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=116",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=114",
"results": [
{
"id": "mp-23480",
"created_at": "2022-09-04T14:40:00.565941Z",
"structure_string": "Bi8 W4 O24\n1.0\n5.486508 0.000000 0.000000\n0.000000 5.518035 0.000000\n0.000000 0.000000 17.107781\nBi W O\n8 4 24\ndirect\n0.024413 0.019376 0.924360 Bi\n0.975587 0.519376 0.075640 Bi\n0.475587 0.519376 0.924360 Bi\n0.524413 0.019376 0.075640 Bi\n0.975614 0.035134 0.575562 Bi\n0.024386 0.535134 0.424438 Bi\n0.524386 0.535134 0.575562 Bi\n0.475614 0.035134 0.424438 Bi\n0.497150 0.974293 0.750202 W\n0.502850 0.474293 0.249798 W\n0.002850 0.474293 0.750202 W\n0.997150 0.974293 0.249798 W\n0.915318 0.429170 0.643154 O\n0.084682 0.929170 0.356846 O\n0.584682 0.929170 0.643154 O\n0.415318 0.429170 0.356846 O\n0.274696 0.669922 0.729102 O\n0.725304 0.169922 0.270898 O\n0.225304 0.169922 0.729102 O\n0.774696 0.669922 0.270898 O\n0.782750 0.724338 0.771127 O\n0.217250 0.224338 0.228873 O\n0.717250 0.224338 0.771127 O\n0.282750 0.724338 0.228873 O\n0.918498 0.913604 0.142655 O\n0.081502 0.413604 0.857345 O\n0.581502 0.413604 0.142655 O\n0.418498 0.913604 0.857345 O\n0.739231 0.743341 0.999475 O\n0.260769 0.243341 0.000525 O\n0.760769 0.243341 0.999475 O\n0.239231 0.743341 0.000525 O\n0.760308 0.759321 0.499325 O\n0.239692 0.259321 0.500675 O\n0.739692 0.259321 0.499325 O\n0.260308 0.759321 0.500675 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 8.948786802831055,
"density_atomic": 0.06950696907189116,
"volume": 517.9336760140576,
"volume_molar": 8.664081948058028,
"formula_full": "Bi8 W4 O24",
"formula_reduced": "Bi2WO6",
"formula_anonymous": "AB2C6",
"energy": -272.1397595,
"energy_per_atom": -7.55943776388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.8997595,
"band_gap": 1.6037,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.504000Z",
"spacegroup": 29
},
{
"id": "mp-562513",
"created_at": "2022-09-04T14:39:48.434511Z",
"structure_string": "Cs4 U4 V4 O24\n1.0\n8.495406 0.000000 0.000000\n0.000000 7.839565 0.000000\n0.000000 2.942075 10.212974\nCs U V O\n4 4 4 24\ndirect\n0.267078 0.534507 0.135733 Cs\n0.767078 0.465493 0.364267 Cs\n0.732922 0.465493 0.864267 Cs\n0.232922 0.534507 0.635733 Cs\n0.481705 0.989572 0.319859 U\n0.981705 0.010428 0.180141 U\n0.518295 0.010428 0.680141 U\n0.018295 0.989572 0.819859 U\n0.147823 0.099427 0.442452 V\n0.647823 0.900573 0.057548 V\n0.852177 0.900573 0.557548 V\n0.352177 0.099427 0.942452 V\n0.440198 0.751076 0.380207 O\n0.940198 0.248924 0.119793 O\n0.559802 0.248924 0.619793 O\n0.059802 0.751076 0.880207 O\n0.025793 0.773133 0.239847 O\n0.525793 0.226867 0.260153 O\n0.974207 0.226867 0.760153 O\n0.474207 0.773133 0.739847 O\n0.344984 0.029067 0.504999 O\n0.844984 0.970933 0.995001 O\n0.655016 0.970933 0.495001 O\n0.155016 0.029067 0.004999 O\n0.133830 0.313083 0.429822 O\n0.633830 0.686917 0.070178 O\n0.866170 0.686917 0.570178 O\n0.366170 0.313083 0.929822 O\n0.440389 0.969125 0.107033 O\n0.940389 0.030875 0.392967 O\n0.559611 0.030875 0.892967 O\n0.059611 0.969125 0.607033 O\n0.211383 0.072751 0.282825 O\n0.711383 0.927249 0.217175 O\n0.788617 0.927249 0.717175 O\n0.288617 0.072751 0.782825 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"U",
"V",
"O"
],
"chemical_system": "Cs-O-U-V",
"density": 5.057121738840128,
"density_atomic": 0.05292662125885552,
"volume": 680.1870050221011,
"volume_molar": 11.378283020460886,
"formula_full": "Cs4 U4 V4 O24",
"formula_reduced": "CsUVO6",
"formula_anonymous": "ABCD6",
"energy": -312.24816638,
"energy_per_atom": -8.673560177222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.96016638,
"band_gap": 1.946,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.125000Z",
"spacegroup": 14
},
{
"id": "mp-1228416",
"created_at": "2022-09-04T14:39:48.435840Z",
"structure_string": "Ba2 Al1 In3\n1.0\n2.625956 6.023010 0.000000\n-2.625956 6.023010 0.000000\n0.000000 5.990987 6.080719\nBa Al In\n2 1 3\ndirect\n0.748884 0.748884 0.800998 Ba\n0.249650 0.249650 0.199859 Ba\n0.572293 0.572293 0.589250 Al\n0.436985 0.436985 0.410636 In\n0.067763 0.067763 0.763315 In\n0.924424 0.924424 0.235943 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Al",
"In"
],
"chemical_system": "Al-Ba-In",
"density": 5.577708933488105,
"density_atomic": 0.03119358508744882,
"volume": 192.3472400873276,
"volume_molar": 19.305702576723363,
"formula_full": "Ba2 Al1 In3",
"formula_reduced": "Ba2AlIn3",
"formula_anonymous": "AB2C3",
"energy": -18.27090099,
"energy_per_atom": -3.0451501650000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.27090099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.474000Z",
"spacegroup": 8
},
{
"id": "mp-28993",
"created_at": "2022-09-04T14:39:46.449108Z",
"structure_string": "La2 Au6 F24\n1.0\n6.395899 -5.381906 0.000000\n6.395899 5.381906 0.000000\n1.867230 0.000000 8.147754\nLa Au F\n2 6 24\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.160949 0.339051 0.750000 Au\n0.250000 0.839051 0.660949 Au\n0.660949 0.250000 0.839051 Au\n0.839051 0.660949 0.250000 Au\n0.339051 0.750000 0.160949 Au\n0.750000 0.160949 0.339051 Au\n0.508737 0.195252 0.372470 F\n0.372470 0.508737 0.195252 F\n0.195252 0.372470 0.508737 F\n0.991263 0.127530 0.304748 F\n0.304748 0.991263 0.127530 F\n0.127530 0.304748 0.991263 F\n0.491263 0.804748 0.627530 F\n0.627530 0.491263 0.804748 F\n0.023835 0.476165 0.250000 F\n0.476165 0.250000 0.023835 F\n0.250000 0.023835 0.476165 F\n0.976165 0.523835 0.750000 F\n0.523835 0.750000 0.976165 F\n0.750000 0.976165 0.523835 F\n0.659183 0.840817 0.250000 F\n0.840817 0.250000 0.659183 F\n0.250000 0.659183 0.840817 F\n0.340817 0.159183 0.750000 F\n0.159183 0.750000 0.340817 F\n0.750000 0.340817 0.159183 F\n0.872470 0.695252 0.008737 F\n0.695252 0.008737 0.872470 F\n0.008737 0.872470 0.695252 F\n0.804748 0.627530 0.491263 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Au",
"F"
],
"chemical_system": "Au-F-La",
"density": 5.670769251034222,
"density_atomic": 0.05704851832859105,
"volume": 560.9260492215542,
"volume_molar": 10.556173826134025,
"formula_full": "La2 Au6 F24",
"formula_reduced": "La(AuF4)3",
"formula_anonymous": "AB3C12",
"energy": -144.08260178,
"energy_per_atom": -4.502581305625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.99460178,
"band_gap": 2.1698,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.711000Z",
"spacegroup": 167
},
{
"id": "mp-1093987",
"created_at": "2022-09-04T14:39:48.744305Z",
"structure_string": "La2 Mg1 In1\n1.0\n-6.272669 6.413873 8.674547\n6.272669 -6.413873 8.674547\n6.272669 6.413873 -8.674547\nLa Mg In\n2 1 1\ndirect\n0.000000 0.262881 0.262881 La\n0.000000 0.737119 0.737119 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Mg",
"In"
],
"chemical_system": "In-La-Mg",
"density": 0.4959487776003232,
"density_atomic": 0.002865368407754199,
"volume": 1395.9810505257492,
"volume_molar": 210.16985961396833,
"formula_full": "La2 Mg1 In1",
"formula_reduced": "La2MgIn",
"formula_anonymous": "ABC2",
"energy": -5.92850234,
"energy_per_atom": -1.482125585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.92850234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1053609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.376000Z",
"spacegroup": 71
},
{
"id": "mp-1183570",
"created_at": "2022-09-04T14:39:46.598670Z",
"structure_string": "Ca1 Hg1 O3\n1.0\n4.190761 0.000000 0.000000\n0.000000 4.190761 0.000000\n0.000000 0.000000 4.190761\nCa Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"O"
],
"chemical_system": "Ca-Hg-O",
"density": 6.512779155765943,
"density_atomic": 0.06793464705665293,
"volume": 73.60014685629169,
"volume_molar": 8.864608886505202,
"formula_full": "Ca1 Hg1 O3",
"formula_reduced": "CaHgO3",
"formula_anonymous": "ABC3",
"energy": -23.21916478,
"energy_per_atom": -4.643832956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.15816478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.649000Z",
"spacegroup": 221
},
{
"id": "mp-1062648",
"created_at": "2022-09-04T14:39:45.452644Z",
"structure_string": "Tb1 Hg2\n1.0\n2.176478 4.838576 0.000000\n-2.176478 4.838576 0.000000\n0.000000 0.824281 3.609666\nTb Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.332092 0.332092 0.639529 Hg\n0.667908 0.667908 0.360471 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Tb",
"Hg"
],
"chemical_system": "Hg-Tb",
"density": 12.233478284660118,
"density_atomic": 0.03945957393912732,
"volume": 76.02717669045231,
"volume_molar": 15.261545320509825,
"formula_full": "Tb1 Hg2",
"formula_reduced": "TbHg2",
"formula_anonymous": "AB2",
"energy": -6.238604410000001,
"energy_per_atom": -2.0795348033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.238604410000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.082000Z",
"spacegroup": 12
},
{
"id": "mp-1191568",
"created_at": "2022-09-04T14:40:00.699589Z",
"structure_string": "La6 Be2 Sb2 S14\n1.0\n5.147498 -8.915727 0.000000\n5.147498 8.915727 0.000000\n0.000000 0.000000 6.253118\nLa Be Sb S\n6 2 2 14\ndirect\n0.740567 0.136901 0.745830 La\n0.396334 0.259433 0.745830 La\n0.863099 0.603666 0.745830 La\n0.259433 0.863099 0.245830 La\n0.603666 0.740567 0.245830 La\n0.136901 0.396334 0.245830 La\n0.666667 0.333333 0.159673 Be\n0.333333 0.666667 0.659673 Be\n0.000000 0.000000 0.489357 Sb\n0.000000 0.000000 0.989357 Sb\n0.837279 0.087926 0.286015 S\n0.250647 0.162721 0.286015 S\n0.912074 0.749353 0.286015 S\n0.162721 0.912074 0.786015 S\n0.749353 0.837279 0.786015 S\n0.087926 0.250647 0.786015 S\n0.883551 0.403660 0.026842 S\n0.520109 0.116449 0.026842 S\n0.596340 0.479891 0.026842 S\n0.116449 0.596340 0.526842 S\n0.479891 0.883551 0.526842 S\n0.403660 0.520109 0.526842 S\n0.666667 0.333333 0.506905 S\n0.333333 0.666667 0.006905 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Be",
"Sb",
"S"
],
"chemical_system": "Be-La-S-Sb",
"density": 4.466682584121775,
"density_atomic": 0.04181495882323628,
"volume": 573.9572792945899,
"volume_molar": 14.401881358911057,
"formula_full": "La6 Be2 Sb2 S14",
"formula_reduced": "La3BeSbS7",
"formula_anonymous": "ABC3D7",
"energy": -146.44513608,
"energy_per_atom": -6.10188067,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.40313608,
"band_gap": 1.3986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.032000Z",
"spacegroup": 173
},
{
"id": "mp-1228623",
"created_at": "2022-09-04T14:39:44.492527Z",
"structure_string": "B1 C1\n1.0\n1.342399 -2.325103 0.000000\n1.342399 2.325103 0.000000\n0.000000 0.000000 6.885162\nB C\n1 1\ndirect\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 0.8817167968689347,
"density_atomic": 0.04653310369548292,
"volume": 42.98015479664093,
"volume_molar": 12.941627103598044,
"formula_full": "B1 C1",
"formula_reduced": "BC",
"formula_anonymous": "AB",
"energy": -14.71332351,
"energy_per_atom": -7.356661755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.71332351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.016000Z",
"spacegroup": 187
},
{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Rb",
"H",
"Au",
"C",
"S",
"O"
],
"chemical_system": "Au-C-H-O-Rb-S",
"density": 2.417202336839707,
"density_atomic": 0.07466959252451846,
"volume": 910.6786002303622,
"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
"formula_reduced": "RbH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy": -382.23523602,
"energy_per_atom": -5.621106412058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.74723602,
"band_gap": 2.101,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.212000Z",
"spacegroup": 114
},
{
"id": "mp-567874",
"created_at": "2022-09-04T14:39:46.466743Z",
"structure_string": "Pr3 Al9 Br36\n1.0\n5.407355 -9.365813 0.000000\n5.407355 9.365813 0.000000\n0.000000 0.000000 19.005465\nPr Al Br\n3 9 36\ndirect\n0.269513 0.269513 0.000000 Pr\n0.000000 0.730487 0.666667 Pr\n0.730487 0.000000 0.333333 Pr\n0.366088 0.667068 0.054498 Al\n0.633912 0.300980 0.278835 Al\n0.300980 0.633912 0.721165 Al\n0.699020 0.332932 0.612169 Al\n0.098902 0.000000 0.833333 Al\n0.000000 0.098902 0.166667 Al\n0.667068 0.366088 0.945502 Al\n0.332932 0.699020 0.387831 Al\n0.901098 0.901098 0.500000 Al\n0.494161 0.411780 0.889051 Br\n0.795710 0.768345 0.398312 Br\n0.142688 0.716961 0.350888 Br\n0.479031 0.712757 0.290234 Br\n0.223690 0.715754 0.122964 Br\n0.284246 0.507937 0.456298 Br\n0.027365 0.231655 0.268355 Br\n0.972635 0.204290 0.064978 Br\n0.287243 0.766273 0.623567 Br\n0.879368 0.804259 0.802324 Br\n0.776310 0.492063 0.210369 Br\n0.231655 0.027365 0.731645 Br\n0.924891 0.120632 0.468991 Br\n0.233727 0.520969 0.956900 Br\n0.505839 0.917620 0.444282 Br\n0.082380 0.588220 0.777616 Br\n0.588220 0.082380 0.222384 Br\n0.120632 0.924891 0.531009 Br\n0.492063 0.776310 0.789631 Br\n0.804259 0.879368 0.197676 Br\n0.075109 0.195741 0.864343 Br\n0.283039 0.425726 0.684221 Br\n0.715754 0.223690 0.877036 Br\n0.195741 0.075109 0.135657 Br\n0.507937 0.284246 0.543702 Br\n0.917620 0.505839 0.555718 Br\n0.768345 0.795710 0.601688 Br\n0.766273 0.287243 0.376433 Br\n0.574274 0.857312 0.017554 Br\n0.857312 0.574274 0.982446 Br\n0.425726 0.283039 0.315779 Br\n0.716961 0.142688 0.649112 Br\n0.411780 0.494161 0.110949 Br\n0.204290 0.972635 0.935022 Br\n0.712757 0.479031 0.709766 Br\n0.520969 0.233727 0.043100 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Br"
],
"chemical_system": "Al-Br-Pr",
"density": 3.0554216591000904,
"density_atomic": 0.024934598358739103,
"volume": 1925.0360206093678,
"volume_molar": 24.1517455920414,
"formula_full": "Pr3 Al9 Br36",
"formula_reduced": "Pr(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy": -190.64747944,
"energy_per_atom": -3.9718224883333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.42347944,
"band_gap": 3.2316000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0547989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.748000Z",
"spacegroup": 152
},
{
"id": "mp-974650",
"created_at": "2022-09-04T14:40:05.234053Z",
"structure_string": "Re4 S4 O26\n1.0\n6.058871 0.000000 0.000000\n0.000000 8.460395 0.000000\n0.000000 0.000000 9.789727\nRe S O\n4 4 26\ndirect\n0.964263 0.185803 0.599494 Re\n0.964263 0.814197 0.400506 Re\n0.964263 0.685803 0.900506 Re\n0.964263 0.314197 0.099494 Re\n0.290328 0.372729 0.816252 S\n0.290328 0.627271 0.183748 S\n0.290328 0.872729 0.683748 S\n0.290328 0.127271 0.316252 S\n0.154772 0.350291 0.678722 O\n0.154772 0.649709 0.321278 O\n0.154772 0.850291 0.821278 O\n0.154772 0.149709 0.178722 O\n0.173245 0.272302 0.919216 O\n0.173245 0.727698 0.080784 O\n0.173245 0.772302 0.580784 O\n0.173245 0.227698 0.419216 O\n0.259322 0.544123 0.848727 O\n0.259322 0.455877 0.151273 O\n0.259322 0.044123 0.651273 O\n0.259322 0.955877 0.348727 O\n0.515980 0.333705 0.795363 O\n0.515980 0.666295 0.204637 O\n0.515980 0.833705 0.704637 O\n0.515980 0.166295 0.295363 O\n0.890242 0.000000 0.500000 O\n0.890242 0.500000 0.000000 O\n0.849422 0.123547 0.749109 O\n0.849422 0.876453 0.250891 O\n0.849422 0.623547 0.750891 O\n0.849422 0.376453 0.249109 O\n0.772647 0.313185 0.533754 O\n0.772647 0.686815 0.466246 O\n0.772647 0.813185 0.966246 O\n0.772647 0.186815 0.033754 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Re",
"S",
"O"
],
"chemical_system": "O-Re-S",
"density": 4.2655347112834585,
"density_atomic": 0.06775260377418132,
"volume": 501.82573223785795,
"volume_molar": 8.888427048607207,
"formula_full": "Re4 S4 O26",
"formula_reduced": "Re2S2O13",
"formula_anonymous": "A2B2C13",
"energy": -257.95284728,
"energy_per_atom": -7.586848449411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.09084728,
"band_gap": 2.1637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.279000Z",
"spacegroup": 32
}
]
}