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=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12152",
"results": [
{
"id": "mp-505404",
"created_at": "2022-09-04T14:47:58.865568Z",
"structure_string": "Mn2 Cu3 H24 O12 F12\n1.0\n7.539266 0.000000 0.000000\n0.497188 7.638175 0.000000\n0.287944 0.007682 8.256456\nMn Cu H O F\n2 3 24 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.014414 0.213512 0.760029 H\n0.985586 0.786488 0.239971 H\n0.208414 0.112413 0.780286 H\n0.791586 0.887587 0.219714 H\n0.020891 0.226007 0.227796 H\n0.979109 0.773993 0.772204 H\n0.147350 0.271918 0.075840 H\n0.852650 0.728082 0.924160 H\n0.819374 0.119495 0.482895 H\n0.180626 0.880505 0.517105 H\n0.835062 0.930330 0.560985 H\n0.164938 0.069670 0.439015 H\n0.447695 0.240804 0.298144 H\n0.552305 0.759196 0.701856 H\n0.390207 0.322875 0.473382 H\n0.609793 0.677125 0.526618 H\n0.739819 0.503681 0.209916 H\n0.260181 0.496319 0.790084 H\n0.830331 0.384280 0.070382 H\n0.169669 0.615720 0.929618 H\n0.528725 0.284662 0.774176 H\n0.471275 0.715338 0.225824 H\n0.702336 0.399658 0.754600 H\n0.297664 0.600342 0.245400 H\n0.075751 0.099614 0.788412 O\n0.924249 0.900386 0.211588 O\n0.027475 0.233921 0.103735 O\n0.972525 0.766079 0.896265 O\n0.752092 0.035803 0.548308 O\n0.247908 0.964197 0.451692 O\n0.478175 0.241468 0.415078 O\n0.521825 0.758532 0.584922 O\n0.744980 0.486700 0.090683 O\n0.255020 0.513300 0.909317 O\n0.573276 0.404681 0.786243 O\n0.426724 0.595319 0.213757 O\n0.717418 0.098496 0.970251 F\n0.282582 0.901504 0.029749 F\n0.416212 0.112398 0.776212 F\n0.583788 0.887602 0.223788 F\n0.403627 0.216167 0.108367 F\n0.596373 0.783833 0.891633 F\n0.908464 0.412006 0.701536 F\n0.091536 0.587994 0.298464 F\n0.007539 0.234330 0.407826 F\n0.992461 0.765670 0.592174 F\n0.230401 0.453774 0.578052 F\n0.769599 0.546226 0.421948 F\n",
"nsites": 53,
"nelements": 5,
"elements": [
"Mn",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-Mn-O",
"density": 2.600790965235196,
"density_atomic": 0.1114714186054071,
"volume": 475.45819962704905,
"volume_molar": 5.402407931415603,
"formula_full": "Mn2 Cu3 H24 O12 F12",
"formula_reduced": "Mn2Cu3H24(OF)12",
"formula_anonymous": "A2B3C12D12E24",
"energy": -279.86768378000005,
"energy_per_atom": -5.280522335471699,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.74368378,
"band_gap": 0.6532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0002794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.495000Z",
"spacegroup": 2
},
{
"id": "mp-1193860",
"created_at": "2022-09-04T14:47:58.866998Z",
"structure_string": "Cs2 In2 Se4 O20\n1.0\n-2.055335 7.206818 0.000000\n4.826792 -0.112330 7.160869\n4.826792 -0.112330 -7.160869\nCs In Se O\n2 2 4 20\ndirect\n0.750000 0.386105 0.613895 Cs\n0.250000 0.613895 0.386105 Cs\n0.750000 0.823802 0.176198 In\n0.250000 0.176198 0.823802 In\n0.820015 0.898767 0.617978 Se\n0.679985 0.382022 0.101233 Se\n0.179985 0.101233 0.382022 Se\n0.320015 0.617978 0.898767 Se\n0.678066 0.862027 0.426973 O\n0.821934 0.573027 0.137973 O\n0.321934 0.137973 0.573027 O\n0.178066 0.426973 0.862027 O\n0.951293 0.104701 0.701303 O\n0.548707 0.298697 0.895299 O\n0.048707 0.895299 0.298697 O\n0.451293 0.701303 0.104701 O\n0.961117 0.764879 0.591682 O\n0.538883 0.408318 0.235121 O\n0.038883 0.235121 0.408318 O\n0.461117 0.591682 0.764879 O\n0.674888 0.877785 0.740458 O\n0.825112 0.259542 0.122215 O\n0.325112 0.122215 0.259542 O\n0.174888 0.740458 0.877785 O\n0.736318 0.095199 0.256362 O\n0.763682 0.743638 0.904801 O\n0.263682 0.904801 0.743638 O\n0.236318 0.256362 0.095199 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"In",
"Se",
"O"
],
"chemical_system": "Cs-In-O-Se",
"density": 3.7958709296350586,
"density_atomic": 0.05657860271917344,
"volume": 494.88673552044645,
"volume_molar": 10.643848505575072,
"formula_full": "Cs2 In2 Se4 O20",
"formula_reduced": "CsIn(SeO5)2",
"formula_anonymous": "ABC2D10",
"energy": -149.32514729000002,
"energy_per_atom": -5.3330409746428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.58514729,
"band_gap": 0.9025,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0009145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.289000Z",
"spacegroup": 15
},
{
"id": "mp-559940",
"created_at": "2022-09-04T14:47:58.875349Z",
"structure_string": "Al4 S8 N4 Cl24\n1.0\n13.796914 0.000000 0.000000\n0.000000 6.411500 0.000000\n0.000000 1.281834 13.326896\nAl S N Cl\n4 8 4 24\ndirect\n0.750000 0.155192 0.984110 Al\n0.750000 0.006367 0.466384 Al\n0.250000 0.844808 0.015890 Al\n0.250000 0.993633 0.533616 Al\n0.406866 0.367267 0.835904 S\n0.479708 0.744626 0.342622 S\n0.593134 0.632733 0.164096 S\n0.020292 0.744626 0.342622 S\n0.906866 0.632733 0.164096 S\n0.979708 0.255374 0.657378 S\n0.093134 0.367267 0.835904 S\n0.520292 0.255374 0.657378 S\n0.948774 0.730613 0.255481 N\n0.051226 0.269387 0.744519 N\n0.551226 0.730613 0.255481 N\n0.448774 0.269387 0.744519 N\n0.750000 0.700007 0.414405 Cl\n0.378940 0.946165 0.087860 Cl\n0.880840 0.170199 0.415232 Cl\n0.250000 0.028872 0.370647 Cl\n0.750000 0.024029 0.140253 Cl\n0.619160 0.170199 0.415232 Cl\n0.750000 0.971128 0.629353 Cl\n0.016274 0.624858 0.863670 Cl\n0.983726 0.375142 0.136330 Cl\n0.250000 0.975971 0.859747 Cl\n0.885869 0.498816 0.647901 Cl\n0.621060 0.053835 0.912140 Cl\n0.750000 0.493310 0.980981 Cl\n0.878940 0.053835 0.912140 Cl\n0.250000 0.299993 0.585595 Cl\n0.614131 0.498816 0.647901 Cl\n0.121060 0.946165 0.087860 Cl\n0.250000 0.506690 0.019019 Cl\n0.516274 0.375142 0.136330 Cl\n0.483726 0.624858 0.863670 Cl\n0.385869 0.501184 0.352099 Cl\n0.380840 0.829801 0.584768 Cl\n0.119160 0.829801 0.584768 Cl\n0.114131 0.501184 0.352099 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S",
"density": 1.7907785709468997,
"density_atomic": 0.033930431204016606,
"volume": 1178.8827486302293,
"volume_molar": 17.74849462946734,
"formula_full": "Al4 S8 N4 Cl24",
"formula_reduced": "AlS2NCl6",
"formula_anonymous": "ABC2D6",
"energy": -168.03125714,
"energy_per_atom": -4.2007814285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.85125714,
"band_gap": 1.6507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.514000Z",
"spacegroup": 11
},
{
"id": "mp-1521218",
"created_at": "2022-09-04T14:47:58.890825Z",
"structure_string": "Sr1 Ca1 Gd1 Sb1 O6\n1.0\n0.000000 -4.208931 -4.208931\n4.208931 0.000000 -4.208931\n4.208931 -4.208931 0.000000\nSr Ca Gd Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.736079 0.263921 0.263921 O\n0.263921 0.736079 0.736079 O\n0.736079 0.263921 0.736079 O\n0.263921 0.736079 0.263921 O\n0.736079 0.736079 0.263921 O\n0.263921 0.263921 0.736079 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ca-Gd-O-Sb-Sr",
"density": 5.597787009533022,
"density_atomic": 0.06705861601282385,
"volume": 149.1232684862996,
"volume_molar": 8.980413134157683,
"formula_full": "Sr1 Ca1 Gd1 Sb1 O6",
"formula_reduced": "SrCaGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.04562525,
"energy_per_atom": -8.104562525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.92362525,
"band_gap": 3.1028,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.285000Z",
"spacegroup": 216
},
{
"id": "mp-541006",
"created_at": "2022-09-04T14:47:58.900721Z",
"structure_string": "Ba4 Tl4 V4 O16\n1.0\n6.013787 0.000000 0.000000\n0.000000 8.022234 0.000000\n0.000000 0.000000 10.631409\nBa Tl V O\n4 4 4 16\ndirect\n0.750000 0.495911 0.702152 Ba\n0.250000 0.504089 0.297848 Ba\n0.750000 0.995911 0.797848 Ba\n0.250000 0.004089 0.202152 Ba\n0.750000 0.671397 0.072625 Tl\n0.250000 0.328603 0.927375 Tl\n0.750000 0.171397 0.427375 Tl\n0.250000 0.828603 0.572625 Tl\n0.750000 0.222238 0.080261 V\n0.250000 0.777762 0.919739 V\n0.750000 0.722238 0.419739 V\n0.250000 0.277762 0.580261 V\n0.750000 0.794997 0.575485 O\n0.250000 0.205003 0.424515 O\n0.750000 0.294997 0.924515 O\n0.250000 0.705003 0.075485 O\n0.750000 0.505578 0.426805 O\n0.250000 0.494422 0.573195 O\n0.750000 0.005578 0.073195 O\n0.250000 0.994422 0.926805 O\n0.507219 0.787720 0.343767 O\n0.007219 0.212280 0.656233 O\n0.992781 0.287720 0.156233 O\n0.492781 0.712280 0.843767 O\n0.492781 0.212280 0.656233 O\n0.992781 0.787720 0.343767 O\n0.007219 0.712280 0.843767 O\n0.507219 0.287720 0.156233 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"V",
"O"
],
"chemical_system": "Ba-O-Tl-V",
"density": 5.913679536321088,
"density_atomic": 0.054591350416084976,
"volume": 512.9017653270945,
"volume_molar": 11.03130938161518,
"formula_full": "Ba4 Tl4 V4 O16",
"formula_reduced": "BaTlVO4",
"formula_anonymous": "ABCD4",
"energy": -203.18504581,
"energy_per_atom": -7.256608778928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.39304581,
"band_gap": 3.5439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.332000Z",
"spacegroup": 62
},
{
"id": "mp-1220431",
"created_at": "2022-09-04T14:47:58.914857Z",
"structure_string": "Nd4 Fe2 Sb2 O14\n1.0\n-3.714239 3.749728 5.271339\n3.714239 -3.749728 5.271339\n3.714239 3.749728 -5.271339\nNd Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.123833 0.873833 0.250000 O\n0.876167 0.126167 0.750000 O\n0.416606 0.166606 0.250000 O\n0.827076 0.577076 0.250000 O\n0.415312 0.575181 0.239991 O\n0.835189 0.175321 0.260009 O\n0.415312 0.175321 0.840131 O\n0.835189 0.575181 0.659869 O\n0.583394 0.833394 0.750000 O\n0.172924 0.422924 0.750000 O\n0.584688 0.424819 0.760009 O\n0.164811 0.824679 0.739991 O\n0.584688 0.824679 0.159869 O\n0.164811 0.424819 0.340131 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Nd-O-Sb",
"density": 6.537626327761904,
"density_atomic": 0.07491557742953397,
"volume": 293.6638914742842,
"volume_molar": 8.03856950267047,
"formula_full": "Nd4 Fe2 Sb2 O14",
"formula_reduced": "Nd2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -175.34640715999998,
"energy_per_atom": -7.970291234545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.21640716,
"band_gap": 1.4356999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.480000Z",
"spacegroup": 74
},
{
"id": "mp-1018065",
"created_at": "2022-09-04T14:48:08.974988Z",
"structure_string": "Dy1 Fe1 C2\n1.0\n2.269784 -2.956435 0.000000\n2.269784 2.956435 0.000000\n0.000000 0.000000 3.635568\nDy Fe C\n1 1 2\ndirect\n0.004670 0.995330 0.000000 Dy\n0.613237 0.386763 0.500000 Fe\n0.453329 0.856235 0.500000 C\n0.143765 0.546671 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.24833661832066,
"density_atomic": 0.08197942316848411,
"volume": 48.792731705115806,
"volume_molar": 7.345917459828056,
"formula_full": "Dy1 Fe1 C2",
"formula_reduced": "DyFeC2",
"formula_anonymous": "ABC2",
"energy": -32.59161136,
"energy_per_atom": -8.14790284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.59161136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.994026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.405000Z",
"spacegroup": 38
},
{
"id": "mp-1104461",
"created_at": "2022-09-04T14:47:58.880475Z",
"structure_string": "Tb3 Ga9 Ru3\n1.0\n6.464626 0.000000 0.000000\n0.000000 6.464626 0.000000\n0.000000 0.000000 6.464626\nTb Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.500000 Ga\n0.210180 0.210180 0.789820 Ga\n0.210180 0.789820 0.210180 Ga\n0.789820 0.210180 0.210180 Ga\n0.789820 0.789820 0.789820 Ga\n0.789820 0.789820 0.210180 Ga\n0.789820 0.210180 0.789820 Ga\n0.210180 0.789820 0.789820 Ga\n0.210180 0.210180 0.210180 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Tb",
"density": 8.650976709557181,
"density_atomic": 0.055521481410979685,
"volume": 270.1657019733927,
"volume_molar": 10.846505905386536,
"formula_full": "Tb3 Ga9 Ru3",
"formula_reduced": "TbGa3Ru",
"formula_anonymous": "ABC3",
"energy": -77.79653383,
"energy_per_atom": -5.186435588666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.79653383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.217000Z",
"spacegroup": 221
},
{
"id": "mp-1074998",
"created_at": "2022-09-04T14:47:58.880918Z",
"structure_string": "Mg6 Si8\n1.0\n3.625628 0.000000 0.000000\n0.000000 7.979726 0.000000\n0.000000 3.834934 8.986442\nMg Si\n6 8\ndirect\n0.500000 0.974990 0.550240 Mg\n0.000000 0.157985 0.783116 Mg\n0.000000 0.464126 0.059080 Mg\n0.500000 0.793272 0.871754 Mg\n0.500000 0.487115 0.551545 Mg\n0.500000 0.112008 0.080711 Mg\n0.000000 0.773007 0.428866 Si\n0.000000 0.657387 0.706406 Si\n0.000000 0.281560 0.458767 Si\n0.500000 0.430188 0.287853 Si\n0.500000 0.437415 0.836000 Si\n0.500000 0.741888 0.258114 Si\n0.000000 0.098808 0.309945 Si\n0.000000 0.843682 0.064294 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3664357793222144,
"density_atomic": 0.05384793318067582,
"volume": 259.99140864006495,
"volume_molar": 11.183606137293937,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.03443213,
"energy_per_atom": -3.6453165807142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.60243213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.634000Z",
"spacegroup": 6
},
{
"id": "mp-1175422",
"created_at": "2022-09-04T14:47:58.882922Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.130775 0.000000 0.000000\n2.474692 7.315237 0.000000\n0.805890 1.008292 7.665484\nLi Mn Co O\n9 2 5 16\ndirect\n0.501366 0.686318 0.937978 Li\n0.494647 0.939810 0.191443 Li\n0.505810 0.562847 0.317983 Li\n0.504910 0.807616 0.562059 Li\n0.494190 0.437153 0.682017 Li\n0.498634 0.313682 0.062022 Li\n0.495090 0.192384 0.437941 Li\n0.505353 0.060190 0.808557 Li\n0.000000 0.500000 0.500000 Li\n0.009489 0.745752 0.748746 Mn\n0.990511 0.254248 0.251254 Mn\n0.000000 0.000000 0.000000 Co\n0.005737 0.622958 0.131693 Co\n0.994224 0.865407 0.376854 Co\n0.005776 0.134593 0.623146 Co\n0.994263 0.377042 0.868307 Co\n0.780176 0.591266 0.730611 O\n0.780767 0.829534 0.962450 O\n0.768532 0.458859 0.099475 O\n0.763686 0.732563 0.337047 O\n0.765425 0.331600 0.455663 O\n0.766642 0.208680 0.845760 O\n0.772074 0.099677 0.216465 O\n0.780289 0.955891 0.602751 O\n0.233358 0.791320 0.154240 O\n0.219711 0.044109 0.397249 O\n0.234575 0.668400 0.544337 O\n0.227926 0.900323 0.783535 O\n0.231468 0.541141 0.900525 O\n0.219824 0.408734 0.269389 O\n0.236314 0.267437 0.662953 O\n0.219233 0.170466 0.037550 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172893706189859,
"density_atomic": 0.1112241321784994,
"volume": 287.7073470768413,
"volume_molar": 5.414419193071603,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.7340437,
"energy_per_atom": -6.522938865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.2160437,
"band_gap": 0.5026000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.599000Z",
"spacegroup": 2
},
{
"id": "mp-23655",
"created_at": "2022-09-04T14:47:58.892416Z",
"structure_string": "Na8 Al6 Si6 I2 O24\n1.0\n9.109223 0.000000 0.000000\n0.000000 9.109223 0.000000\n0.000000 0.000000 9.109223\nNa Al Si I O\n8 6 6 2 24\ndirect\n0.699491 0.300509 0.300509 Na\n0.300509 0.300509 0.699491 Na\n0.199491 0.800509 0.800509 Na\n0.800509 0.199491 0.800509 Na\n0.699491 0.699491 0.699491 Na\n0.300509 0.699491 0.300509 Na\n0.199491 0.199491 0.199491 Na\n0.800509 0.800509 0.199491 Na\n0.500000 0.000000 0.250000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.142266 0.549932 0.848021 O\n0.348021 0.049932 0.642266 O\n0.642266 0.651979 0.950068 O\n0.142266 0.450068 0.151979 O\n0.151979 0.857734 0.549932 O\n0.151979 0.142266 0.450068 O\n0.857734 0.450068 0.848021 O\n0.049932 0.642266 0.348021 O\n0.950068 0.357734 0.348021 O\n0.848021 0.857734 0.450068 O\n0.651979 0.049932 0.357734 O\n0.857734 0.549932 0.151979 O\n0.950068 0.642266 0.651979 O\n0.348021 0.950068 0.357734 O\n0.549932 0.151979 0.857734 O\n0.049932 0.357734 0.651979 O\n0.848021 0.142266 0.549932 O\n0.450068 0.151979 0.142266 O\n0.357734 0.651979 0.049932 O\n0.651979 0.950068 0.642266 O\n0.642266 0.348021 0.049932 O\n0.549932 0.848021 0.142266 O\n0.357734 0.348021 0.950068 O\n0.450068 0.848021 0.857734 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"I",
"O"
],
"chemical_system": "Al-I-Na-O-Si",
"density": 2.531051012978299,
"density_atomic": 0.06085746102041953,
"volume": 755.8645929143446,
"volume_molar": 9.89548472615279,
"formula_full": "Na8 Al6 Si6 I2 O24",
"formula_reduced": "Na4Al3Si3IO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -326.86100645,
"energy_per_atom": -7.105674053260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.61500645,
"band_gap": 4.2106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.354000Z",
"spacegroup": 218
},
{
"id": "mp-1188045",
"created_at": "2022-09-04T14:47:58.896062Z",
"structure_string": "Zr2 Mn6\n1.0\n2.779986 -4.815077 0.000000\n2.779986 4.815077 0.000000\n0.000000 0.000000 4.376830\nZr Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.148782 0.297565 0.250000 Mn\n0.702435 0.851218 0.250000 Mn\n0.148782 0.851218 0.250000 Mn\n0.851218 0.702435 0.750000 Mn\n0.297565 0.148782 0.750000 Mn\n0.851218 0.148782 0.750000 Mn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.256851377441457,
"density_atomic": 0.06827386160183482,
"volume": 117.17515037680255,
"volume_molar": 8.8205656142909,
"formula_full": "Zr2 Mn6",
"formula_reduced": "ZrMn3",
"formula_anonymous": "AB3",
"energy": -70.89969522,
"energy_per_atom": -8.8624619025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.89969522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7447853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.786000Z",
"spacegroup": 194
}
]
}