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{
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"results": [
{
"id": "mp-774846",
"created_at": "2022-09-04T14:47:14.252226Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n3.124777 5.442988 0.000000\n-3.124777 5.442988 0.000000\n0.000000 0.285833 10.142454\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.672924 0.672924 0.104495 Li\n0.995291 0.995291 0.010860 Li\n0.993731 0.993731 0.503659 Li\n0.333627 0.333627 0.591327 Li\n0.832502 0.832502 0.790651 Cr\n0.166638 0.664301 0.286729 Cr\n0.664301 0.166638 0.286729 Cr\n0.335918 0.832959 0.784654 Sn\n0.832959 0.335918 0.784654 Sn\n0.166615 0.166615 0.287235 Sn\n0.675508 0.675508 0.508021 Te\n0.348211 0.348211 0.019735 Te\n0.302869 0.837769 0.395671 O\n0.511931 0.511931 0.668510 O\n0.665705 0.665705 0.892078 O\n0.997011 0.997011 0.687288 O\n0.996334 0.996334 0.191185 O\n0.837769 0.302869 0.395671 O\n0.510520 0.960187 0.647785 O\n0.960187 0.510520 0.647785 O\n0.152060 0.152060 0.892693 O\n0.844080 0.844080 0.401156 O\n0.035301 0.493549 0.169329 O\n0.493549 0.035301 0.169329 O\n0.334977 0.334977 0.388056 O\n0.175870 0.684021 0.912877 O\n0.479894 0.479894 0.161094 O\n0.684021 0.175870 0.912877 O\n",
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],
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"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
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"spacegroup": 8
},
{
"id": "mp-505478",
"created_at": "2022-09-04T14:45:37.873954Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.162152 5.261009 0.000000\n-4.162152 5.261009 0.000000\n0.000000 4.086704 8.331619\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.868347 0.131653 0.750000 Na\n0.131653 0.868347 0.250000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.472825 0.527175 0.750000 B\n0.527175 0.472825 0.250000 B\n0.845551 0.708192 0.676274 P\n0.291808 0.154449 0.823726 P\n0.154449 0.291808 0.323726 P\n0.708192 0.845551 0.176274 P\n0.339592 0.690118 0.922505 H\n0.309882 0.660408 0.577495 H\n0.660408 0.309882 0.077495 H\n0.690118 0.339592 0.422505 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.691926 0.530206 0.749122 O\n0.469794 0.308074 0.750878 O\n0.308074 0.469794 0.250878 O\n0.530206 0.691926 0.249122 O\n0.964189 0.362506 0.457837 O\n0.637494 0.035811 0.042163 O\n0.035811 0.637494 0.542163 O\n0.362506 0.964189 0.957837 O\n0.071480 0.274297 0.890564 O\n0.725703 0.928520 0.609436 O\n0.928520 0.725703 0.109436 O\n0.274297 0.071480 0.390564 O\n0.925232 0.724811 0.807221 O\n0.275189 0.074768 0.692779 O\n0.074768 0.275189 0.192779 O\n0.724811 0.925232 0.307221 O\n0.315124 0.567097 0.898532 O\n0.432903 0.684876 0.601468 O\n0.684876 0.432903 0.101468 O\n0.567097 0.315124 0.398532 O\n",
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"elements": [
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],
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"formula_full": "Na2 Fe2 B2 P4 H6 O20",
"formula_reduced": "NaFeBP2H3O10",
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"energy": -254.91323817,
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"updated_at": "2021-11-28T01:37:02.125000Z",
"spacegroup": 15
},
{
"id": "mp-699146",
"created_at": "2022-09-04T14:47:15.080025Z",
"structure_string": "Mg6 Al2 Fe2 Si6 O24\n1.0\n5.029414 0.000000 0.000000\n0.000000 4.858278 0.000000\n0.000000 0.004881 14.090010\nMg Al Fe Si O\n6 2 2 6 24\ndirect\n0.052066 0.240719 0.243457 Mg\n0.054279 0.237248 0.756610 Mg\n0.554279 0.762752 0.243390 Mg\n0.552066 0.759281 0.756543 Mg\n0.436358 0.736693 0.999458 Mg\n0.936358 0.263307 0.000542 Mg\n0.506069 0.242681 0.629474 Al\n0.006069 0.757319 0.370526 Al\n0.441436 0.729313 0.499782 Fe\n0.941436 0.270687 0.500218 Fe\n0.493190 0.251818 0.876196 Si\n0.493389 0.250989 0.123327 Si\n0.508031 0.240406 0.371364 Si\n0.993190 0.748182 0.123804 Si\n0.008031 0.759594 0.628636 Si\n0.993389 0.749011 0.876673 Si\n0.527719 0.146827 0.999377 O\n0.551459 0.128931 0.496890 O\n0.812847 0.078881 0.346554 O\n0.788457 0.054055 0.149682 O\n0.790091 0.049902 0.849638 O\n0.827791 0.059679 0.652268 O\n0.327791 0.940321 0.347732 O\n0.290091 0.950098 0.150362 O\n0.312847 0.921119 0.653446 O\n0.288457 0.945945 0.850318 O\n0.027719 0.853173 0.000623 O\n0.051459 0.871069 0.503110 O\n0.957843 0.646929 0.243818 O\n0.957949 0.643483 0.751186 O\n0.696013 0.553804 0.903002 O\n0.692689 0.552978 0.096184 O\n0.697873 0.545952 0.406128 O\n0.714458 0.564720 0.593242 O\n0.192689 0.447022 0.903816 O\n0.196013 0.446196 0.096998 O\n0.197873 0.454048 0.593872 O\n0.214458 0.435280 0.406758 O\n0.457949 0.356517 0.248814 O\n0.457843 0.353071 0.756182 O\n",
"nsites": 40,
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"elements": [
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"Al",
"Fe",
"Si",
"O"
],
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"density": 4.167183067246935,
"density_atomic": 0.11618470009063755,
"volume": 344.2794100152202,
"volume_molar": 5.183247669703524,
"formula_full": "Mg6 Al2 Fe2 Si6 O24",
"formula_reduced": "Mg3AlFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -300.82749768,
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"updated_at": "2021-11-28T01:37:59.318000Z",
"spacegroup": 4
},
{
"id": "mp-6770",
"created_at": "2022-09-04T14:45:14.598946Z",
"structure_string": "Ba2 La4 Mn2 S10\n1.0\n-4.014239 4.014239 6.888766\n4.014239 -4.014239 6.888766\n4.014239 4.014239 -6.888766\nBa La Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337113 0.162887 0.500000 La\n0.162887 0.662887 0.825774 La\n0.837113 0.337113 0.174226 La\n0.662887 0.837113 0.500000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.484691 0.984691 0.198990 S\n0.214298 0.714298 0.198990 S\n0.515309 0.015309 0.801010 S\n0.015309 0.214298 0.500000 S\n0.714298 0.515309 0.500000 S\n0.984691 0.785702 0.500000 S\n0.285702 0.484691 0.500000 S\n0.785702 0.285702 0.801010 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"La",
"Mn",
"S"
],
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"density": 4.715069517118531,
"density_atomic": 0.04053821569072754,
"volume": 444.02546321537307,
"volume_molar": 14.855465780595438,
"formula_full": "Ba2 La4 Mn2 S10",
"formula_reduced": "BaLa2MnS5",
"formula_anonymous": "ABC2D5",
"energy": -121.52687196,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:51.831000Z",
"spacegroup": 140
},
{
"id": "mp-558155",
"created_at": "2022-09-04T14:41:25.301161Z",
"structure_string": "K2 Fe2 F8\n1.0\n1.998558 -6.188625 0.000000\n1.998558 6.188625 0.000000\n0.000000 0.000000 7.755596\nK Fe F\n2 2 8\ndirect\n0.270993 0.729007 0.750000 K\n0.729007 0.270993 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.849707 0.150293 0.552520 F\n0.150293 0.849707 0.447479 F\n0.150293 0.849707 0.052520 F\n0.849707 0.150293 0.947480 F\n0.500000 0.500000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.040336 0.959664 0.750000 F\n0.959664 0.040336 0.250000 F\n",
"nsites": 12,
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"elements": [
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"Fe",
"F"
],
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"density": 2.959094616141691,
"density_atomic": 0.06254968812115462,
"volume": 191.84747934724777,
"volume_molar": 9.627771042335993,
"formula_full": "K2 Fe2 F8",
"formula_reduced": "KFeF4",
"formula_anonymous": "ABC4",
"energy": -68.56091281,
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"updated_at": "2021-11-28T01:35:20.109000Z",
"spacegroup": 63
},
{
"id": "mp-763588",
"created_at": "2022-09-04T14:41:45.991139Z",
"structure_string": "Li2 Fe2 C4 O12\n1.0\n7.778644 0.000000 0.000000\n0.000000 5.171685 0.000000\n0.000000 2.360470 5.927968\nLi Fe C O\n2 2 4 12\ndirect\n0.437694 0.447800 0.934212 Li\n0.937694 0.552200 0.065788 Li\n0.499593 0.756709 0.271764 Fe\n0.999593 0.243291 0.728236 Fe\n0.235138 0.488069 0.366457 C\n0.735138 0.511931 0.633543 C\n0.262996 0.970739 0.887157 C\n0.762996 0.029261 0.112843 C\n0.368379 0.377301 0.311132 O\n0.086409 0.364275 0.411805 O\n0.754585 0.262307 0.630997 O\n0.254585 0.737693 0.369003 O\n0.586409 0.635725 0.588195 O\n0.868379 0.622699 0.688868 O\n0.119691 0.855790 0.859762 O\n0.403768 0.832674 0.946277 O\n0.753844 0.762101 0.154100 O\n0.253844 0.237899 0.845900 O\n0.903768 0.167326 0.053723 O\n0.619691 0.144210 0.140238 O\n",
"nsites": 20,
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"C",
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],
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"volume": 238.47442550490206,
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"formula_full": "Li2 Fe2 C4 O12",
"formula_reduced": "LiFe(CO3)2",
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},
{
"id": "mp-1174874",
"created_at": "2022-09-04T14:43:15.425458Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n8.596560 0.000000 0.000000\n0.000000 5.157848 0.000000\n0.000000 1.907504 4.798076\nLi Mn Co O\n7 2 3 12\ndirect\n0.167674 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.832326 0.000000 0.500000 Li\n0.663312 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.336688 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.333420 0.000000 0.000000 Mn\n0.666580 0.000000 0.000000 Mn\n0.167978 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.832022 0.500000 0.000000 Co\n0.171567 0.770357 0.238263 O\n0.000000 0.266945 0.216202 O\n0.828433 0.770357 0.238263 O\n0.676627 0.245832 0.211169 O\n0.500000 0.783107 0.234996 O\n0.323373 0.245832 0.211169 O\n0.171567 0.229643 0.761737 O\n0.000000 0.733055 0.783798 O\n0.828433 0.229643 0.761737 O\n0.676627 0.754168 0.788831 O\n0.500000 0.216893 0.765004 O\n0.323373 0.754168 0.788831 O\n",
"nsites": 24,
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],
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"density_atomic": 0.1128108523968421,
"volume": 212.7454893752033,
"volume_molar": 5.338263679468994,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.25626918,
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"spacegroup": 10
},
{
"id": "mp-1299481",
"created_at": "2022-09-04T14:46:30.685826Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.894556 0.002476 3.884829\n-7.784722 0.004372 3.880320\n0.002808 -7.716629 3.876932\nSr La Co O\n2 4 6 18\ndirect\n0.666328 0.581762 0.247948 Sr\n0.666752 0.082076 0.751001 Sr\n0.327158 0.412510 0.755155 La\n0.335957 0.922785 0.247324 La\n0.003046 0.249814 0.250826 La\n0.996718 0.747943 0.754284 La\n0.664563 0.831437 0.500875 Co\n0.667331 0.333265 0.999940 Co\n0.331710 0.665760 0.001706 Co\n0.333865 0.166552 0.501167 Co\n0.998106 0.498220 0.500614 Co\n0.000012 0.999545 0.999523 Co\n0.669039 0.834545 0.996750 O\n0.666634 0.333675 0.500387 O\n0.166879 0.579549 0.246270 O\n0.167897 0.085256 0.751921 O\n0.167442 0.834909 0.997069 O\n0.173143 0.331249 0.500834 O\n0.332167 0.170550 0.005402 O\n0.321140 0.669725 0.501568 O\n0.000443 0.494412 0.995161 O\n0.013112 0.001826 0.495201 O\n0.488006 0.737127 0.755973 O\n0.495249 0.243488 0.248343 O\n0.837579 0.422383 0.752695 O\n0.840836 0.930453 0.243733 O\n0.498550 0.493783 0.994982 O\n0.494927 0.000258 0.495694 O\n0.836490 0.172086 0.003951 O\n0.838924 0.673059 0.503702 O\n",
"nsites": 30,
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"density": 6.50914161324821,
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"volume": 350.12408586278394,
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"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.26038839,
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"spacegroup": 12
},
{
"id": "mp-1191609",
"created_at": "2022-09-04T14:47:56.848984Z",
"structure_string": "V4 Fe2 Ag2 O14\n1.0\n-5.710691 0.000000 0.000000\n1.468390 7.455581 0.000000\n-0.075162 -3.399225 -7.008089\nV Fe Ag O\n4 2 2 14\ndirect\n0.307952 0.227575 0.212406 V\n0.692048 0.772425 0.787594 V\n0.295474 0.217525 0.746078 V\n0.704526 0.782475 0.253922 V\n0.824540 0.318983 0.523033 Fe\n0.175460 0.681017 0.476967 Fe\n0.172991 0.664842 0.963119 Ag\n0.827009 0.335158 0.036881 Ag\n0.102662 0.368152 0.361306 O\n0.897338 0.631848 0.638694 O\n0.076949 0.344602 0.726324 O\n0.923051 0.655398 0.273676 O\n0.219635 0.972094 0.594344 O\n0.780365 0.027906 0.405656 O\n0.324302 0.254619 0.990489 O\n0.675698 0.745381 0.009511 O\n0.567634 0.322960 0.697844 O\n0.432366 0.677040 0.302156 O\n0.590793 0.304625 0.325914 O\n0.409207 0.695375 0.674086 O\n0.211101 0.987254 0.158566 O\n0.788899 0.012746 0.841434 O\n",
"nsites": 22,
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],
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"formula_full": "V4 Fe2 Ag2 O14",
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{
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{
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{
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"structure_string": "Mn2 Si14 N20\n1.0\n6.730119 0.000000 0.049899\n0.000000 6.894571 0.000000\n-2.530072 0.000000 9.379956\nMn Si N\n2 14 20\ndirect\n0.997587 0.933809 0.701045 Mn\n0.997587 0.066191 0.201045 Mn\n0.541212 0.979394 0.822703 Si\n0.541212 0.020606 0.322703 Si\n0.349472 0.022215 0.019056 Si\n0.349472 0.977785 0.519056 Si\n0.109635 0.400173 0.073280 Si\n0.109635 0.599827 0.573280 Si\n0.660095 0.361404 0.990732 Si\n0.660095 0.638596 0.490732 Si\n0.843567 0.615815 0.807628 Si\n0.843567 0.384185 0.307628 Si\n0.298295 0.618343 0.881686 Si\n0.298295 0.381657 0.381686 Si\n0.484329 0.366728 0.685269 Si\n0.484329 0.633272 0.185269 Si\n0.748207 0.845367 0.810109 N\n0.748207 0.154633 0.310109 N\n0.553369 0.136175 0.967790 N\n0.553369 0.863825 0.467790 N\n0.313202 0.869575 0.864358 N\n0.313202 0.130425 0.364358 N\n0.152079 0.159376 0.044283 N\n0.152079 0.840624 0.544283 N\n0.289278 0.505663 0.722031 N\n0.289278 0.494337 0.222031 N\n0.445388 0.119598 0.669862 N\n0.445388 0.880402 0.169862 N\n0.882493 0.383825 0.130932 N\n0.882493 0.616175 0.630932 N\n0.075699 0.568890 0.933733 N\n0.075699 0.431110 0.433733 N\n0.699597 0.413430 0.823610 N\n0.699597 0.586570 0.323610 N\n0.498796 0.541880 0.021191 N\n0.498796 0.458120 0.521191 N\n",
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}