density": 6.7268300736388085,
"density_atomic": 0.0747202000155308,
"volume": 120.44935637390324,
"volume_molar": 8.05958865038943,
"formula_full": "Ba1 Tb1 Fe2 O5",
"formula_reduced": "BaTbFe2O5",
"formula_anonymous": "ABC2D5",
"energy": -71.23019379,
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"updated_at": "2021-11-28T01:35:17.098000Z",
"spacegroup": 123
},
{
"id": "mp-10453",
"created_at": "2022-09-04T14:41:28.203801Z",
"structure_string": "Lu1 Si2 Ru2\n1.0\n-2.085657 2.085657 4.711054\n2.085657 -2.085657 4.711054\n2.085657 2.085657 -4.711054\nLu Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.630197 0.630197 0.000000 Si\n0.369803 0.369803 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"Ru"
],
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"density": 8.777116988666759,
"density_atomic": 0.06099667418032396,
"volume": 81.97168234482001,
"volume_molar": 9.87290018829026,
"formula_full": "Lu1 Si2 Ru2",
"formula_reduced": "Lu(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -38.25698679,
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"updated_at": "2021-11-28T01:35:19.983000Z",
"spacegroup": 139
},
{
"id": "mp-1068869",
"created_at": "2022-09-04T14:41:28.209198Z",
"structure_string": "Th1 Si3 Ir1\n1.0\n-2.143373 2.143373 4.867467\n2.143373 -2.143373 4.867467\n2.143373 2.143373 -4.867467\nTh Si Ir\n1 3 1\ndirect\n0.999261 0.999261 0.000000 Th\n0.409896 0.409896 0.000000 Si\n0.264981 0.764981 0.500000 Si\n0.764981 0.264981 0.500000 Si\n0.654882 0.654882 0.000000 Ir\n",
"nsites": 5,
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"elements": [
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"Si",
"Ir"
],
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"density": 9.440422021360307,
"density_atomic": 0.05589995856346135,
"volume": 89.44550458518977,
"volume_molar": 10.773068379224764,
"formula_full": "Th1 Si3 Ir1",
"formula_reduced": "ThSi3Ir",
"formula_anonymous": "ABC3",
"energy": -36.70973612,
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"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:21.911000Z",
"spacegroup": 107
},
{
"id": "mp-1102044",
"created_at": "2022-09-04T14:41:28.210598Z",
"structure_string": "La2 Co10\n1.0\n0.000000 -5.053522 0.000000\n4.380632 -2.526761 -3.961626\n4.380632 -2.526761 3.961626\nLa Co\n2 10\ndirect\n0.031899 0.000000 0.000000 La\n0.011335 0.500000 0.500000 La\n0.673316 0.320017 0.320017 Co\n0.313349 0.679983 0.679983 Co\n0.384436 0.156038 0.156038 Co\n0.696512 0.843962 0.843962 Co\n0.518716 0.258095 0.741905 Co\n0.518716 0.741905 0.258095 Co\n0.518081 0.505987 0.993712 Co\n0.017779 0.494013 0.006288 Co\n0.017779 0.006288 0.494013 Co\n0.518081 0.993712 0.505987 Co\n",
"nsites": 12,
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"elements": [
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"Co"
],
"chemical_system": "Co-La",
"density": 8.209285582300048,
"density_atomic": 0.06841429328825008,
"volume": 175.40194341320426,
"volume_molar": 8.802459940098924,
"formula_full": "La2 Co10",
"formula_reduced": "LaCo5",
"formula_anonymous": "AB5",
"energy": -81.17054371,
"energy_per_atom": -6.764211975833334,
"energy_above_hull": null,
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"energy_uncorrected": -81.17054371,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:20.820000Z",
"spacegroup": 44
},
{
"id": "mp-1374543",
"created_at": "2022-09-04T14:41:28.221361Z",
"structure_string": "Zn6 Mo4 O14\n1.0\n2.672851 -9.633367 0.000000\n2.672851 9.633367 0.000000\n0.000000 0.000000 5.323137\nZn Mo O\n6 4 14\ndirect\n0.734367 0.734367 0.263129 Zn\n0.265633 0.265633 0.763129 Zn\n0.988960 0.579249 0.218558 Zn\n0.011040 0.420751 0.718558 Zn\n0.579249 0.988960 0.218558 Zn\n0.420751 0.011040 0.718558 Zn\n0.148582 0.355381 0.242643 Mo\n0.851418 0.644619 0.742643 Mo\n0.644619 0.851418 0.742643 Mo\n0.355381 0.148582 0.242643 Mo\n0.346491 0.936210 0.342075 O\n0.653509 0.063790 0.842075 O\n0.063790 0.653509 0.842075 O\n0.936210 0.346491 0.342075 O\n0.545142 0.277239 0.917830 O\n0.454858 0.722761 0.417830 O\n0.722761 0.454858 0.417830 O\n0.277239 0.545142 0.917830 O\n0.989161 0.839870 0.066411 O\n0.010839 0.160130 0.566411 O\n0.369447 0.369447 0.141835 O\n0.630553 0.630553 0.641835 O\n0.839870 0.989161 0.066411 O\n0.160130 0.010839 0.566411 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 6.058817689996812,
"density_atomic": 0.087550926683749,
"volume": 274.1261675812145,
"volume_molar": 6.878443196555927,
"formula_full": "Zn6 Mo4 O14",
"formula_reduced": "Zn3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -162.67542429999995,
"energy_per_atom": -6.778142679166664,
"energy_above_hull": null,
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"energy_uncorrected": -140.2494243,
"band_gap": 1.6887000000000003,
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"updated_at": "2021-11-28T01:35:20.198000Z",
"spacegroup": 36
},
{
"id": "mp-1297694",
"created_at": "2022-09-04T14:41:27.268090Z",
"structure_string": "Mn10 Sn2 O16\n1.0\n-6.153161 -0.026772 0.049170\n-3.000762 9.146238 -4.498385\n-3.053398 -3.114958 -4.593547\nMn Sn O\n10 2 16\ndirect\n0.238193 0.628516 0.872053 Mn\n0.621104 0.808913 0.436723 Mn\n0.136682 0.807872 0.429379 Mn\n0.618714 0.813793 0.951838 Mn\n0.623329 0.070409 0.685974 Mn\n0.239413 0.128533 0.372205 Mn\n0.621833 0.308939 0.936715 Mn\n0.137886 0.307793 0.929217 Mn\n0.619346 0.313742 0.451556 Mn\n0.622524 0.570320 0.185901 Mn\n0.016551 0.991337 0.005239 Sn\n0.016377 0.491197 0.505240 Sn\n0.408440 0.426161 0.308805 O\n0.408522 0.926277 0.808643 O\n0.851961 0.433929 0.328890 O\n0.851488 0.933932 0.829614 O\n0.898944 0.191131 0.041474 O\n0.897683 0.691120 0.542175 O\n0.886952 0.429150 0.835819 O\n0.885570 0.929312 0.335927 O\n0.396169 0.699487 0.050367 O\n0.396617 0.199474 0.550913 O\n0.838708 0.705229 0.066521 O\n0.839712 0.205253 0.565854 O\n0.358946 0.195046 0.036291 O\n0.358211 0.694934 0.535988 O\n0.355562 0.424078 0.825027 O\n0.354563 0.924123 0.325653 O\n",
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