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=-formation_energy&page=96",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=94",
"results": [
{
"id": "mp-1220790",
"created_at": "2022-09-04T14:40:21.385491Z",
"structure_string": "Ni2 H6 C10 N2 O12\n1.0\n3.918153 6.785488 0.000000\n-3.918153 6.785488 0.000000\n0.000000 4.512943 7.335878\nNi H C N O\n2 6 10 2 12\ndirect\n0.000677 0.500545 0.999954 Ni\n0.500545 0.000677 0.499954 Ni\n0.350626 0.250289 0.750036 H\n0.751294 0.652682 0.748284 H\n0.149974 0.850118 0.751583 H\n0.250289 0.350626 0.250036 H\n0.850118 0.149974 0.251583 H\n0.652682 0.751294 0.248284 H\n0.209990 0.250111 0.750091 C\n0.750401 0.793356 0.749502 C\n0.290796 0.709363 0.750238 C\n0.250111 0.209990 0.250091 C\n0.709363 0.290796 0.250238 C\n0.793356 0.750401 0.249502 C\n0.695855 0.215138 0.919653 C\n0.215138 0.695855 0.419653 C\n0.332231 0.803566 0.080361 C\n0.803566 0.332231 0.580361 C\n0.749886 0.273814 0.750221 N\n0.273814 0.749886 0.250221 N\n0.035243 0.344987 0.845629 O\n0.845500 0.777132 0.844971 O\n0.275937 0.534745 0.845056 O\n0.344987 0.035243 0.345629 O\n0.534745 0.275937 0.345056 O\n0.777132 0.845500 0.344971 O\n0.967838 0.654476 0.155201 O\n0.155132 0.224445 0.155467 O\n0.725352 0.465199 0.153492 O\n0.654476 0.967838 0.655201 O\n0.465199 0.725352 0.653492 O\n0.224445 0.155132 0.655467 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O",
"density": 1.973326274376159,
"density_atomic": 0.08203617539759302,
"volume": 390.0718170357183,
"volume_molar": 7.340835589681442,
"formula_full": "Ni2 H6 C10 N2 O12",
"formula_reduced": "NiH3C5NO6",
"formula_anonymous": "ABC3D5E6",
"energy": -217.01207492,
"energy_per_atom": -6.78162734125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.96407492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.802000Z",
"spacegroup": 9
},
{
"id": "mp-771828",
"created_at": "2022-09-04T14:40:21.390655Z",
"structure_string": "Dy8 Zr8 O28\n1.0\n7.321896 0.000000 0.000000\n0.000000 7.321896 0.000000\n0.000000 0.000000 12.626767\nDy Zr O\n8 8 28\ndirect\n0.637820 0.126845 0.135379 Dy\n0.626845 0.862180 0.885379 Dy\n0.873155 0.362180 0.364621 Dy\n0.862180 0.626845 0.114621 Dy\n0.137820 0.373155 0.614621 Dy\n0.126845 0.637820 0.864621 Dy\n0.373155 0.137820 0.385379 Dy\n0.362180 0.873155 0.635379 Dy\n0.601474 0.370039 0.595291 Zr\n0.629961 0.398526 0.904709 Zr\n0.870039 0.898526 0.345291 Zr\n0.898526 0.870039 0.654709 Zr\n0.101474 0.129961 0.154709 Zr\n0.129961 0.101474 0.845291 Zr\n0.370039 0.601474 0.404709 Zr\n0.398526 0.629961 0.095291 Zr\n0.569440 0.407020 0.413647 O\n0.584730 0.827556 0.073919 O\n0.592980 0.430560 0.086353 O\n0.654283 0.136933 0.956183 O\n0.672444 0.084730 0.323919 O\n0.636933 0.845717 0.706183 O\n0.657054 0.342946 0.750000 O\n0.842946 0.842946 0.500000 O\n0.863067 0.345717 0.543817 O\n0.827556 0.584730 0.926081 O\n0.845717 0.636933 0.293817 O\n0.907020 0.930560 0.163647 O\n0.915270 0.327556 0.176081 O\n0.930560 0.907020 0.836353 O\n0.069440 0.092980 0.336353 O\n0.084730 0.672444 0.676081 O\n0.092980 0.069440 0.663647 O\n0.154283 0.363067 0.793817 O\n0.172444 0.415270 0.426081 O\n0.136933 0.654283 0.043817 O\n0.157054 0.157054 0.000000 O\n0.342946 0.657054 0.250000 O\n0.363067 0.154283 0.206183 O\n0.327556 0.915270 0.823919 O\n0.345717 0.863067 0.456183 O\n0.407020 0.569440 0.586353 O\n0.415270 0.172444 0.573919 O\n0.430560 0.592980 0.913647 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Dy",
"Zr",
"O"
],
"chemical_system": "Dy-O-Zr",
"density": 6.078154300537949,
"density_atomic": 0.06500000621305288,
"volume": 676.9230122191004,
"volume_molar": 9.264831052878689,
"formula_full": "Dy8 Zr8 O28",
"formula_reduced": "Dy2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -412.077107,
"energy_per_atom": -9.365388795454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.841107,
"band_gap": 4.0207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.972000Z",
"spacegroup": 92
},
{
"id": "mp-1100654",
"created_at": "2022-09-04T14:40:21.399855Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.461650 9.750254 0.000000\n-1.461650 9.750254 0.000000\n0.000000 0.976178 10.181372\nLi Mn Co O\n9 2 5 16\ndirect\n0.370732 0.370732 0.938291 Li\n0.127776 0.127776 0.807570 Li\n0.876465 0.876465 0.680923 Li\n0.622364 0.622364 0.551086 Li\n0.380060 0.380060 0.435110 Li\n0.125386 0.125386 0.317955 Li\n0.876025 0.876025 0.196687 Li\n0.625256 0.625256 0.067671 Li\n0.997978 0.997978 0.500784 Li\n0.999486 0.999486 0.001105 Mn\n0.498667 0.498667 0.742020 Mn\n0.749121 0.749121 0.874948 Co\n0.250238 0.250238 0.624896 Co\n0.750566 0.750566 0.375365 Co\n0.504006 0.504006 0.273488 Co\n0.250020 0.250020 0.124891 Co\n0.443468 0.443468 0.075451 O\n0.191537 0.191537 0.964661 O\n0.946669 0.946669 0.841419 O\n0.691684 0.691684 0.714835 O\n0.442098 0.442098 0.612491 O\n0.193335 0.193335 0.465652 O\n0.940457 0.940457 0.336719 O\n0.693359 0.693359 0.213509 O\n0.306363 0.306363 0.786923 O\n0.055596 0.055596 0.671000 O\n0.807120 0.807120 0.536130 O\n0.563261 0.563261 0.396495 O\n0.306901 0.306901 0.284492 O\n0.053347 0.053347 0.143682 O\n0.807711 0.807711 0.034317 O\n0.552949 0.552949 0.909438 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137067939703186,
"density_atomic": 0.11026923371530606,
"volume": 290.19880633811096,
"volume_molar": 5.461306437975263,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.82907961,
"energy_per_atom": -6.5259087378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.31107961,
"band_gap": 0.5251999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.644000Z",
"spacegroup": 8
},
{
"id": "mp-1112023",
"created_at": "2022-09-04T14:40:21.403508Z",
"structure_string": "K2 Al1 In1 I6\n1.0\n0.000000 6.042526 6.042526\n6.042526 0.000000 6.042526\n6.042526 6.042526 0.000000\nK Al In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.769093 0.230907 0.230907 I\n0.230907 0.230907 0.769093 I\n0.230907 0.769093 0.769093 I\n0.230907 0.769093 0.230907 I\n0.769093 0.230907 0.769093 I\n0.769093 0.769093 0.230907 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"In",
"I"
],
"chemical_system": "Al-I-In-K",
"density": 3.6933437601422794,
"density_atomic": 0.02266284460887156,
"volume": 441.2508743975333,
"volume_molar": 26.572748760950258,
"formula_full": "K2 Al1 In1 I6",
"formula_reduced": "K2AlInI6",
"formula_anonymous": "ABC2D6",
"energy": -28.79283029,
"energy_per_atom": -2.879283029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.51883029,
"band_gap": 0.8125,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.171000Z",
"spacegroup": 225
},
{
"id": "mp-1180654",
"created_at": "2022-09-04T14:40:21.410908Z",
"structure_string": "Ni2 F6\n1.0\n2.672833 -0.629771 10.398159\n-3.332762 2.528376 4.541100\n-1.347495 -1.995355 -2.134492\nNi F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.131981 0.606021 0.924145 F\n0.467063 0.515038 0.221007 F\n0.864563 0.895400 0.074854 F\n0.868019 0.393979 0.075855 F\n0.532937 0.484962 0.778993 F\n0.135437 0.104600 0.925146 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"F"
],
"chemical_system": "F-Ni",
"density": 3.1312465443562387,
"density_atomic": 0.06519849280267732,
"volume": 122.70222295186993,
"volume_molar": 9.236625727263293,
"formula_full": "Ni2 F6",
"formula_reduced": "NiF3",
"formula_anonymous": "AB3",
"energy": -37.08042911,
"energy_per_atom": -4.63505363875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.22642911,
"band_gap": 1.7607000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.659000Z",
"spacegroup": 2
},
{
"id": "mp-1226170",
"created_at": "2022-09-04T14:40:21.448278Z",
"structure_string": "Cr1 Rh1\n1.0\n1.336479 -2.314849 0.000000\n1.336479 2.314849 0.000000\n0.000000 0.000000 4.219386\nCr Rh\n1 1\ndirect\n0.666667 0.333333 0.500000 Cr\n0.333333 0.666667 0.000000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cr",
"Rh"
],
"chemical_system": "Cr-Rh",
"density": 9.85237519211128,
"density_atomic": 0.07660655570727504,
"volume": 26.10742620569309,
"volume_molar": 7.861129774599827,
"formula_full": "Cr1 Rh1",
"formula_reduced": "CrRh",
"formula_anonymous": "AB",
"energy": -17.00969968,
"energy_per_atom": -8.50484984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.00969968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.949000Z",
"spacegroup": 187
},
{
"id": "mp-1225188",
"created_at": "2022-09-04T14:40:23.553808Z",
"structure_string": "Eu2 Dy2 Ti4 O14\n1.0\n-3.612023 3.633479 5.129637\n3.612023 -3.633479 5.129637\n3.612023 3.633479 -5.129637\nEu Dy Ti O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.421234 0.171234 0.250000 O\n0.826179 0.576179 0.250000 O\n0.425389 0.580581 0.253268 O\n0.827313 0.172122 0.246732 O\n0.425389 0.172122 0.844808 O\n0.827313 0.580581 0.655192 O\n0.578766 0.828766 0.750000 O\n0.173821 0.423821 0.750000 O\n0.574611 0.419419 0.746732 O\n0.172687 0.827878 0.753268 O\n0.574611 0.827878 0.155192 O\n0.172687 0.419419 0.344808 O\n0.130845 0.880845 0.250000 O\n0.869155 0.119155 0.750000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Eu",
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-Eu-O-Ti",
"density": 6.440076379439802,
"density_atomic": 0.08169639532888799,
"volume": 269.2897270611983,
"volume_molar": 7.371366552656896,
"formula_full": "Eu2 Dy2 Ti4 O14",
"formula_reduced": "EuDyTi2O7",
"formula_anonymous": "ABC2D7",
"energy": -209.54471243000003,
"energy_per_atom": -9.524759655909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.92671243,
"band_gap": 0.0007999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.613000Z",
"spacegroup": 74
},
{
"id": "mp-1196925",
"created_at": "2022-09-04T14:40:23.565597Z",
"structure_string": "Fe2 H24 N6 O6 F12\n1.0\n5.759794 3.325418 3.980321\n-5.759792 3.325401 3.980334\n-0.000014 -6.650827 3.980334\nFe H N O F\n2 24 6 6 12\ndirect\n0.789345 0.789337 0.789333 Fe\n0.289345 0.289333 0.289337 Fe\n0.436317 0.644923 0.861816 H\n0.644917 0.861816 0.436322 H\n0.861812 0.436320 0.644923 H\n0.936317 0.361816 0.144923 H\n0.361812 0.144923 0.936320 H\n0.144917 0.936322 0.361816 H\n0.336815 0.859407 0.061487 H\n0.859403 0.061489 0.336820 H\n0.061484 0.336819 0.859407 H\n0.836815 0.561487 0.359407 H\n0.561484 0.359407 0.836819 H\n0.359403 0.836820 0.561489 H\n0.147445 0.723971 0.031839 H\n0.723966 0.031838 0.147450 H\n0.031832 0.147450 0.723971 H\n0.647445 0.531839 0.223971 H\n0.531832 0.223971 0.647450 H\n0.223966 0.647450 0.531838 H\n0.336752 0.651403 0.121039 H\n0.651399 0.121038 0.336758 H\n0.121034 0.336757 0.651402 H\n0.836752 0.621039 0.151403 H\n0.621034 0.151402 0.836757 H\n0.151399 0.836758 0.621038 H\n0.283853 0.729293 0.032079 N\n0.729288 0.032079 0.283859 N\n0.032073 0.283856 0.729294 N\n0.783853 0.532079 0.229293 N\n0.532073 0.229294 0.783856 N\n0.229288 0.783859 0.532079 N\n0.306801 0.662099 0.859652 O\n0.662096 0.859651 0.306806 O\n0.859645 0.306810 0.662099 O\n0.806801 0.359652 0.162099 O\n0.359645 0.162099 0.806810 O\n0.162096 0.806806 0.359651 O\n0.616595 0.606708 0.854161 F\n0.606704 0.854164 0.616597 F\n0.854159 0.616599 0.606707 F\n0.116595 0.354161 0.106708 F\n0.354159 0.106707 0.116599 F\n0.106704 0.116597 0.354164 F\n0.982226 0.939164 0.717108 F\n0.939159 0.717109 0.982228 F\n0.717100 0.982223 0.939159 F\n0.482226 0.217108 0.439164 F\n0.217100 0.439159 0.482223 F\n0.439159 0.482228 0.217109 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Fe",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O",
"density": 1.974439846507891,
"density_atomic": 0.1093068435341788,
"volume": 457.4279009746143,
"volume_molar": 5.509390414440937,
"formula_full": "Fe2 H24 N6 O6 F12",
"formula_reduced": "FeH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy": -264.91704219,
"energy_per_atom": -5.2983408438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.57304219,
"band_gap": 3.5115,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.362000Z",
"spacegroup": 161
},
{
"id": "mp-4972",
"created_at": "2022-09-04T14:40:23.577464Z",
"structure_string": "Lu1 In1 Cu2\n1.0\n0.000000 3.275187 3.275187\n3.275187 0.000000 3.275187\n3.275187 3.275187 0.000000\nLu In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"In",
"Cu"
],
"chemical_system": "Cu-In-Lu",
"density": 9.851871352713776,
"density_atomic": 0.056927444839563635,
"volume": 70.26487858840392,
"volume_molar": 10.578624733591962,
"formula_full": "Lu1 In1 Cu2",
"formula_reduced": "LuInCu2",
"formula_anonymous": "ABC2",
"energy": -16.73320685,
"energy_per_atom": -4.1833017125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.73320685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.235000Z",
"spacegroup": 225
},
{
"id": "mp-1044",
"created_at": "2022-09-04T14:40:23.586120Z",
"structure_string": "U1 Ir3\n1.0\n4.051411 0.000000 0.000000\n0.000000 4.051411 0.000000\n0.000000 0.000000 4.051411\nU Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"Ir"
],
"chemical_system": "Ir-U",
"density": 20.34310288117098,
"density_atomic": 0.06015075495744566,
"volume": 66.49958097499933,
"volume_molar": 10.011745927811601,
"formula_full": "U1 Ir3",
"formula_reduced": "UIr3",
"formula_anonymous": "AB3",
"energy": -40.44903986,
"energy_per_atom": -10.112259965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.44903986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.435000Z",
"spacegroup": 221
},
{
"id": "mp-1361722",
"created_at": "2022-09-04T14:40:23.600105Z",
"structure_string": "Ba2 Cu1 C12 O18\n1.0\n7.772068 0.000000 0.000000\n-3.388935 7.514765 0.000000\n-0.553761 -4.341948 8.957292\nBa Cu C O\n2 1 12 18\ndirect\n0.352980 0.723524 0.446857 Ba\n0.647020 0.276476 0.553143 Ba\n0.000000 0.000000 0.000000 Cu\n0.816102 0.565432 0.001665 C\n0.183898 0.434568 0.998335 C\n0.934224 0.568960 0.846654 C\n0.065776 0.431040 0.153346 C\n0.749295 0.386503 0.874813 C\n0.250704 0.613497 0.125187 C\n0.628042 0.377064 0.032926 C\n0.371958 0.622936 0.967074 C\n0.152630 0.032625 0.486694 C\n0.847370 0.967375 0.513306 C\n0.965345 0.860924 0.502683 C\n0.034655 0.139076 0.497317 C\n0.010742 0.013353 0.812999 O\n0.989258 0.986647 0.187001 O\n0.800672 0.958335 0.193653 O\n0.199328 0.041665 0.806347 O\n0.535046 0.503465 0.429078 O\n0.464954 0.496535 0.570922 O\n0.850310 0.669057 0.075724 O\n0.149690 0.330943 0.924276 O\n0.112358 0.678317 0.738470 O\n0.887642 0.321683 0.261530 O\n0.708454 0.285725 0.799297 O\n0.291546 0.714275 0.200703 O\n0.452734 0.267700 0.138993 O\n0.547266 0.732300 0.861007 O\n0.331383 0.061940 0.471291 O\n0.668617 0.938060 0.528709 O\n0.935191 0.699701 0.504884 O\n0.064809 0.300299 0.495116 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"C",
"O"
],
"chemical_system": "Ba-C-Cu-O",
"density": 2.4450637690217736,
"density_atomic": 0.06307905989001848,
"volume": 523.1530092163257,
"volume_molar": 9.546972910661488,
"formula_full": "Ba2 Cu1 C12 O18",
"formula_reduced": "Ba2Cu(C2O3)6",
"formula_anonymous": "AB2C12D18",
"energy": -118.54811975,
"energy_per_atom": -3.5923672651515153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.65011975,
"band_gap": 0.0025999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9935567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.091000Z",
"spacegroup": 2
},
{
"id": "mp-1038197",
"created_at": "2022-09-04T14:40:21.405174Z",
"structure_string": "Rb1 Mg30 Al1 O32\n1.0\n8.603298 0.000000 0.000000\n0.000000 8.603298 0.000000\n0.000000 0.000000 8.614000\nRb Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248754 0.248754 0.000000 Mg\n0.248754 0.751246 0.000000 Mg\n0.751246 0.248754 0.000000 Mg\n0.751246 0.751246 0.000000 Mg\n0.251142 0.251142 0.500000 Mg\n0.251142 0.748858 0.500000 Mg\n0.748858 0.251142 0.500000 Mg\n0.748858 0.748858 0.500000 Mg\n0.000000 0.251337 0.250566 Mg\n0.000000 0.748663 0.250566 Mg\n0.500000 0.248453 0.253123 Mg\n0.500000 0.751547 0.253123 Mg\n0.000000 0.251337 0.749434 Mg\n0.000000 0.748663 0.749434 Mg\n0.500000 0.248453 0.746877 Mg\n0.500000 0.751547 0.746877 Mg\n0.251337 0.000000 0.250566 Mg\n0.248453 0.500000 0.253123 Mg\n0.748663 0.000000 0.250566 Mg\n0.751547 0.500000 0.253123 Mg\n0.251337 0.000000 0.749434 Mg\n0.248453 0.500000 0.746877 Mg\n0.748663 0.000000 0.749434 Mg\n0.751547 0.500000 0.746877 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.236608 O\n0.000000 0.500000 0.253420 O\n0.500000 0.000000 0.253420 O\n0.500000 0.500000 0.278696 O\n0.000000 0.000000 0.763392 O\n0.000000 0.500000 0.746580 O\n0.500000 0.000000 0.746580 O\n0.500000 0.500000 0.721304 O\n0.249842 0.249842 0.249073 O\n0.249842 0.750158 0.249073 O\n0.750158 0.249842 0.249073 O\n0.750158 0.750158 0.249073 O\n0.249842 0.249842 0.750927 O\n0.249842 0.750158 0.750927 O\n0.750158 0.249842 0.750927 O\n0.750158 0.750158 0.750927 O\n0.000000 0.229077 0.000000 O\n0.000000 0.770923 0.000000 O\n0.500000 0.219870 0.000000 O\n0.500000 0.780130 0.000000 O\n0.000000 0.245889 0.500000 O\n0.000000 0.754111 0.500000 O\n0.500000 0.243746 0.500000 O\n0.500000 0.756254 0.500000 O\n0.229077 0.000000 0.000000 O\n0.219870 0.500000 0.000000 O\n0.770923 0.000000 0.000000 O\n0.780130 0.500000 0.000000 O\n0.245889 0.000000 0.500000 O\n0.243746 0.500000 0.500000 O\n0.754111 0.000000 0.500000 O\n0.756254 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Rb",
"density": 3.5253177760066317,
"density_atomic": 0.1003795337606498,
"volume": 637.5801680111898,
"volume_molar": 5.999371121168491,
"formula_full": "Rb1 Mg30 Al1 O32",
"formula_reduced": "RbMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -400.06218216,
"energy_per_atom": -6.25097159625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.07818216,
"band_gap": 3.7936,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.620000Z",
"spacegroup": 123
}
]
}