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_magnetic&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12157",
"results": [
{
"id": "mp-978016",
"created_at": "2022-09-04T14:47:40.756549Z",
"structure_string": "La2 Sn4 Pd2\n1.0\n2.281417 -9.625645 0.000000\n2.281417 9.625645 0.000000\n0.000000 0.000000 4.693444\nLa Sn Pd\n2 4 2\ndirect\n0.892322 0.107678 0.750000 La\n0.107678 0.892322 0.250000 La\n0.252312 0.747688 0.750000 Sn\n0.747688 0.252312 0.250000 Sn\n0.541257 0.458743 0.750000 Sn\n0.458743 0.541257 0.250000 Sn\n0.676333 0.323667 0.750000 Pd\n0.323667 0.676333 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Sn",
"Pd"
],
"chemical_system": "La-Pd-Sn",
"density": 7.777520244160627,
"density_atomic": 0.03880912373161852,
"volume": 206.1370943421289,
"volume_molar": 15.517332474821249,
"formula_full": "La2 Sn4 Pd2",
"formula_reduced": "LaSn2Pd",
"formula_anonymous": "ABC2",
"energy": -42.57495822,
"energy_per_atom": -5.3218697775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.57495822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.734000Z",
"spacegroup": 63
},
{
"id": "mp-18504",
"created_at": "2022-09-04T14:47:56.490826Z",
"structure_string": "Ca12 Ge8 As16\n1.0\n18.102097 0.000000 0.000000\n0.000000 7.327755 0.000000\n0.000000 2.721789 6.831049\nCa Ge As\n12 8 16\ndirect\n0.057294 0.011991 0.744362 Ca\n0.557294 0.488009 0.255638 Ca\n0.942706 0.988009 0.255638 Ca\n0.442706 0.511991 0.744362 Ca\n0.063017 0.498286 0.263689 Ca\n0.563017 0.001714 0.736311 Ca\n0.936983 0.501714 0.736311 Ca\n0.436983 0.998286 0.263689 Ca\n0.183260 0.513372 0.783417 Ca\n0.683260 0.986628 0.216583 Ca\n0.816740 0.486628 0.216583 Ca\n0.316740 0.013372 0.783417 Ca\n0.258742 0.579564 0.319685 Ge\n0.758742 0.920436 0.680315 Ge\n0.741258 0.420436 0.680315 Ge\n0.241258 0.079564 0.319685 Ge\n0.626774 0.530633 0.790706 Ge\n0.126774 0.969367 0.209294 Ge\n0.373226 0.469367 0.209294 Ge\n0.873226 0.030633 0.790706 Ge\n0.194819 0.267070 0.518665 As\n0.694819 0.232930 0.481335 As\n0.805181 0.732930 0.481335 As\n0.305181 0.767070 0.518665 As\n0.313701 0.277843 0.027123 As\n0.813701 0.222157 0.972877 As\n0.686299 0.722157 0.972877 As\n0.186299 0.777843 0.027123 As\n0.058777 0.257729 0.001070 As\n0.558777 0.242271 0.998930 As\n0.941223 0.742271 0.998930 As\n0.441223 0.757729 0.001070 As\n0.065704 0.751025 0.508259 As\n0.565704 0.748975 0.491741 As\n0.934296 0.248975 0.491741 As\n0.434296 0.251025 0.508259 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"As"
],
"chemical_system": "As-Ca-Ge",
"density": 4.143089551458149,
"density_atomic": 0.03972969874386088,
"volume": 906.1231556799256,
"volume_molar": 15.157781081666405,
"formula_full": "Ca12 Ge8 As16",
"formula_reduced": "Ca3(GeAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -163.56533609,
"energy_per_atom": -4.543481558055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.56533609,
"band_gap": 0.6160999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.254000Z",
"spacegroup": 14
},
{
"id": "mp-1197420",
"created_at": "2022-09-04T14:47:40.807442Z",
"structure_string": "Mg2 Cr2 H44 O30\n1.0\n-6.839433 0.000000 0.000000\n3.193345 6.277560 0.000000\n-0.206726 -0.725822 -17.563404\nMg Cr H O\n2 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.408172 0.679192 0.202446 Cr\n0.591828 0.320808 0.797554 Cr\n0.557117 0.763847 0.047710 H\n0.442883 0.236153 0.952290 H\n0.568822 0.813874 0.960418 H\n0.431178 0.186126 0.039582 H\n0.106962 0.399365 0.067864 H\n0.893038 0.600635 0.932136 H\n0.849036 0.260954 0.074410 H\n0.150964 0.739046 0.925590 H\n0.042370 0.964552 0.155377 H\n0.957630 0.035448 0.844623 H\n0.123402 0.810942 0.109718 H\n0.876598 0.189058 0.890282 H\n0.299891 0.118953 0.384925 H\n0.700109 0.881047 0.615075 H\n0.077467 0.080609 0.344382 H\n0.922533 0.919391 0.655618 H\n0.772570 0.240342 0.523823 H\n0.227430 0.759658 0.476177 H\n0.714689 0.137152 0.440089 H\n0.285311 0.862848 0.559911 H\n0.799696 0.667247 0.400312 H\n0.200304 0.332753 0.599688 H\n0.601326 0.685919 0.440816 H\n0.398674 0.314081 0.559184 H\n0.280404 0.575729 0.363916 H\n0.719596 0.424271 0.636084 H\n0.241367 0.447347 0.438111 H\n0.758633 0.552653 0.561889 H\n0.568018 0.130564 0.156989 H\n0.431982 0.869436 0.843011 H\n0.603458 0.365369 0.145345 H\n0.396542 0.634631 0.854655 H\n0.542713 0.055881 0.317530 H\n0.457287 0.944119 0.682470 H\n0.656951 0.297186 0.344365 H\n0.343049 0.702814 0.655635 H\n0.754076 0.580961 0.270683 H\n0.245924 0.419039 0.729317 H\n0.972823 0.567851 0.293686 H\n0.027177 0.432149 0.706314 H\n0.063823 0.245125 0.244972 H\n0.936177 0.754875 0.755028 H\n0.836753 0.036749 0.241265 H\n0.163247 0.963251 0.758735 H\n0.659784 0.826089 0.005814 O\n0.340216 0.173911 0.994186 O\n0.983009 0.262944 0.051149 O\n0.016991 0.737056 0.948851 O\n0.047159 0.899700 0.104874 O\n0.952841 0.100300 0.895126 O\n0.149493 0.102869 0.395056 O\n0.850507 0.897131 0.604944 O\n0.806095 0.151734 0.485634 O\n0.193905 0.848266 0.514366 O\n0.757748 0.720106 0.448091 O\n0.242252 0.279894 0.551909 O\n0.300682 0.661192 0.116845 O\n0.699318 0.338808 0.883155 O\n0.209116 0.546248 0.264888 O\n0.790884 0.453752 0.735112 O\n0.544209 0.938629 0.230197 O\n0.455791 0.061371 0.769803 O\n0.583206 0.576548 0.198525 O\n0.416794 0.423452 0.801475 O\n0.313494 0.593174 0.419525 O\n0.686506 0.406826 0.580475 O\n0.606918 0.240156 0.118550 O\n0.393082 0.759844 0.881450 O\n0.561358 0.152686 0.362995 O\n0.438642 0.847314 0.637005 O\n0.830594 0.554027 0.313717 O\n0.169406 0.445973 0.686283 O\n0.997328 0.088169 0.247095 O\n0.002672 0.911831 0.752905 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Mg-O",
"density": 1.490649297731752,
"density_atomic": 0.10343676741796681,
"volume": 754.0838905455926,
"volume_molar": 5.822050427838451,
"formula_full": "Mg2 Cr2 H44 O30",
"formula_reduced": "MgCrH22O15",
"formula_anonymous": "ABC15D22",
"energy": -430.57985242,
"energy_per_atom": -5.520254518205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.97185242000006,
"band_gap": 3.138,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.341000Z",
"spacegroup": 2
},
{
"id": "mp-1225427",
"created_at": "2022-09-04T14:47:56.494637Z",
"structure_string": "Dy2 Ga1 Cu3\n1.0\n2.158041 4.951894 0.000000\n-2.158041 4.951894 0.000000\n0.000000 4.614528 5.139574\nDy Ga Cu\n2 1 3\ndirect\n0.458778 0.458778 0.794221 Dy\n0.541853 0.541853 0.206220 Dy\n0.832079 0.832079 0.613398 Ga\n0.164446 0.164446 0.386478 Cu\n0.166160 0.166160 0.784696 Cu\n0.836686 0.836686 0.214986 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Cu"
],
"chemical_system": "Cu-Dy-Ga",
"density": 8.848807170031801,
"density_atomic": 0.054621434316031524,
"volume": 109.84698727032486,
"volume_molar": 11.025233656730409,
"formula_full": "Dy2 Ga1 Cu3",
"formula_reduced": "Dy2GaCu3",
"formula_anonymous": "AB2C3",
"energy": -26.78694813,
"energy_per_atom": -4.464491355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.78694813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.363000Z",
"spacegroup": 8
},
{
"id": "mp-181",
"created_at": "2022-09-04T14:47:59.626391Z",
"structure_string": "K3 Ga9\n1.0\n-3.179423 3.179423 7.483472\n3.179423 -3.179423 7.483472\n3.179423 3.179423 -7.483472\nK Ga\n3 9\ndirect\n0.126662 0.626662 0.500000 K\n0.373338 0.873338 0.500000 K\n0.000000 0.000000 0.000000 K\n0.778169 0.572330 0.794162 Ga\n0.015993 0.221831 0.794162 Ga\n0.697774 0.392377 0.305397 Ga\n0.607623 0.913021 0.305397 Ga\n0.607623 0.302226 0.694603 Ga\n0.086979 0.392377 0.694603 Ga\n0.778169 0.984007 0.205838 Ga\n0.427670 0.221831 0.205838 Ga\n0.500000 0.500000 0.000000 Ga\n",
"nsites": 12,
"nelements": 2,
"elements": [
"K",
"Ga"
],
"chemical_system": "Ga-K",
"density": 4.087239819342063,
"density_atomic": 0.03965714940382552,
"volume": 302.593609989588,
"volume_molar": 15.185510936948676,
"formula_full": "K3 Ga9",
"formula_reduced": "KGa3",
"formula_anonymous": "AB3",
"energy": -32.71836567,
"energy_per_atom": -2.7265304725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.71836567,
"band_gap": 0.1478999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.877000Z",
"spacegroup": 119
},
{
"id": "mp-1028357",
"created_at": "2022-09-04T14:47:56.566264Z",
"structure_string": "Mg14 Ni1 Sb1\n1.0\n6.246886 -0.031508 0.000000\n-3.150729 5.457223 0.000000\n0.000000 0.000000 10.263583\nMg Ni Sb\n14 1 1\ndirect\n0.168425 0.334212 0.625000 Mg\n0.169276 0.834638 0.625000 Mg\n0.672877 0.337341 0.125000 Mg\n0.665042 0.331119 0.625000 Mg\n0.672877 0.835535 0.125000 Mg\n0.665042 0.833922 0.625000 Mg\n0.328991 0.173190 0.363130 Mg\n0.328991 0.173190 0.886870 Mg\n0.328991 0.655802 0.363130 Mg\n0.328991 0.655802 0.886870 Mg\n0.841818 0.170910 0.365472 Mg\n0.841818 0.170910 0.884528 Mg\n0.830876 0.665438 0.380060 Mg\n0.830876 0.665438 0.869940 Mg\n0.164373 0.332186 0.125000 Ni\n0.160735 0.830367 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Sb"
],
"chemical_system": "Mg-Ni-Sb",
"density": 2.4784972268762586,
"density_atomic": 0.04586191956398055,
"volume": 348.8733169504363,
"volume_molar": 13.131026388022633,
"formula_full": "Mg14 Ni1 Sb1",
"formula_reduced": "Mg14NiSb",
"formula_anonymous": "ABC14",
"energy": -32.71421797,
"energy_per_atom": -2.044638623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.52221797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.451000Z",
"spacegroup": 38
},
{
"id": "mp-1210633",
"created_at": "2022-09-04T14:47:40.584906Z",
"structure_string": "Mg3 Si4 O12\n1.0\n-5.330362 0.000000 0.000000\n2.656929 4.680765 0.000000\n-0.698222 -1.251380 -9.578376\nMg Si O\n3 4 12\ndirect\n0.677585 0.855108 0.000118 Mg\n0.322415 0.144892 0.999882 Mg\n0.000000 0.500000 0.000000 Mg\n0.327433 0.910057 0.291147 Si\n0.672567 0.089943 0.708853 Si\n0.004522 0.754586 0.708914 Si\n0.995478 0.245414 0.291086 Si\n0.647365 0.522828 0.087020 O\n0.352635 0.477172 0.912980 O\n0.145261 0.592395 0.345865 O\n0.854739 0.407605 0.654135 O\n0.326725 0.865345 0.118823 O\n0.673275 0.134655 0.881177 O\n0.006884 0.802435 0.881159 O\n0.993116 0.197565 0.118841 O\n0.338114 0.922228 0.652633 O\n0.661886 0.077772 0.347367 O\n0.176898 0.107955 0.347848 O\n0.823102 0.892045 0.652152 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.621275645439561,
"density_atomic": 0.07950385324206657,
"volume": 238.98212759764505,
"volume_molar": 7.574652692196311,
"formula_full": "Mg3 Si4 O12",
"formula_reduced": "Mg3(SiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -142.00374957,
"energy_per_atom": -7.473881556315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.75974957,
"band_gap": 9.9999999999989e-05,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.041000Z",
"spacegroup": 2
},
{
"id": "mp-1213950",
"created_at": "2022-09-04T14:48:00.028336Z",
"structure_string": "Ca2 Ag2 As2 O8\n1.0\n2.973302 -4.763550 0.000000\n2.973302 4.763550 0.000000\n0.000000 0.000000 7.154223\nCa Ag As O\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.311815 0.688185 0.750000 Ag\n0.688185 0.311815 0.250000 Ag\n0.651540 0.348460 0.750000 As\n0.348460 0.651540 0.250000 As\n0.758326 0.241674 0.557685 O\n0.241674 0.758326 0.442315 O\n0.241674 0.758326 0.057685 O\n0.758326 0.241674 0.942315 O\n0.775048 0.692659 0.750000 O\n0.224952 0.307341 0.250000 O\n0.307341 0.224952 0.750000 O\n0.692658 0.775048 0.250000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-Ca-O",
"density": 4.7010518648197985,
"density_atomic": 0.06908214529131833,
"volume": 202.6572849028098,
"volume_molar": 8.71736211231531,
"formula_full": "Ca2 Ag2 As2 O8",
"formula_reduced": "CaAgAsO4",
"formula_anonymous": "ABCD4",
"energy": -87.27257555999999,
"energy_per_atom": -6.233755397142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.77657556,
"band_gap": 1.3571999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.382000Z",
"spacegroup": 63
},
{
"id": "mp-1025176",
"created_at": "2022-09-04T14:47:40.704069Z",
"structure_string": "Hf1 Ga5 Ni1\n1.0\n4.207892 0.000000 0.000000\n0.000000 4.207892 0.000000\n0.000000 0.000000 6.501732\nHf Ga Ni\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.297442 Ga\n0.000000 0.500000 0.702558 Ga\n0.500000 0.000000 0.297442 Ga\n0.500000 0.000000 0.702558 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Hf",
"Ga",
"Ni"
],
"chemical_system": "Ga-Hf-Ni",
"density": 8.4496563279295,
"density_atomic": 0.06080507194727855,
"volume": 115.1219754508209,
"volume_molar": 9.904010581915825,
"formula_full": "Hf1 Ga5 Ni1",
"formula_reduced": "HfGa5Ni",
"formula_anonymous": "ABC5",
"energy": -33.29653912,
"energy_per_atom": -4.756648445714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.29653912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.511000Z",
"spacegroup": 123
},
{
"id": "mp-33297",
"created_at": "2022-09-04T14:47:59.635152Z",
"structure_string": "Mg4 Ti2 O8\n1.0\n-3.005378 3.015263 4.266567\n3.005378 -3.015263 4.266567\n3.005378 3.015263 -4.266567\nMg Ti O\n4 2 8\ndirect\n0.885832 0.135832 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114168 0.864168 0.250000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.748484 0.274338 0.025854 O\n0.748484 0.722630 0.474146 O\n0.287662 0.272648 0.015014 O\n0.757634 0.272648 0.484986 O\n0.242366 0.727352 0.515014 O\n0.251516 0.277370 0.525854 O\n0.712338 0.727352 0.984986 O\n0.251516 0.725662 0.974146 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.446057598898706,
"density_atomic": 0.09052429951135636,
"volume": 154.65460738797196,
"volume_molar": 6.6525129633778795,
"formula_full": "Mg4 Ti2 O8",
"formula_reduced": "Mg2TiO4",
"formula_anonymous": "AB2C4",
"energy": -107.43384947,
"energy_per_atom": -7.673846390714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.93784947,
"band_gap": 2.5837000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.845000Z",
"spacegroup": 74
},
{
"id": "mp-1247860",
"created_at": "2022-09-04T14:47:41.299749Z",
"structure_string": "Ag5 Au3 S4\n1.0\n5.828090 0.270868 0.447065\n0.190029 4.589111 1.180080\n0.945301 2.108266 12.790995\nAg Au S\n5 3 4\ndirect\n0.121033 0.545087 0.418336 Ag\n0.367738 0.918638 0.811527 Ag\n0.901413 0.485244 0.001054 Ag\n0.634902 0.407914 0.485452 Ag\n0.739797 0.032515 0.325447 Ag\n0.722887 0.236864 0.858525 Au\n0.776098 0.819788 0.142735 Au\n0.731561 0.754096 0.604919 Au\n0.025510 0.003981 0.969513 S\n0.036809 0.995154 0.468328 S\n0.510631 0.552502 0.294767 S\n0.431619 0.498218 0.744398 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Au",
"S"
],
"chemical_system": "Ag-Au-S",
"density": 6.420473009132529,
"density_atomic": 0.036867671512691796,
"volume": 325.48841593830974,
"volume_molar": 16.33447547108274,
"formula_full": "Ag5 Au3 S4",
"formula_reduced": "Ag5Au3S4",
"formula_anonymous": "A3B4C5",
"energy": -42.3891154,
"energy_per_atom": -3.5324262833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.3771154,
"band_gap": 1.0997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.413000Z",
"spacegroup": 1
},
{
"id": "mp-540866",
"created_at": "2022-09-04T14:47:59.638281Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.113369 7.113369\n7.113369 0.000000 7.113369\n7.113369 7.113369 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.972836 0.972836 0.527164 Na\n0.722836 0.277164 0.277164 Na\n0.277164 0.722836 0.722836 Na\n0.722836 0.722836 0.277164 Na\n0.722836 0.277164 0.722836 Na\n0.277164 0.722836 0.277164 Na\n0.527164 0.972836 0.527164 Na\n0.527164 0.972836 0.972836 Na\n0.972836 0.527164 0.527164 Na\n0.972836 0.527164 0.972836 Na\n0.277164 0.277164 0.722836 Na\n0.527164 0.527164 0.972836 Na\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.343771 0.968687 0.343771 C\n0.906229 0.906229 0.281313 C\n0.281313 0.906229 0.906229 C\n0.906229 0.906229 0.906229 C\n0.968687 0.343771 0.343771 C\n0.343771 0.343771 0.343771 C\n0.343771 0.343771 0.968687 C\n0.906229 0.281313 0.906229 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.689077 0.932770 0.689077 O\n0.560923 0.560923 0.317230 O\n0.317230 0.560923 0.560923 O\n0.560923 0.560923 0.560923 O\n0.932770 0.689077 0.689077 O\n0.689077 0.689077 0.689077 O\n0.689077 0.689077 0.932770 O\n0.560923 0.317230 0.560923 O\n0.270223 0.966470 0.493085 O\n0.979777 0.979777 0.283530 O\n0.283530 0.756915 0.979777 O\n0.979777 0.756915 0.979777 O\n0.756915 0.979777 0.283530 O\n0.756915 0.979777 0.979777 O\n0.283530 0.979777 0.979777 O\n0.493085 0.966470 0.270223 O\n0.270223 0.966470 0.270223 O\n0.966470 0.270223 0.493085 O\n0.270223 0.270223 0.493085 O\n0.966470 0.493085 0.270223 O\n0.493085 0.270223 0.966470 O\n0.270223 0.270223 0.966470 O\n0.270223 0.493085 0.270223 O\n0.283530 0.979777 0.756915 O\n0.979777 0.979777 0.756915 O\n0.979777 0.756915 0.283530 O\n0.979777 0.283530 0.756915 O\n0.756915 0.283530 0.979777 O\n0.979777 0.283530 0.979777 O\n0.493085 0.270223 0.270223 O\n0.966470 0.270223 0.270223 O\n0.270223 0.493085 0.966470 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Mg",
"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.4111897698825144,
"density_atomic": 0.0805697440638719,
"volume": 719.8732064237455,
"volume_molar": 7.4744444455798815,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -392.15541622,
"energy_per_atom": -6.761300279655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.17141622,
"band_gap": 3.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.101000Z",
"spacegroup": 227
}
]
}