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_per_atom&page=1707",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1705",
"results": [
{
"id": "mp-1188688",
"created_at": "2022-09-04T14:43:05.252591Z",
"structure_string": "Pu4 Tc4 B8\n1.0\n5.396967 0.000000 0.000000\n0.000000 5.805162 0.000000\n0.000000 0.000000 6.401776\nPu Tc B\n4 4 8\ndirect\n0.250000 0.000860 0.340317 Pu\n0.250000 0.500860 0.159683 Pu\n0.750000 0.999140 0.659683 Pu\n0.750000 0.499140 0.840317 Pu\n0.250000 0.188343 0.816364 Tc\n0.250000 0.688343 0.683636 Tc\n0.750000 0.811657 0.183636 Tc\n0.750000 0.311657 0.316364 Tc\n0.082522 0.370719 0.536178 B\n0.417478 0.870719 0.963822 B\n0.582522 0.629281 0.463822 B\n0.917478 0.129281 0.036178 B\n0.917478 0.629281 0.463822 B\n0.582522 0.129281 0.036178 B\n0.417478 0.370719 0.536178 B\n0.082522 0.870719 0.963822 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pu",
"Tc",
"B"
],
"chemical_system": "B-Pu-Tc",
"density": 12.04189011065732,
"density_atomic": 0.07977290404638995,
"volume": 200.56935611489834,
"volume_molar": 7.549105591665529,
"formula_full": "Pu4 Tc4 B8",
"formula_reduced": "PuTcB2",
"formula_anonymous": "ABC2",
"energy": -158.63463469,
"energy_per_atom": -9.914664668125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.63463469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.2077553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.645000Z",
"spacegroup": 62
},
{
"id": "mp-1174004",
"created_at": "2022-09-04T14:43:05.257586Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.892757 0.000000 0.000000\n0.000000 5.911232 0.000000\n0.000000 0.084076 8.271487\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.255827 0.262899 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.744173 0.737101 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.261160 0.728089 Co\n0.500000 0.738840 0.271911 Co\n0.000000 0.520822 0.243580 O\n0.500000 0.780160 0.000402 O\n0.000000 0.017495 0.765756 O\n0.500000 0.246409 0.513312 O\n0.000000 0.479178 0.756420 O\n0.500000 0.753591 0.486688 O\n0.000000 0.982505 0.234244 O\n0.500000 0.219840 0.999598 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9388919946933254,
"density_atomic": 0.11312183291263418,
"volume": 141.44042390434973,
"volume_molar": 5.323588386912892,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.81713125,
"energy_per_atom": -6.363570703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.37713125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0119868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.477000Z",
"spacegroup": 10
},
{
"id": "mp-1254209",
"created_at": "2022-09-04T14:43:05.265251Z",
"structure_string": "Ca6 Fe4 Si8 O28\n1.0\n3.876974 8.611486 0.000000\n-3.876974 8.611486 0.000000\n0.000000 5.726674 8.414458\nCa Fe Si O\n6 4 8 28\ndirect\n0.234000 0.162400 0.539986 Ca\n0.837600 0.766000 0.960014 Ca\n0.162400 0.234000 0.039986 Ca\n0.652546 0.347454 0.250000 Ca\n0.766000 0.837600 0.460014 Ca\n0.347454 0.652546 0.750000 Ca\n0.208313 0.791687 0.250000 Fe\n0.791687 0.208313 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.114877 0.534204 0.654151 Si\n0.534204 0.114877 0.154151 Si\n0.215822 0.532358 0.146772 Si\n0.532358 0.215822 0.646772 Si\n0.465796 0.885123 0.845849 Si\n0.784178 0.467642 0.853228 Si\n0.467642 0.784178 0.353228 Si\n0.885123 0.465796 0.345849 Si\n0.290848 0.876150 0.502959 O\n0.894050 0.962633 0.724648 O\n0.647390 0.459343 0.810110 O\n0.962633 0.894050 0.224648 O\n0.928895 0.267013 0.494525 O\n0.502349 0.051197 0.816768 O\n0.459343 0.647390 0.310110 O\n0.732987 0.071105 0.005475 O\n0.497651 0.948803 0.183232 O\n0.672412 0.658256 0.408576 O\n0.105950 0.037367 0.275352 O\n0.071105 0.732987 0.505475 O\n0.948803 0.497651 0.683232 O\n0.876150 0.290848 0.002959 O\n0.658256 0.672412 0.908576 O\n0.267013 0.928895 0.994525 O\n0.470177 0.894314 0.681025 O\n0.327588 0.341744 0.591424 O\n0.105686 0.529823 0.818975 O\n0.341744 0.327588 0.091424 O\n0.051197 0.502349 0.316768 O\n0.037367 0.105950 0.775352 O\n0.894314 0.470177 0.181025 O\n0.352610 0.540657 0.189890 O\n0.529823 0.105686 0.318975 O\n0.540657 0.352610 0.689890 O\n0.123850 0.709152 0.997041 O\n0.709152 0.123850 0.497041 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.358901086268978,
"density_atomic": 0.08187111415503048,
"volume": 561.8587272782776,
"volume_molar": 7.355635528052694,
"formula_full": "Ca6 Fe4 Si8 O28",
"formula_reduced": "Ca3Fe2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -366.19301029,
"energy_per_atom": -7.960717615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.93301029,
"band_gap": 2.2344,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0010394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.229000Z",
"spacegroup": 15
},
{
"id": "mp-1188124",
"created_at": "2022-09-04T14:43:05.224792Z",
"structure_string": "Li2 Al2 P4 S12\n1.0\n5.208094 3.426707 0.000000\n-5.208094 3.426707 0.000000\n0.000000 1.009410 12.327805\nLi Al P S\n2 2 4 12\ndirect\n0.847401 0.152599 0.250000 Li\n0.152599 0.847401 0.750000 Li\n0.483420 0.516580 0.250000 Al\n0.516580 0.483420 0.750000 Al\n0.011767 0.688764 0.220534 P\n0.311236 0.988233 0.279466 P\n0.988233 0.311236 0.779466 P\n0.688764 0.011767 0.720534 P\n0.807100 0.797631 0.127978 S\n0.202369 0.192900 0.372022 S\n0.192900 0.202369 0.872022 S\n0.797631 0.807100 0.627978 S\n0.809275 0.504627 0.355024 S\n0.495373 0.190725 0.144976 S\n0.190725 0.495373 0.644976 S\n0.504627 0.809275 0.855024 S\n0.180458 0.521590 0.133774 S\n0.478410 0.819542 0.366226 S\n0.819542 0.478410 0.866226 S\n0.521590 0.180458 0.633774 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Al",
"P",
"S"
],
"chemical_system": "Al-Li-P-S",
"density": 2.175665033927013,
"density_atomic": 0.045452571428972126,
"volume": 440.01910939744346,
"volume_molar": 13.249285069406216,
"formula_full": "Li2 Al2 P4 S12",
"formula_reduced": "LiAl(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -101.58275228,
"energy_per_atom": -5.0791376139999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.54675228,
"band_gap": 2.749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.805000Z",
"spacegroup": 15
},
{
"id": "mp-1516964",
"created_at": "2022-09-04T14:43:05.241207Z",
"structure_string": "Ba8 Tb4 Nb4 O24\n1.0\n8.565503 0.000000 0.000000\n0.000000 8.565503 0.000000\n0.000000 -0.000000 8.565503\nBa Tb Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.233045 0.268453 0.514424 O\n0.233045 0.731547 0.485576 O\n0.766955 0.268453 0.485576 O\n0.766955 0.731547 0.514424 O\n0.268453 0.514424 0.233045 O\n0.731547 0.485576 0.233045 O\n0.268453 0.485576 0.766955 O\n0.731547 0.514424 0.766955 O\n0.514424 0.233045 0.268453 O\n0.485576 0.233045 0.731547 O\n0.485576 0.766955 0.268453 O\n0.514424 0.766955 0.731547 O\n0.266955 0.231547 0.985576 O\n0.266955 0.768453 0.014424 O\n0.733045 0.231547 0.014424 O\n0.733045 0.768453 0.985576 O\n0.231547 0.985576 0.266955 O\n0.768453 0.014424 0.266955 O\n0.231547 0.014424 0.733045 O\n0.768453 0.985576 0.733045 O\n0.985576 0.266955 0.231547 O\n0.014424 0.266955 0.768453 O\n0.014424 0.733045 0.231547 O\n0.985576 0.733045 0.768453 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Tb",
"density": 6.5792647468636005,
"density_atomic": 0.06365043510021828,
"volume": 628.4324676967185,
"volume_molar": 9.461271946559478,
"formula_full": "Ba8 Tb4 Nb4 O24",
"formula_reduced": "Ba2TbNbO6",
"formula_anonymous": "ABC2D6",
"energy": -330.83618892,
"energy_per_atom": -8.270904723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.34818892,
"band_gap": 2.9054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.205000Z",
"spacegroup": 201
},
{
"id": "mp-1186441",
"created_at": "2022-09-04T14:43:05.246215Z",
"structure_string": "Pm2 Al1 Zn1\n1.0\n0.000000 3.690312 3.690312\n3.690312 0.000000 3.690312\n3.690312 3.690312 0.000000\nPm Al Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Al",
"Zn"
],
"chemical_system": "Al-Pm-Zn",
"density": 6.317379744204693,
"density_atomic": 0.039796120695252686,
"volume": 100.51230949445691,
"volume_molar": 15.1324818972076,
"formula_full": "Pm2 Al1 Zn1",
"formula_reduced": "Pm2AlZn",
"formula_anonymous": "ABC2",
"energy": -15.89102451,
"energy_per_atom": -3.9727561275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.89102451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.492000Z",
"spacegroup": 225
},
{
"id": "mp-1101854",
"created_at": "2022-09-04T14:43:05.248076Z",
"structure_string": "Li1 B11\n1.0\n-2.257864 2.257864 4.086754\n2.257864 -2.257864 4.086754\n2.257864 2.257864 -4.086754\nLi B\n1 11\ndirect\n0.750000 0.250000 0.500000 Li\n0.659883 0.659883 0.000000 B\n0.340117 0.340117 0.000000 B\n0.301277 0.301277 0.602555 B\n0.698723 0.698723 0.397445 B\n0.698723 0.301277 0.000000 B\n0.301277 0.698723 0.000000 B\n0.080110 0.830413 0.249697 B\n0.580716 0.830413 0.750303 B\n0.169587 0.419284 0.249697 B\n0.169587 0.919890 0.750303 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Li",
"B"
],
"chemical_system": "B-Li",
"density": 2.5078969086668663,
"density_atomic": 0.14399492969232947,
"volume": 83.3362676424796,
"volume_molar": 4.1821894513003794,
"formula_full": "Li1 B11",
"formula_reduced": "LiB11",
"formula_anonymous": "AB11",
"energy": -66.36370523,
"energy_per_atom": -5.530308769166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.36370523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.928000Z",
"spacegroup": 119
},
{
"id": "mp-1566038",
"created_at": "2022-09-04T14:43:05.251662Z",
"structure_string": "Ca8 Mn4 Sb4 O24\n1.0\n5.558921 -0.191912 -0.021734\n-0.230829 5.747072 7.703561\n0.166515 -5.677065 7.654876\nCa Mn Sb O\n8 4 4 24\ndirect\n0.516209 0.400836 0.847609 Ca\n0.516089 0.900683 0.347675 Ca\n0.997795 0.151478 0.099028 Ca\n0.997797 0.651621 0.599084 Ca\n0.483911 0.599291 0.152322 Ca\n0.483752 0.099194 0.652409 Ca\n0.002173 0.848394 0.900923 Ca\n0.002243 0.348528 0.400929 Ca\n0.999976 0.750004 0.249957 Mn\n0.500053 0.750018 0.750039 Mn\n0.999941 0.250018 0.749932 Mn\n0.500088 0.249956 0.250063 Mn\n0.000013 0.499923 0.000029 Sb\n0.000004 0.000043 0.499966 Sb\n0.499964 0.000000 0.000012 Sb\n0.500008 0.500024 0.499996 Sb\n0.782363 0.431212 0.615666 O\n0.782395 0.931095 0.115652 O\n0.695236 0.371589 0.076894 O\n0.695304 0.871480 0.576920 O\n0.217610 0.568889 0.384321 O\n0.217596 0.068782 0.884360 O\n0.304708 0.628519 0.923080 O\n0.304771 0.128398 0.423142 O\n0.182816 0.385676 0.164483 O\n0.182786 0.885584 0.664457 O\n0.299205 0.824629 0.128563 O\n0.299108 0.324621 0.628494 O\n0.817191 0.614433 0.835576 O\n0.817222 0.114326 0.335510 O\n0.700862 0.175383 0.871493 O\n0.700816 0.675370 0.371437 O\n0.404946 0.609517 0.644522 O\n0.404995 0.109462 0.144573 O\n0.095368 0.357111 0.889646 O\n0.095347 0.857116 0.389622 O\n0.595034 0.390525 0.355461 O\n0.595058 0.890524 0.855472 O\n0.904660 0.642869 0.110366 O\n0.904589 0.142877 0.610318 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.811778773355341,
"density_atomic": 0.08212320403659944,
"volume": 487.0730565039011,
"volume_molar": 7.333056266674816,
"formula_full": "Ca8 Mn4 Sb4 O24",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -292.33018932000004,
"energy_per_atom": -7.308254733000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.17018932,
"band_gap": 1.4728999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.909000Z",
"spacegroup": 2
},
{
"id": "mp-1114108",
"created_at": "2022-09-04T14:43:05.253740Z",
"structure_string": "Rb3 Bi1 Br6\n1.0\n0.000000 6.122086 6.122086\n6.122086 0.000000 6.122086\n6.122086 6.122086 0.000000\nRb Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.765814 0.234186 0.234186 Br\n0.234186 0.234186 0.765814 Br\n0.234186 0.765814 0.765814 Br\n0.234186 0.765814 0.234186 Br\n0.765814 0.234186 0.765814 Br\n0.765814 0.765814 0.234186 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Rb",
"density": 3.418725990271993,
"density_atomic": 0.021790727320840416,
"volume": 458.9107950718152,
"volume_molar": 27.63625404205985,
"formula_full": "Rb3 Bi1 Br6",
"formula_reduced": "Rb3BiBr6",
"formula_anonymous": "AB3C6",
"energy": -33.1572028,
"energy_per_atom": -3.31572028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.9532028,
"band_gap": 3.4159,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.005000Z",
"spacegroup": 225
},
{
"id": "mp-988210",
"created_at": "2022-09-04T14:43:05.256663Z",
"structure_string": "Si8\n1.0\n-3.974623 0.000000 0.000000\n1.976217 5.084593 0.000000\n-0.110606 -2.650884 -8.615209\nSi\n8\ndirect\n0.094740 0.909988 0.917667 Si\n0.000724 0.270713 0.940289 Si\n0.566595 0.244351 0.759282 Si\n0.125707 0.990164 0.371541 Si\n0.841008 0.871147 0.198355 Si\n0.286715 0.524582 0.317670 Si\n0.567874 0.643991 0.488678 Si\n0.509253 0.566510 0.999908 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.142906835476681,
"density_atomic": 0.04594857347480511,
"volume": 174.1076902939462,
"volume_molar": 13.106262729357873,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -27.72556029,
"energy_per_atom": -3.46569503625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.72556029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.555000Z",
"spacegroup": 1
},
{
"id": "mp-766058",
"created_at": "2022-09-04T14:43:05.257885Z",
"structure_string": "Na2 Fe16 O24\n1.0\n3.032848 5.271766 0.000000\n-3.032848 5.271766 0.000000\n0.000000 0.147388 14.799620\nNa Fe O\n2 16 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.329466 0.329466 0.164583 Fe\n0.670088 0.670088 0.207149 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.329912 0.329912 0.792851 Fe\n0.991373 0.991373 0.120256 Fe\n0.670534 0.670534 0.835417 Fe\n0.332414 0.332414 0.547952 Fe\n0.008627 0.008627 0.879744 Fe\n0.169479 0.667583 0.330811 Fe\n0.332417 0.830521 0.669189 Fe\n0.830521 0.332417 0.669189 Fe\n0.667586 0.667586 0.452048 Fe\n0.167594 0.167594 0.332129 Fe\n0.832406 0.832406 0.667871 Fe\n0.667583 0.169479 0.330811 Fe\n0.647934 0.149624 0.086672 O\n0.149624 0.647934 0.086672 O\n0.506464 0.506464 0.746403 O\n0.167180 0.167180 0.076327 O\n0.323921 0.323921 0.919853 O\n0.676079 0.676079 0.080147 O\n0.352066 0.850376 0.913328 O\n0.850376 0.352066 0.913328 O\n0.978755 0.509900 0.745702 O\n0.509900 0.978755 0.745702 O\n0.665991 0.665991 0.589512 O\n0.334009 0.334009 0.410488 O\n0.998409 0.998409 0.742487 O\n0.493536 0.493536 0.253597 O\n0.163655 0.163655 0.596516 O\n0.832820 0.832820 0.923673 O\n0.669561 0.164662 0.596100 O\n0.490100 0.021245 0.254298 O\n0.164662 0.669561 0.596100 O\n0.021245 0.490100 0.254298 O\n0.330439 0.835338 0.403900 O\n0.835338 0.330439 0.403900 O\n0.836345 0.836345 0.403484 O\n0.001591 0.001591 0.257513 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.643878371900757,
"density_atomic": 0.08874869190113771,
"volume": 473.246411865836,
"volume_molar": 6.785610729573807,
"formula_full": "Na2 Fe16 O24",
"formula_reduced": "Na(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -324.22414648,
"energy_per_atom": -7.719622535238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.64014648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.0004814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.170000Z",
"spacegroup": 12
},
{
"id": "mp-1213694",
"created_at": "2022-09-04T14:43:05.281027Z",
"structure_string": "Cs3 Tl2 Br9\n1.0\n4.020790 -6.964212 0.000000\n4.020790 6.964212 0.000000\n0.000000 0.000000 9.841612\nCs Tl Br\n3 2 9\ndirect\n0.333333 0.666667 0.663843 Cs\n0.666667 0.333333 0.336157 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.188418 Tl\n0.666667 0.333333 0.811582 Tl\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.166076 0.833924 0.325828 Br\n0.833924 0.166076 0.674172 Br\n0.166076 0.332152 0.325828 Br\n0.833924 0.667848 0.674172 Br\n0.667848 0.833924 0.325828 Br\n0.332152 0.166076 0.674172 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Tl",
"density": 4.599388965089319,
"density_atomic": 0.025400860332224873,
"volume": 551.1624337479176,
"volume_molar": 23.708412554672385,
"formula_full": "Cs3 Tl2 Br9",
"formula_reduced": "Cs3Tl2Br9",
"formula_anonymous": "A2B3C9",
"energy": -42.21564953,
"energy_per_atom": -3.015403537857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.40964953,
"band_gap": 0.2108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.908000Z",
"spacegroup": 164
}
]
}