HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12155",
"results": [
{
"id": "mp-653450",
"created_at": "2022-09-04T14:45:14.330276Z",
"structure_string": "Cu2 Ag14 As8 Cl2 O28\n1.0\n4.562456 5.243620 0.000000\n-4.562456 5.243620 0.000000\n0.000000 1.515661 16.701954\nCu Ag As Cl O\n2 14 8 2 28\ndirect\n0.713424 0.723467 0.159013 Cu\n0.723467 0.713424 0.659013 Cu\n0.495069 0.015975 0.990817 Ag\n0.595665 0.115964 0.483641 Ag\n0.117029 0.331865 0.156933 Ag\n0.853754 0.385822 0.321833 Ag\n0.331865 0.117029 0.656933 Ag\n0.942467 0.057072 0.000015 Ag\n0.015975 0.495069 0.490817 Ag\n0.514558 0.367847 0.814733 Ag\n0.115964 0.595665 0.983641 Ag\n0.385822 0.853754 0.821833 Ag\n0.057072 0.942467 0.500015 Ag\n0.948790 0.416662 0.819809 Ag\n0.416662 0.948790 0.319809 Ag\n0.367847 0.514558 0.314733 Ag\n0.188684 0.840152 0.157075 As\n0.840152 0.188684 0.657075 As\n0.622873 0.523929 0.996985 As\n0.247244 0.613072 0.655227 As\n0.523929 0.622873 0.496985 As\n0.900168 0.871627 0.315468 As\n0.871627 0.900168 0.815468 As\n0.613072 0.247244 0.155227 As\n0.242121 0.175878 0.891776 Cl\n0.175878 0.242121 0.391776 Cl\n0.452915 0.581795 0.927336 O\n0.417656 0.239813 0.221596 O\n0.025971 0.730861 0.628870 O\n0.724894 0.643994 0.549062 O\n0.053474 0.676037 0.123620 O\n0.768436 0.409500 0.174935 O\n0.643994 0.724894 0.049062 O\n0.504794 0.353960 0.063177 O\n0.972892 0.053515 0.737686 O\n0.846171 0.413869 0.963935 O\n0.730861 0.025971 0.128870 O\n0.769660 0.714866 0.272027 O\n0.714866 0.769660 0.772027 O\n0.213402 0.027267 0.087169 O\n0.395642 0.737188 0.202313 O\n0.239813 0.417655 0.721596 O\n0.027267 0.213402 0.587169 O\n0.737188 0.395642 0.702313 O\n0.676037 0.053474 0.623620 O\n0.409500 0.768436 0.674935 O\n0.747927 0.067554 0.348751 O\n0.413869 0.846171 0.463935 O\n0.353960 0.504794 0.563177 O\n0.748649 0.051259 0.883169 O\n0.053515 0.972892 0.237686 O\n0.051259 0.748649 0.383169 O\n0.067554 0.747927 0.848751 O\n0.581795 0.452915 0.427336 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Cu",
"Ag",
"As",
"Cl",
"O"
],
"chemical_system": "Ag-As-Cl-Cu-O",
"density": 5.725635810283693,
"density_atomic": 0.06757196998626185,
"volume": 799.1479308799021,
"volume_molar": 8.912187644113928,
"formula_full": "Cu2 Ag14 As8 Cl2 O28",
"formula_reduced": "CuAg7As4ClO14",
"formula_anonymous": "ABC4D7E14",
"energy": -286.98611725,
"energy_per_atom": -5.314557726851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.52211725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0033735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.985000Z",
"spacegroup": 9
},
{
"id": "mp-1214446",
"created_at": "2022-09-04T14:47:12.547259Z",
"structure_string": "Ba8 Lu3 Pt4 O18\n1.0\n8.393769 0.000000 0.000000\n0.000000 8.393769 0.000000\n0.000000 0.000000 8.393769\nBa Lu Pt O\n8 3 4 18\ndirect\n0.238039 0.238039 0.238039 Ba\n0.761961 0.761961 0.761961 Ba\n0.761961 0.761961 0.238039 Ba\n0.761961 0.238039 0.761961 Ba\n0.238039 0.238039 0.761961 Ba\n0.238039 0.761961 0.238039 Ba\n0.238039 0.761961 0.761961 Ba\n0.761961 0.238039 0.238039 Ba\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.241617 0.000000 0.000000 O\n0.758383 0.000000 0.000000 O\n0.000000 0.241617 0.000000 O\n0.000000 0.758383 0.000000 O\n0.000000 0.000000 0.241617 O\n0.000000 0.000000 0.758383 O\n0.258754 0.500000 0.000000 O\n0.741246 0.500000 0.000000 O\n0.000000 0.258754 0.500000 O\n0.500000 0.258754 0.000000 O\n0.000000 0.741246 0.500000 O\n0.500000 0.741246 0.000000 O\n0.500000 0.000000 0.258754 O\n0.258754 0.000000 0.500000 O\n0.500000 0.000000 0.741246 O\n0.741246 0.000000 0.500000 O\n0.000000 0.500000 0.258754 O\n0.000000 0.500000 0.741246 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ba",
"Lu",
"Pt",
"O"
],
"chemical_system": "Ba-Lu-O-Pt",
"density": 7.558361431686179,
"density_atomic": 0.05580111804421049,
"volume": 591.3860000771765,
"volume_molar": 10.792150715024631,
"formula_full": "Ba8 Lu3 Pt4 O18",
"formula_reduced": "Ba8Lu3(Pt2O9)2",
"formula_anonymous": "A3B4C8D18",
"energy": -231.14025322,
"energy_per_atom": -7.004250097575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.77425322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9293141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.005000Z",
"spacegroup": 221
},
{
"id": "mp-775774",
"created_at": "2022-09-04T14:47:12.609981Z",
"structure_string": "Ag2 Bi2 O6\n1.0\n4.030136 -5.443666 0.000000\n4.030136 5.443666 0.000000\n0.000000 0.000000 3.520904\nAg Bi O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.046751 0.311639 0.000000 O\n0.311639 0.046751 0.000000 O\n0.357488 0.642512 0.500000 O\n0.642512 0.357488 0.500000 O\n0.953249 0.688361 0.000000 O\n0.688361 0.953249 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 7.843217926395456,
"density_atomic": 0.06472985699810366,
"volume": 154.488213998263,
"volume_molar": 9.303497704585421,
"formula_full": "Ag2 Bi2 O6",
"formula_reduced": "AgBiO3",
"formula_anonymous": "ABC3",
"energy": -53.40340333,
"energy_per_atom": -5.340340333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.28140333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6441786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.637000Z",
"spacegroup": 65
},
{
"id": "mp-726170",
"created_at": "2022-09-04T14:45:14.285594Z",
"structure_string": "Rb4 F12\n1.0\n6.887774 0.000000 0.000000\n0.000000 4.642842 0.000000\n0.000000 0.183015 9.661707\nRb F\n4 12\ndirect\n0.232247 0.071299 0.370725 Rb\n0.263071 0.396674 0.876109 Rb\n0.732247 0.928701 0.629275 Rb\n0.763071 0.603326 0.123891 Rb\n0.042905 0.036050 0.071969 F\n0.462677 0.479847 0.590261 F\n0.542905 0.963950 0.928031 F\n0.962677 0.520153 0.409739 F\n0.633236 0.982431 0.331906 F\n0.863088 0.508899 0.830011 F\n0.133236 0.017569 0.668094 F\n0.363088 0.491101 0.169989 F\n0.202014 0.762060 0.119429 F\n0.299550 0.750258 0.629233 F\n0.702014 0.237940 0.880571 F\n0.799550 0.249742 0.370767 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Rb",
"F"
],
"chemical_system": "F-Rb",
"density": 3.0626301061781716,
"density_atomic": 0.05178492200432191,
"volume": 308.9702442472475,
"volume_molar": 11.629139384428152,
"formula_full": "Rb4 F12",
"formula_reduced": "RbF3",
"formula_anonymous": "AB3",
"energy": -55.90853944,
"energy_per_atom": -3.494283715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.36453944,
"band_gap": 2.0653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.312000Z",
"spacegroup": 4
},
{
"id": "mp-18933",
"created_at": "2022-09-04T14:45:14.305539Z",
"structure_string": "Li16 W8 O32\n1.0\n-6.114306 6.114306 4.247616\n6.114306 -6.114306 4.247616\n6.114306 6.114306 -4.247616\nLi W O\n16 8 32\ndirect\n0.490248 0.375000 0.615248 Li\n0.125000 0.240248 0.615248 Li\n0.625000 0.509752 0.384752 Li\n0.759752 0.875000 0.384752 Li\n0.759752 0.375000 0.884752 Li\n0.125000 0.509752 0.884752 Li\n0.625000 0.240248 0.115248 Li\n0.490248 0.875000 0.115248 Li\n0.869446 0.130554 0.000000 Li\n0.380554 0.880554 0.761109 Li\n0.130554 0.130554 0.261109 Li\n0.119446 0.880554 0.500000 Li\n0.380554 0.619446 0.500000 Li\n0.869446 0.869446 0.738891 Li\n0.119446 0.619446 0.238891 Li\n0.130554 0.869446 0.000000 Li\n0.900504 0.536313 0.635809 W\n0.900504 0.264694 0.364191 W\n0.514694 0.650504 0.864191 W\n0.786313 0.650504 0.135809 W\n0.349496 0.485306 0.135809 W\n0.463687 0.099496 0.364191 W\n0.735306 0.099496 0.635809 W\n0.349496 0.213687 0.864191 W\n0.112003 0.735047 0.623044 O\n0.966864 0.360252 0.606612 O\n0.753641 0.360252 0.393388 O\n0.610252 0.716864 0.106612 O\n0.496359 0.389748 0.106612 O\n0.283136 0.389748 0.893388 O\n0.639748 0.033136 0.393388 O\n0.610252 0.503641 0.893388 O\n0.495743 0.150523 0.885578 O\n0.860165 0.245743 0.845221 O\n0.400523 0.014945 0.154779 O\n0.264945 0.610165 0.114422 O\n0.849477 0.504257 0.114422 O\n0.389835 0.735055 0.885578 O\n0.754257 0.139835 0.154779 O\n0.985055 0.599477 0.845221 O\n0.754257 0.599477 0.614422 O\n0.389835 0.504257 0.654779 O\n0.849477 0.735055 0.345221 O\n0.985055 0.139835 0.385578 O\n0.400523 0.245743 0.385578 O\n0.860165 0.014945 0.614422 O\n0.495743 0.610165 0.345221 O\n0.264945 0.150522 0.654779 O\n0.738959 0.862003 0.876956 O\n0.985047 0.862003 0.123044 O\n0.137997 0.261041 0.123044 O\n0.264953 0.887997 0.376956 O\n0.511041 0.887997 0.623044 O\n0.137997 0.014953 0.876956 O\n0.639748 0.246359 0.606612 O\n0.112003 0.488959 0.376956 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 5.473633983469265,
"density_atomic": 0.08816342387040906,
"volume": 635.1840427875635,
"volume_molar": 6.830656632451018,
"formula_full": "Li16 W8 O32",
"formula_reduced": "Li2WO4",
"formula_anonymous": "AB2C4",
"energy": -423.98927023,
"energy_per_atom": -7.571236968392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.50127023,
"band_gap": 3.9258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.169000Z",
"spacegroup": 141
},
{
"id": "mp-1226578",
"created_at": "2022-09-04T14:45:14.313761Z",
"structure_string": "Cr19 S30\n1.0\n8.881197 0.000000 0.000000\n4.043911 9.565487 0.000000\n3.216613 0.510522 10.191677\nCr S\n19 30\ndirect\n0.285155 0.265719 0.315483 Cr\n0.702142 0.065581 0.697444 Cr\n0.879956 0.470821 0.912514 Cr\n0.475147 0.672272 0.509841 Cr\n0.080768 0.875093 0.114113 Cr\n0.297858 0.934419 0.302556 Cr\n0.714845 0.734281 0.684517 Cr\n0.919232 0.124907 0.885887 Cr\n0.524853 0.327728 0.490159 Cr\n0.120044 0.529179 0.087486 Cr\n0.500000 0.000000 0.500000 Cr\n0.900750 0.803799 0.899995 Cr\n0.099250 0.196201 0.100005 Cr\n0.696842 0.400180 0.698158 Cr\n0.303158 0.599820 0.301842 Cr\n0.199309 0.400455 0.698805 Cr\n0.403399 0.798742 0.900191 Cr\n0.596601 0.201258 0.099809 Cr\n0.800691 0.599545 0.301195 Cr\n0.420413 0.492447 0.661651 S\n0.625140 0.891927 0.858969 S\n0.822300 0.290936 0.062314 S\n0.026910 0.689847 0.260393 S\n0.226044 0.091410 0.462580 S\n0.422215 0.172278 0.657324 S\n0.617526 0.571795 0.858520 S\n0.818416 0.972822 0.058887 S\n0.024093 0.370619 0.255369 S\n0.218040 0.769156 0.456233 S\n0.229724 0.431804 0.466714 S\n0.426044 0.833154 0.665587 S\n0.631868 0.229793 0.864649 S\n0.832137 0.632033 0.067230 S\n0.028101 0.035385 0.264218 S\n0.973090 0.310153 0.739607 S\n0.177700 0.709064 0.937686 S\n0.374860 0.108073 0.141031 S\n0.579587 0.507553 0.338349 S\n0.773956 0.908590 0.537420 S\n0.975907 0.629381 0.744631 S\n0.181584 0.027178 0.941113 S\n0.382474 0.428205 0.141480 S\n0.577785 0.827722 0.342676 S\n0.781960 0.230844 0.543767 S\n0.167863 0.367967 0.932770 S\n0.368132 0.770207 0.135351 S\n0.573956 0.166846 0.334413 S\n0.770276 0.568196 0.533286 S\n0.971899 0.964615 0.735782 S\n",
"nsites": 49,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.7396574961498406,
"density_atomic": 0.056594188806863205,
"volume": 865.8132757626477,
"volume_molar": 10.640917180651755,
"formula_full": "Cr19 S30",
"formula_reduced": "Cr19S30",
"formula_anonymous": "A19B30",
"energy": -355.24244324999995,
"energy_per_atom": -7.249845780612244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.15244325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0008475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.025000Z",
"spacegroup": 2
},
{
"id": "mp-1198693",
"created_at": "2022-09-04T14:45:14.315604Z",
"structure_string": "La4 Nb8 Cu4 Cl4 O28\n1.0\n7.890445 0.000000 0.000000\n0.000000 7.902406 0.000000\n0.000000 0.000000 11.835271\nLa Nb Cu Cl O\n4 8 4 4 28\ndirect\n0.999997 0.237564 0.000000 La\n0.000003 0.762436 0.000000 La\n0.499997 0.262436 0.000000 La\n0.500003 0.737564 0.000000 La\n0.752024 0.499976 0.190523 Nb\n0.247976 0.500024 0.190523 Nb\n0.252024 0.000024 0.809477 Nb\n0.747976 0.999976 0.809477 Nb\n0.247976 0.500024 0.809477 Nb\n0.752024 0.499976 0.809477 Nb\n0.747976 0.999976 0.190523 Nb\n0.252024 0.000024 0.190523 Nb\n0.770756 0.492493 0.500000 Cu\n0.229244 0.507507 0.500000 Cu\n0.270756 0.007507 0.500000 Cu\n0.729244 0.992493 0.500000 Cu\n0.916283 0.229029 0.500000 Cl\n0.083717 0.770971 0.500000 Cl\n0.416283 0.270971 0.500000 Cl\n0.583717 0.729029 0.500000 Cl\n0.000000 0.500000 0.134030 O\n0.500000 0.000000 0.865970 O\n0.000000 0.500000 0.865970 O\n0.500000 0.000000 0.134030 O\n0.500000 0.500000 0.183919 O\n0.000000 0.000000 0.816081 O\n0.500000 0.500000 0.816081 O\n0.000000 0.000000 0.183919 O\n0.749802 0.249915 0.152355 O\n0.250198 0.750085 0.152355 O\n0.249802 0.250085 0.847645 O\n0.750198 0.749915 0.847645 O\n0.250198 0.750085 0.847645 O\n0.749802 0.249915 0.847645 O\n0.750198 0.749915 0.152355 O\n0.249802 0.250085 0.152355 O\n0.699508 0.499870 0.000000 O\n0.300492 0.500130 0.000000 O\n0.199508 0.000130 0.000000 O\n0.800492 0.999870 0.000000 O\n0.782001 0.499055 0.342026 O\n0.217999 0.500945 0.342026 O\n0.282001 0.000945 0.657974 O\n0.717999 0.999055 0.657974 O\n0.217999 0.500945 0.657974 O\n0.782001 0.499055 0.657974 O\n0.717999 0.999055 0.342026 O\n0.282001 0.000945 0.342026 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"La",
"Nb",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-La-Nb-O",
"density": 4.821722989393857,
"density_atomic": 0.06504324427104352,
"volume": 737.9705692412552,
"volume_molar": 9.258672176475345,
"formula_full": "La4 Nb8 Cu4 Cl4 O28",
"formula_reduced": "LaNb2CuClO7",
"formula_anonymous": "ABCD2E7",
"energy": -398.1317587,
"energy_per_atom": -8.294411639583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.4397587,
"band_gap": 0.3083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.998628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.164000Z",
"spacegroup": 55
},
{
"id": "mp-1068843",
"created_at": "2022-09-04T14:45:14.320490Z",
"structure_string": "Sm2 Bi1 O2\n1.0\n-1.985889 1.985889 6.943661\n1.985889 -1.985889 6.943661\n1.985889 1.985889 -6.943661\nSm Bi O\n2 1 2\ndirect\n0.666758 0.666758 0.000000 Sm\n0.333242 0.333242 0.000000 Sm\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sm",
"density": 8.211998287266278,
"density_atomic": 0.04564692879727958,
"volume": 109.53639449009295,
"volume_molar": 13.192871719244563,
"formula_full": "Sm2 Bi1 O2",
"formula_reduced": "Sm2BiO2",
"formula_anonymous": "AB2C2",
"energy": -37.70682895,
"energy_per_atom": -7.54136579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.33282895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.457000Z",
"spacegroup": 139
},
{
"id": "mp-1113403",
"created_at": "2022-09-04T14:45:14.322919Z",
"structure_string": "Rb2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.205601 5.205601\n5.205601 0.000000 5.205601\n5.205601 5.205601 0.000000\nRb Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.746499 0.253501 0.253501 Cl\n0.253501 0.253501 0.746499 Cl\n0.253501 0.746499 0.746499 Cl\n0.253501 0.746499 0.253501 Cl\n0.746499 0.253501 0.746499 Cl\n0.746499 0.746499 0.253501 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Dy",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Dy-Rb",
"density": 3.5885779182148676,
"density_atomic": 0.035445195239075064,
"volume": 282.1256853728914,
"volume_molar": 16.990005893270247,
"formula_full": "Rb2 Dy1 Cu1 Cl6",
"formula_reduced": "Rb2DyCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.12840440000001,
"energy_per_atom": -4.31284044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.4444044,
"band_gap": 2.5201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.813000Z",
"spacegroup": 225
},
{
"id": "mp-1185102",
"created_at": "2022-09-04T14:47:12.620022Z",
"structure_string": "La2 Zn1 Hg1\n1.0\n0.000000 3.849658 3.849658\n3.849658 0.000000 3.849658\n3.849658 3.849658 0.000000\nLa Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Hg"
],
"chemical_system": "Hg-La-Zn",
"density": 7.914068347969589,
"density_atomic": 0.03505609595308514,
"volume": 114.10283693178837,
"volume_molar": 17.178583627963903,
"formula_full": "La2 Zn1 Hg1",
"formula_reduced": "La2ZnHg",
"formula_anonymous": "ABC2",
"energy": -13.00624362,
"energy_per_atom": -3.251560905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00624362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4091411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.806000Z",
"spacegroup": 225
},
{
"id": "mp-1216324",
"created_at": "2022-09-04T14:45:14.493068Z",
"structure_string": "Y12 Si5 S28\n1.0\n9.825928 0.000000 0.000000\n4.911502 10.242718 0.000000\n4.910561 3.837452 9.506550\nY Si S\n12 5 28\ndirect\n0.232802 0.930795 0.701450 Y\n0.219289 0.466669 0.184620 Y\n0.649736 0.704445 0.424027 Y\n0.634743 0.184681 0.951537 Y\n0.131447 0.748791 0.468319 Y\n0.129587 0.233989 0.002940 Y\n0.779916 0.041125 0.304349 Y\n0.773819 0.570703 0.796591 Y\n0.366841 0.316602 0.545164 Y\n0.344475 0.806954 0.066541 Y\n0.861976 0.271823 0.501725 Y\n0.872006 0.761364 0.019828 Y\n0.334189 0.087283 0.251693 Si\n0.333594 0.581557 0.744483 Si\n0.666328 0.004923 0.662660 Si\n0.666890 0.505034 0.160315 Si\n0.001206 0.225968 0.773960 Si\n0.332725 0.901393 0.433636 S\n0.333381 0.399246 0.932046 S\n0.674312 0.312712 0.338711 S\n0.659548 0.827508 0.853882 S\n0.107991 0.238289 0.252921 S\n0.103895 0.725177 0.738884 S\n0.470248 0.209198 0.221984 S\n0.487031 0.692182 0.707749 S\n0.412486 0.046204 0.063652 S\n0.421352 0.544219 0.555323 S\n0.894688 0.007981 0.518563 S\n0.895589 0.507847 0.013647 S\n0.520410 0.036584 0.548110 S\n0.526650 0.536888 0.041173 S\n0.582197 0.195024 0.700915 S\n0.580089 0.692649 0.201615 S\n0.138645 0.223231 0.550908 S\n0.166009 0.736670 0.997908 S\n0.736386 0.916777 0.180830 S\n0.774644 0.381627 0.707346 S\n0.094541 0.950374 0.216051 S\n0.089020 0.407171 0.731972 S\n0.839080 0.742522 0.515996 S\n0.850334 0.235205 0.001151 S\n0.236317 0.074240 0.840143 S\n0.258200 0.563802 0.337673 S\n0.913752 0.041562 0.808134 S\n0.901635 0.533509 0.306376 S\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Y",
"Si",
"S"
],
"chemical_system": "S-Si-Y",
"density": 3.6535390208621825,
"density_atomic": 0.04703279450134616,
"volume": 956.7792106997176,
"volume_molar": 12.804131295723108,
"formula_full": "Y12 Si5 S28",
"formula_reduced": "Y12Si5S28",
"formula_anonymous": "A5B12C28",
"energy": -305.95847513,
"energy_per_atom": -6.799077225111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.87447513,
"band_gap": 1.7466999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.825000Z",
"spacegroup": 1
},
{
"id": "mp-755787",
"created_at": "2022-09-04T14:45:14.504356Z",
"structure_string": "Fe10 O1 F19\n1.0\n4.961626 0.000000 0.000000\n-0.061373 5.806696 0.000000\n-0.112876 -2.223369 13.121149\nFe O F\n10 1 19\ndirect\n0.518284 0.514780 0.002996 Fe\n0.493674 0.090876 0.399672 Fe\n0.506557 0.307100 0.201100 Fe\n0.502099 0.904813 0.598349 Fe\n0.504892 0.702559 0.803359 Fe\n0.002054 0.596288 0.400797 Fe\n0.007619 0.204297 0.803244 Fe\n0.984709 0.801945 0.184005 Fe\n0.998209 0.402239 0.599134 Fe\n0.989401 0.981881 0.009582 Fe\n0.784517 0.732655 0.056417 O\n0.796371 0.539790 0.259584 F\n0.801230 0.936803 0.859033 F\n0.795798 0.134677 0.659570 F\n0.791803 0.333454 0.460177 F\n0.702832 0.236547 0.059192 F\n0.709421 0.831150 0.457709 F\n0.701520 0.638650 0.659549 F\n0.701961 0.427377 0.854093 F\n0.706446 0.043233 0.262121 F\n0.295257 0.364556 0.343823 F\n0.296541 0.965185 0.741147 F\n0.294126 0.561267 0.141438 F\n0.290196 0.758791 0.938045 F\n0.291122 0.164667 0.540596 F\n0.218183 0.075602 0.144997 F\n0.204579 0.255200 0.943669 F\n0.210378 0.668058 0.542250 F\n0.192844 0.858515 0.335141 F\n0.207377 0.467047 0.739213 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.10894502610225,
"density_atomic": 0.07935901576458718,
"volume": 378.02888192304255,
"volume_molar": 7.58847712761994,
"formula_full": "Fe10 O1 F19",
"formula_reduced": "Fe10OF19",
"formula_anonymous": "AB10C19",
"energy": -200.39618868,
"energy_per_atom": -6.679872956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.37118868,
"band_gap": 0.4866999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.9994134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.308000Z",
"spacegroup": 1
}
]
}