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_theoretical&page=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=85",
"results": [
{
"id": "mp-2402",
"created_at": "2022-09-04T14:46:32.724686Z",
"structure_string": "Na8 Si8\n1.0\n3.290041 6.064915 0.000000\n-3.290041 6.064915 0.000000\n0.000000 5.315870 9.703915\nNa Si\n8 8\ndirect\n0.463152 0.275015 0.452040 Na\n0.724985 0.536848 0.047960 Na\n0.536848 0.724985 0.547960 Na\n0.275015 0.463152 0.952040 Na\n0.689886 0.012155 0.141834 Na\n0.987845 0.310114 0.358166 Na\n0.310114 0.987845 0.858166 Na\n0.012155 0.689886 0.641834 Na\n0.135982 0.060139 0.142286 Si\n0.939861 0.864018 0.357714 Si\n0.864018 0.939861 0.857714 Si\n0.060139 0.135982 0.642286 Si\n0.354151 0.768971 0.312837 Si\n0.231029 0.645849 0.187163 Si\n0.645849 0.231029 0.687163 Si\n0.768971 0.354151 0.812837 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"Si"
],
"chemical_system": "Na-Si",
"density": 1.7520509902787824,
"density_atomic": 0.04131587687951375,
"volume": 387.2603272262512,
"volume_molar": 14.575851258250907,
"formula_full": "Na8 Si8",
"formula_reduced": "NaSi",
"formula_anonymous": "AB",
"energy": -53.58730139,
"energy_per_atom": -3.349206336875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.15530139,
"band_gap": 1.1286,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.630000Z",
"spacegroup": 15
},
{
"id": "mp-5796",
"created_at": "2022-09-04T14:46:36.134003Z",
"structure_string": "Ho1 Mn2 Si2\n1.0\n-1.942942 1.942942 5.147745\n1.942942 -1.942942 5.147745\n1.942942 1.942942 -5.147745\nHo Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.619857 0.619857 0.000000 Si\n0.380143 0.380143 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"Si"
],
"chemical_system": "Ho-Mn-Si",
"density": 7.070510329171681,
"density_atomic": 0.06432404021473911,
"volume": 77.73143576348781,
"volume_molar": 9.362192952892434,
"formula_full": "Ho1 Mn2 Si2",
"formula_reduced": "Ho(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.78339986,
"energy_per_atom": -7.356679972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.92539986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4788526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.160000Z",
"spacegroup": 139
},
{
"id": "mp-650715",
"created_at": "2022-09-04T14:46:36.135349Z",
"structure_string": "Gd4 Be4 Ge2 O14\n1.0\n7.517137 0.000000 0.000000\n0.000000 7.517137 0.000000\n0.000000 0.000000 4.868294\nGd Be Ge O\n4 4 2 14\ndirect\n0.340881 0.159119 0.995490 Gd\n0.659119 0.840881 0.995490 Gd\n0.840881 0.340881 0.004510 Gd\n0.159119 0.659119 0.004510 Gd\n0.864874 0.635126 0.546520 Be\n0.364874 0.864874 0.453480 Be\n0.135126 0.364874 0.546520 Be\n0.635126 0.135126 0.453480 Be\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.141498 0.358502 0.219843 O\n0.171858 0.919760 0.288028 O\n0.919760 0.828142 0.711972 O\n0.358502 0.858502 0.780157 O\n0.328142 0.419760 0.711972 O\n0.828142 0.080240 0.288028 O\n0.000000 0.500000 0.682089 O\n0.858502 0.641498 0.219843 O\n0.500000 0.000000 0.317911 O\n0.641498 0.141498 0.780157 O\n0.419760 0.671858 0.288028 O\n0.671858 0.580240 0.711972 O\n0.580240 0.328142 0.288028 O\n0.080240 0.171858 0.711972 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Gd",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Gd-Ge-O",
"density": 6.243418245481939,
"density_atomic": 0.08724278348129953,
"volume": 275.09438651902246,
"volume_molar": 6.902737991264165,
"formula_full": "Gd4 Be4 Ge2 O14",
"formula_reduced": "Gd2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -227.80809465,
"energy_per_atom": -9.49200394375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.19009465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.614000Z",
"spacegroup": 113
},
{
"id": "mp-504591",
"created_at": "2022-09-04T14:46:32.035178Z",
"structure_string": "Pb4 W4 O16\n1.0\n5.107975 0.000000 0.000000\n0.000000 5.686932 0.000000\n0.000000 4.645117 13.157503\nPb W O\n4 4 16\ndirect\n0.706877 0.173506 0.345725 Pb\n0.206877 0.826494 0.154275 Pb\n0.293123 0.826494 0.654275 Pb\n0.793123 0.173506 0.845725 Pb\n0.250054 0.605962 0.425002 W\n0.750054 0.394038 0.074998 W\n0.749946 0.394038 0.574998 W\n0.249946 0.605962 0.925002 W\n0.550073 0.728715 0.477595 O\n0.050073 0.271285 0.022405 O\n0.449927 0.271285 0.522405 O\n0.949927 0.728715 0.977595 O\n0.939208 0.389286 0.441099 O\n0.439208 0.610714 0.058901 O\n0.060792 0.610714 0.558901 O\n0.560792 0.389286 0.941099 O\n0.118411 0.907393 0.348081 O\n0.618411 0.092607 0.151919 O\n0.881589 0.092607 0.651919 O\n0.381589 0.907393 0.848081 O\n0.386203 0.529491 0.315863 O\n0.886203 0.470509 0.184137 O\n0.613797 0.470509 0.684137 O\n0.113797 0.529491 0.815863 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pb",
"W",
"O"
],
"chemical_system": "O-Pb-W",
"density": 7.907807648093441,
"density_atomic": 0.06279296142949116,
"volume": 382.20844269224466,
"volume_molar": 9.590471006471212,
"formula_full": "Pb4 W4 O16",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy": -195.1498623,
"energy_per_atom": -8.1312442625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.4058623,
"band_gap": 2.9475,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.969000Z",
"spacegroup": 14
},
{
"id": "mp-1078111",
"created_at": "2022-09-04T14:46:36.067536Z",
"structure_string": "Cu1 Mo1 S4 N1\n1.0\n-4.120026 4.120026 2.735357\n4.120026 -4.120026 2.735357\n4.120026 4.120026 -2.735357\nCu Mo S N\n1 1 4 1\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.348179 0.428521 0.296996 S\n0.131525 0.051183 0.703004 S\n0.948817 0.651821 0.080343 S\n0.571479 0.868475 0.919657 S\n0.750000 0.250000 0.500000 N\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cu",
"Mo",
"S",
"N"
],
"chemical_system": "Cu-Mo-N-S",
"density": 2.6979030675711555,
"density_atomic": 0.03768982489553456,
"volume": 185.72651954213114,
"volume_molar": 15.978160622108637,
"formula_full": "Cu1 Mo1 S4 N1",
"formula_reduced": "CuMoS4N",
"formula_anonymous": "ABCD4",
"energy": -37.59671001,
"energy_per_atom": -5.370958572857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.22371001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6241648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.881000Z",
"spacegroup": 82
},
{
"id": "mp-1080689",
"created_at": "2022-09-04T14:46:29.592217Z",
"structure_string": "Lu2 Te6\n1.0\n2.157249 -12.819037 0.000000\n2.157249 12.819037 0.000000\n0.000000 0.000000 4.323017\nLu Te\n2 6\ndirect\n0.170287 0.829713 0.750000 Lu\n0.829713 0.170287 0.250000 Lu\n0.924513 0.075487 0.750000 Te\n0.075487 0.924513 0.250000 Te\n0.575595 0.424405 0.750000 Te\n0.424405 0.575595 0.250000 Te\n0.293036 0.706964 0.750000 Te\n0.706964 0.293036 0.250000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Te"
],
"chemical_system": "Lu-Te",
"density": 7.747459106403137,
"density_atomic": 0.03345934003784873,
"volume": 239.0961683927571,
"volume_molar": 17.998384765473077,
"formula_full": "Lu2 Te6",
"formula_reduced": "LuTe3",
"formula_anonymous": "AB3",
"energy": -37.06459361,
"energy_per_atom": -4.63307420125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.53259361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0144863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.820000Z",
"spacegroup": 63
},
{
"id": "mp-1900",
"created_at": "2022-09-04T14:46:36.075395Z",
"structure_string": "Ca2 As6\n1.0\n5.881285 0.000000 0.000000\n1.485590 5.737584 0.000000\n1.984302 0.550443 5.625144\nCa As\n2 6\ndirect\n0.660645 0.683878 0.632134 Ca\n0.339355 0.316122 0.367866 Ca\n0.779117 0.011943 0.015845 As\n0.220883 0.988057 0.984155 As\n0.189671 0.855073 0.408256 As\n0.810329 0.144927 0.591744 As\n0.779099 0.589157 0.099410 As\n0.220901 0.410843 0.900590 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"As"
],
"chemical_system": "As-Ca",
"density": 4.633747206090414,
"density_atomic": 0.04214587359894488,
"volume": 189.81692196315703,
"volume_molar": 14.28880278365084,
"formula_full": "Ca2 As6",
"formula_reduced": "CaAs3",
"formula_anonymous": "AB3",
"energy": -36.43228051,
"energy_per_atom": -4.55403506375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.43228051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.942000Z",
"spacegroup": 2
},
{
"id": "mp-643564",
"created_at": "2022-09-04T14:46:31.365390Z",
"structure_string": "Fe4 H8 S4 O20\n1.0\n-6.129505 0.000120 3.324543\n0.000058 -7.832396 -0.000217\n3.227462 -3.916064 6.240809\nFe H S O\n4 8 4 20\ndirect\n0.750124 0.751059 0.499708 Fe\n0.499750 0.000746 0.000165 Fe\n0.249805 0.249413 0.500387 Fe\n0.000034 0.499447 0.999766 Fe\n0.764696 0.817325 0.791411 H\n0.266092 0.318690 0.790745 H\n0.984092 0.859410 0.709241 H\n0.485509 0.358810 0.708573 H\n0.734319 0.682267 0.208466 H\n0.234910 0.181541 0.209365 H\n0.515574 0.640708 0.291517 H\n0.014984 0.140842 0.290709 H\n0.875159 0.285609 0.750446 S\n0.374968 0.786012 0.749653 S\n0.624901 0.215329 0.249959 S\n0.124939 0.713070 0.249953 S\n0.874681 0.764823 0.749848 O\n0.375515 0.264753 0.750108 O\n0.624932 0.735388 0.249997 O\n0.124928 0.234846 0.250031 O\n0.281254 0.604436 0.895552 O\n0.780653 0.105548 0.898283 O\n0.469499 0.753828 0.601755 O\n0.968892 0.249941 0.604523 O\n0.219195 0.893837 0.103133 O\n0.718463 0.396308 0.102702 O\n0.030677 0.746955 0.396820 O\n0.531332 0.249086 0.397218 O\n0.727132 0.443229 0.660212 O\n0.225792 0.942952 0.661101 O\n0.024421 0.353957 0.838970 O\n0.523088 0.853413 0.839827 O\n0.773678 0.058136 0.339001 O\n0.273617 0.555885 0.339341 O\n0.476128 0.147163 0.160926 O\n0.976264 0.645241 0.160585 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-O-S",
"density": 2.9418242416973857,
"density_atomic": 0.09383357740125281,
"volume": 383.6579718798971,
"volume_molar": 6.41789530654684,
"formula_full": "Fe4 H8 S4 O20",
"formula_reduced": "FeH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -237.12122424,
"energy_per_atom": -6.5867006733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.35722424,
"band_gap": 3.1761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.124000Z",
"spacegroup": 15
},
{
"id": "mp-9203",
"created_at": "2022-09-04T14:46:32.098674Z",
"structure_string": "Al6 Cd4 S1 O12\n1.0\n-4.472985 4.472985 4.472985\n4.472985 -4.472985 4.472985\n4.472985 4.472985 -4.472985\nAl Cd S O\n6 4 1 12\ndirect\n0.250000 0.500000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.000000 0.331647 0.000000 Cd\n0.331647 0.000000 0.000000 Cd\n0.668353 0.668353 0.668353 Cd\n0.000000 0.000000 0.331647 Cd\n0.000000 0.000000 0.000000 S\n0.000000 0.553535 0.273097 O\n0.446465 0.446465 0.719562 O\n0.000000 0.273097 0.553535 O\n0.273097 0.000000 0.553535 O\n0.726903 0.280438 0.726903 O\n0.280438 0.726903 0.726903 O\n0.726903 0.726903 0.280438 O\n0.553535 0.273097 0.000000 O\n0.273097 0.553535 0.000000 O\n0.446465 0.719562 0.446465 O\n0.553535 0.000000 0.273097 O\n0.719562 0.446465 0.446465 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Al",
"Cd",
"S",
"O"
],
"chemical_system": "Al-Cd-O-S",
"density": 3.8760605326802104,
"density_atomic": 0.06425035318598188,
"volume": 357.9746858888572,
"volume_molar": 9.372930204084712,
"formula_full": "Al6 Cd4 S1 O12",
"formula_reduced": "Al6Cd4SO12",
"formula_anonymous": "AB4C6D12",
"energy": -152.20962824999998,
"energy_per_atom": -6.617809923913042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.46262825,
"band_gap": 2.7127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.882000Z",
"spacegroup": 217
},
{
"id": "mp-698367",
"created_at": "2022-09-04T14:46:37.195097Z",
"structure_string": "Cr4 H36 C24 S24 O12\n1.0\n14.070201 0.000000 0.000000\n0.000000 9.779347 0.000000\n0.000000 6.393725 11.037138\nCr H C S O\n4 36 24 24 12\ndirect\n0.984340 0.590786 0.231640 Cr\n0.515660 0.590786 0.731640 Cr\n0.015660 0.409214 0.768360 Cr\n0.484340 0.409214 0.268360 Cr\n0.033868 0.938575 0.300489 H\n0.466132 0.938575 0.800489 H\n0.966132 0.061425 0.699511 H\n0.533868 0.061425 0.199511 H\n0.025829 0.123755 0.161103 H\n0.474171 0.123755 0.661103 H\n0.974171 0.876245 0.838897 H\n0.525829 0.876245 0.338897 H\n0.121634 0.090623 0.264306 H\n0.378366 0.090623 0.764306 H\n0.878366 0.909377 0.735694 H\n0.621634 0.909377 0.235694 H\n0.630676 0.957658 0.986622 H\n0.869324 0.957658 0.486622 H\n0.369324 0.042342 0.013378 H\n0.130676 0.042342 0.513378 H\n0.738225 0.928854 0.925225 H\n0.761775 0.928854 0.425225 H\n0.261775 0.071146 0.074775 H\n0.238225 0.071146 0.574775 H\n0.664273 0.761553 0.020837 H\n0.835727 0.761553 0.520837 H\n0.335727 0.238447 0.979163 H\n0.164273 0.238447 0.479163 H\n0.332674 0.828737 0.364755 H\n0.167326 0.828737 0.864755 H\n0.667326 0.171263 0.635245 H\n0.832674 0.171263 0.135245 H\n0.301102 0.627230 0.411276 H\n0.198898 0.627230 0.911276 H\n0.698898 0.372770 0.588724 H\n0.801102 0.372770 0.088724 H\n0.224692 0.745928 0.447002 H\n0.275308 0.745928 0.947002 H\n0.775308 0.254072 0.552998 H\n0.724692 0.254072 0.052998 H\n0.046787 0.065731 0.256650 C\n0.453213 0.065731 0.756650 C\n0.953213 0.934269 0.743350 C\n0.546787 0.934269 0.243350 C\n0.689923 0.877182 0.002961 C\n0.810077 0.877182 0.502961 C\n0.310077 0.122818 0.997039 C\n0.189923 0.122818 0.497039 C\n0.274311 0.746856 0.380416 C\n0.225689 0.746856 0.880416 C\n0.725689 0.253144 0.619584 C\n0.774311 0.253144 0.119584 C\n0.988931 0.273052 0.288831 C\n0.511069 0.273052 0.788831 C\n0.011069 0.726948 0.711169 C\n0.488931 0.726948 0.211169 C\n0.816219 0.769326 0.147427 C\n0.683781 0.769326 0.647427 C\n0.183781 0.230674 0.852573 C\n0.316219 0.230674 0.352573 C\n0.150799 0.732538 0.256762 C\n0.349201 0.732538 0.756762 C\n0.849201 0.267462 0.743238 C\n0.650799 0.267462 0.243238 C\n0.059204 0.408691 0.177230 S\n0.440796 0.408691 0.677230 S\n0.940796 0.591309 0.822770 S\n0.559204 0.591309 0.322770 S\n0.916310 0.330612 0.365810 S\n0.583690 0.330612 0.865810 S\n0.083690 0.669388 0.634190 S\n0.416310 0.669388 0.134190 S\n0.864013 0.682502 0.073144 S\n0.635987 0.682502 0.573144 S\n0.135987 0.317498 0.926856 S\n0.364013 0.317498 0.426856 S\n0.869112 0.741774 0.276145 S\n0.630888 0.741774 0.776145 S\n0.130888 0.258226 0.723855 S\n0.369112 0.258226 0.223855 S\n0.097084 0.807382 0.119591 S\n0.402916 0.807382 0.619591 S\n0.902916 0.192618 0.880409 S\n0.597084 0.192618 0.380409 S\n0.103524 0.571027 0.377672 S\n0.396476 0.571027 0.877672 S\n0.896476 0.428973 0.622328 S\n0.603524 0.428973 0.122328 S\n0.987192 0.120186 0.321377 O\n0.512808 0.120186 0.821377 O\n0.012808 0.879814 0.678623 O\n0.487192 0.879814 0.178623 O\n0.738463 0.859066 0.109881 O\n0.761537 0.859066 0.609881 O\n0.261537 0.140934 0.890119 O\n0.238463 0.140934 0.390119 O\n0.227488 0.807744 0.263839 O\n0.272512 0.807744 0.763839 O\n0.772512 0.192256 0.736161 O\n0.727488 0.192256 0.236161 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-H-O-S",
"density": 1.633639675859974,
"density_atomic": 0.0658466021638398,
"volume": 1518.6812487481063,
"volume_molar": 9.14571224953367,
"formula_full": "Cr4 H36 C24 S24 O12",
"formula_reduced": "CrH9C6(S2O)3",
"formula_anonymous": "AB3C6D6E9",
"energy": -583.12746584,
"energy_per_atom": -5.8312746584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.81546584,
"band_gap": 2.612,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9820698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.786000Z",
"spacegroup": 14
},
{
"id": "mp-604789",
"created_at": "2022-09-04T14:46:32.699877Z",
"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n12.415340 0.000000 0.000000\n0.000000 6.872235 0.000000\n0.000000 3.980256 9.532883\nK Zn H S O\n4 2 24 4 28\ndirect\n0.723109 0.348219 0.832854 K\n0.223109 0.651781 0.667146 K\n0.276891 0.651781 0.167146 K\n0.776891 0.348219 0.332854 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.099503 0.054330 0.747891 H\n0.172824 0.148704 0.014858 H\n0.599503 0.945670 0.752109 H\n0.850114 0.990129 0.699868 H\n0.957844 0.557894 0.848664 H\n0.350114 0.009871 0.800132 H\n0.024167 0.599678 0.228983 H\n0.542156 0.557894 0.348664 H\n0.475833 0.599678 0.728983 H\n0.042156 0.442106 0.151336 H\n0.755706 0.029272 0.589847 H\n0.744294 0.029272 0.089847 H\n0.672824 0.851296 0.485142 H\n0.524167 0.400322 0.271017 H\n0.400497 0.054330 0.247891 H\n0.975833 0.400322 0.771017 H\n0.149886 0.009871 0.300132 H\n0.649886 0.990129 0.199868 H\n0.244294 0.970728 0.410153 H\n0.457844 0.442106 0.651336 H\n0.327176 0.148704 0.514858 H\n0.900497 0.945670 0.252109 H\n0.827176 0.851296 0.985142 H\n0.255706 0.970728 0.910153 H\n0.114140 0.307000 0.523056 S\n0.385860 0.307000 0.023056 S\n0.885860 0.693000 0.476944 S\n0.614140 0.693000 0.976944 S\n0.922987 0.489696 0.791087 O\n0.178601 0.906332 0.386809 O\n0.077013 0.510304 0.208913 O\n0.478235 0.767650 0.394290 O\n0.410132 0.854440 0.286440 O\n0.899041 0.761228 0.311082 O\n0.100959 0.238772 0.688918 O\n0.600959 0.761228 0.811082 O\n0.678601 0.093668 0.113191 O\n0.850229 0.986713 0.986869 O\n0.821399 0.093668 0.613191 O\n0.350229 0.013287 0.513131 O\n0.589868 0.145560 0.713560 O\n0.422987 0.510304 0.708913 O\n0.321399 0.906332 0.886809 O\n0.978235 0.232350 0.105710 O\n0.272227 0.383086 0.983143 O\n0.021765 0.767650 0.894290 O\n0.772227 0.616914 0.516857 O\n0.399041 0.238772 0.188918 O\n0.227773 0.383086 0.483143 O\n0.577013 0.489696 0.291087 O\n0.149771 0.013287 0.013131 O\n0.727773 0.616914 0.016857 O\n0.089868 0.854440 0.786440 O\n0.649771 0.986713 0.486869 O\n0.521765 0.232350 0.605710 O\n0.910132 0.145560 0.213560 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Zn",
"density": 1.8122057610949263,
"density_atomic": 0.07622734740209824,
"volume": 813.3563886586637,
"volume_molar": 7.90023654927055,
"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -319.23737417,
"energy_per_atom": -5.148989905967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00137417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6166393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.776000Z",
"spacegroup": 14
},
{
"id": "mp-6215",
"created_at": "2022-09-04T14:46:37.242650Z",
"structure_string": "Ag2 Hg2 As2 S6\n1.0\n5.760898 3.395525 0.000000\n-5.760898 3.395525 0.000000\n0.000000 3.114749 7.285692\nAg Hg As S\n2 2 2 6\ndirect\n0.036267 0.975527 0.244325 Ag\n0.975527 0.036267 0.744325 Ag\n0.729787 0.341329 0.205223 Hg\n0.341329 0.729787 0.705223 Hg\n0.386421 0.663112 0.210044 As\n0.663112 0.386421 0.710044 As\n0.770883 0.008134 0.063444 S\n0.008134 0.770883 0.563444 S\n0.741458 0.183873 0.525768 S\n0.406287 0.438122 0.583596 S\n0.438122 0.406287 0.083596 S\n0.183873 0.741458 0.025768 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Hg-S",
"density": 5.587757188538022,
"density_atomic": 0.04210011910597467,
"volume": 285.0348230558096,
"volume_molar": 14.304331882864824,
"formula_full": "Ag2 Hg2 As2 S6",
"formula_reduced": "AgHgAsS3",
"formula_anonymous": "ABCD3",
"energy": -44.84298778,
"energy_per_atom": -3.7369156483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.82498778,
"band_gap": 1.2453000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.384000Z",
"spacegroup": 9
}
]
}