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=total_magnetization&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=44",
"results": [
{
"id": "mp-1520657",
"created_at": "2022-09-04T14:40:11.329146Z",
"structure_string": "Ba1 Sr1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.159723 -4.159723\n4.159723 -0.000000 -4.159723\n4.159723 -4.159723 0.000000\nBa Sr Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Hf",
"Sn",
"O"
],
"chemical_system": "Ba-Hf-O-Sn-Sr",
"density": 7.130419872424969,
"density_atomic": 0.0694667162417065,
"volume": 143.9538320079133,
"volume_molar": 8.669102392930473,
"formula_full": "Ba1 Sr1 Hf1 Sn1 O6",
"formula_reduced": "BaSrHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -79.28985887,
"energy_per_atom": -7.9289858870000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.16785887,
"band_gap": 3.7375,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.015000Z",
"spacegroup": 216
},
{
"id": "mp-1041556",
"created_at": "2022-09-04T14:39:06.884780Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n-3.177856 3.782416 4.640921\n3.177856 -3.782416 4.640921\n3.177856 3.782416 -4.640921\nCa Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.623488 0.873488 0.750000 Sn\n0.376512 0.126512 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.229956 0.237967 0.508011 O\n0.185947 0.251887 0.934060 O\n0.229956 0.721945 0.991989 O\n0.817828 0.251887 0.565940 O\n0.182172 0.748113 0.434060 O\n0.814053 0.748113 0.065940 O\n0.770044 0.278055 0.008011 O\n0.770044 0.762033 0.491989 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.082724060295911,
"density_atomic": 0.0627422895701817,
"volume": 223.134987516514,
"volume_molar": 9.598216452180644,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -91.98441856,
"energy_per_atom": -6.570315611428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.48841856,
"band_gap": 1.6598999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.885000Z",
"spacegroup": 74
},
{
"id": "mp-530399",
"created_at": "2022-09-04T14:40:10.198885Z",
"structure_string": "Li4 Al20 O32\n1.0\n7.987367 0.000000 0.000000\n0.000000 7.987367 0.000000\n0.000000 0.000000 7.987367\nLi Al O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.997622 0.997622 0.997622 Al\n0.002378 0.497622 0.502378 Al\n0.118726 0.625000 0.131274 Al\n0.125000 0.368726 0.881274 Al\n0.131274 0.118726 0.625000 Al\n0.247622 0.747622 0.752378 Al\n0.252378 0.252378 0.252378 Al\n0.368726 0.881274 0.125000 Al\n0.375000 0.631274 0.381274 Al\n0.381274 0.375000 0.631274 Al\n0.497622 0.502378 0.002378 Al\n0.502378 0.002378 0.497622 Al\n0.618726 0.875000 0.868726 Al\n0.625000 0.131274 0.118726 Al\n0.631274 0.381274 0.375000 Al\n0.747622 0.752378 0.247622 Al\n0.752378 0.247622 0.747622 Al\n0.868726 0.618726 0.875000 Al\n0.875000 0.868726 0.618726 Al\n0.881274 0.125000 0.368726 Al\n0.614494 0.885506 0.114494 O\n0.615474 0.614717 0.366894 O\n0.864494 0.864494 0.864494 O\n0.865474 0.116894 0.135283 O\n0.866894 0.884526 0.385283 O\n0.885283 0.633106 0.115474 O\n0.114494 0.614494 0.885506 O\n0.114717 0.133106 0.384526 O\n0.115474 0.885283 0.633106 O\n0.116894 0.135283 0.865474 O\n0.133106 0.384526 0.114717 O\n0.135283 0.865474 0.116894 O\n0.364494 0.635506 0.135506 O\n0.364717 0.134526 0.616894 O\n0.365474 0.383106 0.864717 O\n0.366894 0.615474 0.614717 O\n0.383106 0.864717 0.365474 O\n0.384526 0.114717 0.133106 O\n0.385283 0.866894 0.884526 O\n0.385506 0.385506 0.385506 O\n0.614717 0.366894 0.615474 O\n0.616894 0.364717 0.134526 O\n0.633106 0.115474 0.885283 O\n0.634526 0.883106 0.635283 O\n0.635283 0.634526 0.883106 O\n0.635506 0.135506 0.364494 O\n0.864717 0.365474 0.383106 O\n0.883106 0.635283 0.634526 O\n0.884526 0.385283 0.866894 O\n0.885506 0.114494 0.614494 O\n0.134526 0.616894 0.364717 O\n0.135506 0.364494 0.635506 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O",
"density": 3.5173109456293474,
"density_atomic": 0.10989479115624838,
"volume": 509.57829220840154,
"volume_molar": 5.479914649856081,
"formula_full": "Li4 Al20 O32",
"formula_reduced": "LiAl5O8",
"formula_anonymous": "AB5C8",
"energy": -428.68099316,
"energy_per_atom": -7.655017735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.69699316,
"band_gap": 5.2491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.163000Z",
"spacegroup": 212
},
{
"id": "mp-1277859",
"created_at": "2022-09-04T14:39:14.214640Z",
"structure_string": "Li2 Mn6 O8\n1.0\n-3.494330 2.550654 -3.149833\n3.695727 5.085115 0.164900\n3.504918 -2.536181 -3.149904\nLi Mn O\n2 6 8\ndirect\n0.493023 0.239654 0.993022 Li\n0.492816 0.739499 0.992822 Li\n0.000182 0.757910 0.500236 Mn\n0.998341 0.496896 0.999629 Mn\n0.499635 0.496889 0.498356 Mn\n0.000255 0.257855 0.500323 Mn\n0.998190 0.996884 0.999458 Mn\n0.499606 0.996935 0.498165 Mn\n0.766106 0.045092 0.266083 O\n0.766094 0.545059 0.266090 O\n0.242455 0.464908 0.742449 O\n0.242411 0.964897 0.742394 O\n0.768566 0.249344 0.731977 O\n0.768560 0.749396 0.731858 O\n0.231901 0.249387 0.268581 O\n0.231860 0.749396 0.268558 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.569615628995266,
"density_atomic": 0.09338213971147477,
"volume": 171.3389739133802,
"volume_molar": 6.448921366127147,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
"energy": -131.07089624,
"energy_per_atom": -8.191931015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.56689624,
"band_gap": 0.6650999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.241000Z",
"spacegroup": 8
},
{
"id": "mp-1272524",
"created_at": "2022-09-04T14:39:17.795865Z",
"structure_string": "Cr4 O4\n1.0\n3.008927 -0.481526 -0.557098\n-0.846779 6.077621 1.636561\n1.983456 1.227063 5.652037\nCr O\n4 4\ndirect\n0.600257 0.500302 0.899908 Cr\n0.599645 0.000036 0.399899 Cr\n0.100277 0.000323 0.899897 Cr\n0.099658 0.500048 0.399885 Cr\n0.952455 0.367496 0.147565 O\n0.452443 0.867514 0.147558 O\n0.747612 0.132202 0.652634 O\n0.247552 0.632183 0.652653 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.483018321390567,
"density_atomic": 0.07940927670331897,
"volume": 100.74389708760101,
"volume_molar": 7.583674112156093,
"formula_full": "Cr4 O4",
"formula_reduced": "CrO",
"formula_anonymous": "AB",
"energy": -73.78763283,
"energy_per_atom": -9.22345410375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.04363283,
"band_gap": 1.5811000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.127000Z",
"spacegroup": 15
},
{
"id": "mp-572543",
"created_at": "2022-09-04T14:39:35.909464Z",
"structure_string": "Cs4 Pr4 P16 O48\n1.0\n9.199676 0.000000 0.000000\n0.000000 10.674843 0.000000\n0.000000 7.416979 10.921955\nCs Pr P O\n4 4 16 48\ndirect\n0.566015 0.226149 0.460742 Cs\n0.066015 0.773851 0.039258 Cs\n0.433985 0.773851 0.539258 Cs\n0.933985 0.226149 0.960742 Cs\n0.725760 0.683326 0.818249 Pr\n0.225760 0.316674 0.681751 Pr\n0.774240 0.683326 0.318249 Pr\n0.274240 0.316674 0.181751 Pr\n0.397647 0.199837 0.975263 P\n0.030888 0.966934 0.284333 P\n0.469112 0.966934 0.784333 P\n0.593445 0.384355 0.759355 P\n0.675553 0.323804 0.137320 P\n0.093445 0.615645 0.740645 P\n0.824447 0.323804 0.637320 P\n0.969112 0.033066 0.715667 P\n0.406555 0.615645 0.240645 P\n0.324447 0.676196 0.862680 P\n0.906555 0.384355 0.259355 P\n0.102353 0.199837 0.475263 P\n0.530888 0.033066 0.215667 P\n0.897647 0.800163 0.524737 P\n0.602353 0.800163 0.024737 P\n0.175553 0.676196 0.362680 P\n0.461951 0.046634 0.096301 O\n0.676728 0.511936 0.748610 O\n0.037052 0.633693 0.329418 O\n0.840100 0.159517 0.656807 O\n0.538049 0.953366 0.903699 O\n0.035745 0.421464 0.177649 O\n0.659900 0.159517 0.156807 O\n0.550057 0.264556 0.900746 O\n0.343447 0.300153 0.013120 O\n0.537052 0.366307 0.170582 O\n0.794747 0.838298 0.592007 O\n0.079266 0.075316 0.776043 O\n0.823272 0.511936 0.248610 O\n0.705914 0.277401 0.744820 O\n0.420734 0.075316 0.276043 O\n0.449943 0.735444 0.099254 O\n0.205253 0.161702 0.407993 O\n0.464255 0.421464 0.677649 O\n0.294747 0.161702 0.907993 O\n0.323272 0.488064 0.251390 O\n0.656553 0.699847 0.986880 O\n0.949943 0.264556 0.400746 O\n0.962948 0.366307 0.670582 O\n0.294086 0.722599 0.255180 O\n0.050057 0.735444 0.599254 O\n0.462948 0.633693 0.829418 O\n0.843447 0.699847 0.486880 O\n0.176728 0.488064 0.751390 O\n0.598344 0.879198 0.293428 O\n0.401656 0.120802 0.706572 O\n0.098344 0.120802 0.206572 O\n0.255505 0.573236 0.985806 O\n0.964255 0.578536 0.822351 O\n0.961951 0.953366 0.403699 O\n0.159900 0.840483 0.343193 O\n0.705253 0.838298 0.092007 O\n0.920734 0.924684 0.223957 O\n0.901656 0.879198 0.793428 O\n0.156553 0.300153 0.513120 O\n0.244495 0.573236 0.485806 O\n0.340100 0.840483 0.843193 O\n0.755505 0.426764 0.514194 O\n0.794086 0.277401 0.244820 O\n0.579266 0.924684 0.723957 O\n0.744495 0.426764 0.014194 O\n0.535745 0.578536 0.322351 O\n0.205914 0.722599 0.755180 O\n0.038049 0.046634 0.596301 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"P",
"O"
],
"chemical_system": "Cs-O-P-Pr",
"density": 3.6517959662399475,
"density_atomic": 0.06712713083519253,
"volume": 1072.5916496680175,
"volume_molar": 8.971247072640846,
"formula_full": "Cs4 Pr4 P16 O48",
"formula_reduced": "CsPr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.7237946,
"energy_per_atom": -7.7322749250000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.7477946,
"band_gap": 5.3323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.836000Z",
"spacegroup": 14
},
{
"id": "mp-1078801",
"created_at": "2022-09-04T14:39:58.703418Z",
"structure_string": "Cs4 I4\n1.0\n0.000000 -5.570104 0.000000\n-11.097136 0.000000 0.000000\n0.000000 0.000000 -7.909809\nCs I\n4 4\ndirect\n0.750000 0.882816 0.749275 Cs\n0.750000 0.382816 0.750725 Cs\n0.250000 0.117184 0.250725 Cs\n0.250000 0.617184 0.249275 Cs\n0.750000 0.869323 0.248217 I\n0.750000 0.369323 0.251783 I\n0.250000 0.130677 0.751783 I\n0.250000 0.630677 0.748217 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 3.5295928581578027,
"density_atomic": 0.01636250445650322,
"volume": 488.92270870064925,
"volume_molar": 36.804517156947334,
"formula_full": "Cs4 I4",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -23.53457015,
"energy_per_atom": -2.94182126875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.01857015,
"band_gap": 3.8348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.020000Z",
"spacegroup": 59
},
{
"id": "mp-774250",
"created_at": "2022-09-04T14:39:42.247166Z",
"structure_string": "Mn2 Al2 O6\n1.0\n0.044471 2.832591 -3.944543\n-5.243635 -0.092634 -0.004823\n-2.250372 1.747012 4.074899\nMn Al O\n2 2 6\ndirect\n0.644906 0.058438 0.285301 Mn\n0.355119 0.941554 0.714731 Mn\n0.148593 0.545184 0.299633 Al\n0.851407 0.454812 0.700363 Al\n0.784999 0.739462 0.234065 O\n0.214983 0.260547 0.765917 O\n0.082071 0.719159 0.849558 O\n0.917933 0.280834 0.150435 O\n0.447152 0.744643 0.496737 O\n0.552838 0.255367 0.503260 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.425479034357374,
"density_atomic": 0.10256816636663645,
"volume": 97.49613700077627,
"volume_molar": 5.87135460574919,
"formula_full": "Mn2 Al2 O6",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -82.24187442,
"energy_per_atom": -8.224187442,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.78387442,
"band_gap": 1.2511,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.686000Z",
"spacegroup": 2
},
{
"id": "mp-1233228",
"created_at": "2022-09-04T14:39:07.631144Z",
"structure_string": "Mg1 Sc4 Si4 O14\n1.0\n5.900981 0.111735 3.589396\n2.072339 5.526253 3.589396\n0.158017 0.111735 6.905097\nMg Sc Si O\n1 4 4 14\ndirect\n0.238119 0.238119 0.238119 Mg\n0.961294 0.526134 0.961294 Sc\n0.526134 0.961294 0.961294 Sc\n0.961294 0.961294 0.526134 Sc\n0.002786 0.002786 0.002786 Sc\n0.505940 0.997628 0.505940 Si\n0.997628 0.505940 0.505940 Si\n0.505940 0.505940 0.997628 Si\n0.505305 0.505305 0.505305 Si\n0.423218 0.819827 0.819827 O\n0.175059 0.576034 0.576034 O\n0.819827 0.423218 0.819827 O\n0.819827 0.819827 0.423218 O\n0.424559 0.424559 0.833973 O\n0.424559 0.833973 0.424559 O\n0.187850 0.575162 0.187850 O\n0.576034 0.175059 0.576034 O\n0.124432 0.124432 0.124432 O\n0.887176 0.887176 0.887176 O\n0.833973 0.424559 0.424559 O\n0.576034 0.576034 0.175059 O\n0.187850 0.187850 0.575162 O\n0.575162 0.187850 0.187850 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Si",
"O"
],
"chemical_system": "Mg-O-Sc-Si",
"density": 4.0985101398123645,
"density_atomic": 0.1050362937589745,
"volume": 218.97193033845824,
"volume_molar": 5.733390378204826,
"formula_full": "Mg1 Sc4 Si4 O14",
"formula_reduced": "MgSc4(Si2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -191.09615417,
"energy_per_atom": -8.308528442173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.47815417,
"band_gap": 0.5823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.065000Z",
"spacegroup": 160
},
{
"id": "mp-649632",
"created_at": "2022-09-04T14:39:18.066203Z",
"structure_string": "K4 Co4 C16 O16\n1.0\n5.738252 0.000000 0.000000\n-2.858244 10.991257 0.000000\n-2.846213 -2.451392 11.559374\nK Co C O\n4 4 16 16\ndirect\n0.942528 0.214531 0.058686 K\n0.664604 0.290245 0.444714 K\n0.066181 0.786450 0.939036 K\n0.336225 0.713727 0.555909 K\n0.434606 0.511156 0.255705 Co\n0.332653 0.010190 0.755840 Co\n0.666955 0.991551 0.244618 Co\n0.572257 0.490276 0.743840 Co\n0.463476 0.600968 0.812292 C\n0.543463 0.921557 0.346293 C\n0.709552 0.624207 0.338606 C\n0.277660 0.581041 0.154569 C\n0.765450 0.537263 0.657591 C\n0.739356 0.875663 0.161946 C\n0.727844 0.420643 0.845687 C\n0.252042 0.124234 0.837097 C\n0.545309 0.399834 0.189462 C\n0.432814 0.038391 0.159788 C\n0.298466 0.375545 0.662961 C\n0.231534 0.462502 0.337194 C\n0.460574 0.080038 0.655296 C\n0.045075 0.899841 0.687857 C\n0.956203 0.101588 0.310719 C\n0.566960 0.962063 0.839072 C\n0.897670 0.560824 0.597297 O\n0.458845 0.869110 0.411180 O\n0.550354 0.129889 0.590430 O\n0.375557 0.671284 0.856041 O\n0.841930 0.831080 0.644284 O\n0.191230 0.200840 0.888391 O\n0.634823 0.328872 0.147583 O\n0.899084 0.699569 0.390743 O\n0.110293 0.299838 0.610023 O\n0.263592 0.061015 0.098843 O\n0.170709 0.629764 0.089338 O\n0.821136 0.368833 0.912239 O\n0.159669 0.171101 0.352091 O\n0.734673 0.935306 0.896466 O\n0.093322 0.435762 0.394332 O\n0.794003 0.797874 0.108657 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-K-O",
"density": 1.9138845959406645,
"density_atomic": 0.05486541852318433,
"volume": 729.0566822724101,
"volume_molar": 10.976204906657626,
"formula_full": "K4 Co4 C16 O16",
"formula_reduced": "KCo(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -298.57782647,
"energy_per_atom": -7.46444566175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.03382647,
"band_gap": 3.7261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.974000Z",
"spacegroup": 1
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6917224053875617,
"density_atomic": 0.047204090398919506,
"volume": 953.3072159574976,
"volume_molar": 12.757667204488376,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.40916232,
"energy_per_atom": -4.097981384888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.50516232,
"band_gap": 0.8253999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.574000Z",
"spacegroup": 1
}
]
}