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_theoretical&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12182",
"results": [
{
"id": "mp-1197906",
"created_at": "2022-09-04T14:42:05.646121Z",
"structure_string": "Pr4 S6 O40\n1.0\n0.000000 -6.929174 0.000000\n-5.467103 3.464587 1.022315\n-1.766273 0.000000 -19.941015\nPr S O\n4 6 40\ndirect\n0.146384 0.316435 0.389447 Pr\n0.829949 0.683565 0.110553 Pr\n0.853616 0.683565 0.610553 Pr\n0.170051 0.316435 0.889447 Pr\n0.820727 0.610030 0.919524 S\n0.210697 0.389970 0.580476 S\n0.179273 0.389970 0.080476 S\n0.789303 0.610030 0.419524 S\n0.236831 0.000000 0.750000 S\n0.763169 0.000000 0.250000 S\n0.860389 0.682415 0.992755 O\n0.177974 0.317585 0.507245 O\n0.139611 0.317585 0.007245 O\n0.822026 0.682415 0.492755 O\n0.927456 0.833090 0.882647 O\n0.094366 0.166910 0.617353 O\n0.072544 0.166910 0.117353 O\n0.905634 0.833090 0.382647 O\n0.573988 0.462755 0.901322 O\n0.111233 0.537245 0.598678 O\n0.426012 0.537245 0.098678 O\n0.888767 0.462755 0.401322 O\n0.925494 0.470007 0.898593 O\n0.455487 0.529993 0.601407 O\n0.074506 0.529993 0.101407 O\n0.544513 0.470007 0.398593 O\n0.338821 0.947085 0.807051 O\n0.391737 0.052915 0.692949 O\n0.661179 0.052915 0.192949 O\n0.608263 0.947085 0.307051 O\n0.008716 0.792025 0.725482 O\n0.216692 0.207975 0.774518 O\n0.991284 0.207975 0.274518 O\n0.783308 0.792025 0.225482 O\n0.572974 0.325328 0.178092 O\n0.247646 0.674672 0.321908 O\n0.427026 0.674672 0.821908 O\n0.752354 0.325328 0.678092 O\n0.573730 0.223253 0.070552 O\n0.350476 0.776747 0.429448 O\n0.426270 0.776747 0.929448 O\n0.649524 0.223253 0.570552 O\n0.302191 0.017992 0.129015 O\n0.284199 0.982008 0.370985 O\n0.697809 0.982008 0.870985 O\n0.715801 0.017992 0.629015 O\n0.314986 0.017233 0.917609 O\n0.297753 0.982767 0.582391 O\n0.685014 0.982767 0.082391 O\n0.702247 0.017233 0.417609 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 3.01865299115069,
"density_atomic": 0.06511030623064082,
"volume": 767.9275815856948,
"volume_molar": 9.249135979590877,
"formula_full": "Pr4 S6 O40",
"formula_reduced": "Pr2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -302.14181081000004,
"energy_per_atom": -6.0428362162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.66181081,
"band_gap": 0.5245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9998281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.233000Z",
"spacegroup": 15
},
{
"id": "mp-9743",
"created_at": "2022-09-04T14:42:05.667763Z",
"structure_string": "Sr2 As2 Pd2\n1.0\n2.160699 -3.742441 0.000000\n2.160699 3.742441 0.000000\n0.000000 0.000000 9.020833\nSr As Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"As",
"Pd"
],
"chemical_system": "As-Pd-Sr",
"density": 6.122707337579806,
"density_atomic": 0.04112684349579926,
"volume": 145.8901167703971,
"volume_molar": 14.642846978069466,
"formula_full": "Sr2 As2 Pd2",
"formula_reduced": "SrAsPd",
"formula_anonymous": "ABC",
"energy": -28.85121882,
"energy_per_atom": -4.80853647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.85121882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.745000Z",
"spacegroup": 194
},
{
"id": "mp-6278",
"created_at": "2022-09-04T14:42:05.671662Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.157782 0.000000 0.000000\n2.056266 5.012139 0.000000\n-0.323478 -2.415152 -6.409393\nZn Cu As O\n2 1 2 8\ndirect\n0.772914 0.255966 0.811030 Zn\n0.227086 0.744034 0.188970 Zn\n0.500000 0.500000 0.500000 Cu\n0.136257 0.851969 0.723645 As\n0.863743 0.148031 0.276355 As\n0.733076 0.297104 0.507514 O\n0.266924 0.702896 0.492486 O\n0.627951 0.811074 0.151371 O\n0.372049 0.188926 0.848629 O\n0.912386 0.353459 0.122519 O\n0.818026 0.869822 0.665502 O\n0.181974 0.130178 0.334498 O\n0.087614 0.646541 0.877481 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O-Zn",
"density": 4.732322103107533,
"density_atomic": 0.07845856519862615,
"volume": 165.69255335079256,
"volume_molar": 7.675568301248326,
"formula_full": "Zn2 Cu1 As2 O8",
"formula_reduced": "Zn2Cu(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -76.73976164,
"energy_per_atom": -5.903058587692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.24376164,
"band_gap": 0.4821000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.930000Z",
"spacegroup": 2
},
{
"id": "mp-1193413",
"created_at": "2022-09-04T14:42:14.529185Z",
"structure_string": "Sc2 H6 C6 O12\n1.0\n4.472044 -5.703936 0.000000\n4.472044 5.703936 0.000000\n-2.803126 0.000000 6.684051\nSc H C O\n2 6 6 12\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.051454 0.750000 0.448546 H\n0.448546 0.051454 0.750000 H\n0.750000 0.448546 0.051454 H\n0.948546 0.250000 0.551454 H\n0.551454 0.948546 0.250000 H\n0.250000 0.551454 0.948546 H\n0.954393 0.750000 0.545607 C\n0.545607 0.954393 0.750000 C\n0.750000 0.545607 0.954393 C\n0.045607 0.250000 0.454393 C\n0.454393 0.045607 0.250000 C\n0.250000 0.454393 0.045607 C\n0.786680 0.614576 0.478206 O\n0.478206 0.786680 0.614576 O\n0.614576 0.478206 0.786680 O\n0.978206 0.114576 0.286680 O\n0.286680 0.978206 0.114576 O\n0.114576 0.286680 0.978206 O\n0.213320 0.385424 0.521794 O\n0.521794 0.213320 0.385424 O\n0.385424 0.521794 0.213320 O\n0.021794 0.885424 0.713320 O\n0.713320 0.021794 0.885424 O\n0.885424 0.713320 0.021794 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sc",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sc",
"density": 1.7531577548095765,
"density_atomic": 0.07624702191884528,
"volume": 340.9969248067618,
"volume_molar": 7.898197999667136,
"formula_full": "Sc2 H6 C6 O12",
"formula_reduced": "ScH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -192.45953593,
"energy_per_atom": -7.402289843461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.21553593,
"band_gap": 3.804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.560000Z",
"spacegroup": 167
},
{
"id": "mp-1200683",
"created_at": "2022-09-04T14:42:05.699021Z",
"structure_string": "Pd2 N12 O28\n1.0\n0.000000 -7.794408 0.000000\n-8.207724 0.000000 1.348702\n0.031464 0.000000 -9.217083\nPd N O\n2 12 28\ndirect\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.426772 0.725243 0.366698 N\n0.926772 0.274757 0.133302 N\n0.573228 0.274757 0.633302 N\n0.073228 0.725243 0.866698 N\n0.649690 0.690132 0.032106 N\n0.149690 0.309868 0.467894 N\n0.350310 0.309868 0.967894 N\n0.850310 0.690132 0.532106 N\n0.564348 0.175954 0.290759 N\n0.064348 0.824046 0.209241 N\n0.435652 0.824046 0.709241 N\n0.935652 0.175954 0.790759 N\n0.719167 0.709302 0.915213 O\n0.219167 0.290698 0.584787 O\n0.280833 0.290698 0.084787 O\n0.780833 0.709302 0.415213 O\n0.632663 0.157712 0.156359 O\n0.132663 0.842288 0.343641 O\n0.367337 0.842288 0.843641 O\n0.867337 0.157712 0.656359 O\n0.664357 0.567075 0.091262 O\n0.164357 0.432925 0.408738 O\n0.335643 0.432925 0.908738 O\n0.835643 0.567075 0.591262 O\n0.431355 0.596584 0.308765 O\n0.931355 0.403416 0.191235 O\n0.568645 0.403416 0.691235 O\n0.068645 0.596584 0.808765 O\n0.443471 0.089595 0.315409 O\n0.943471 0.910405 0.184591 O\n0.556529 0.910405 0.684591 O\n0.056529 0.089595 0.815409 O\n0.550374 0.807767 0.103348 O\n0.050374 0.192233 0.396652 O\n0.449626 0.192233 0.896652 O\n0.949626 0.807767 0.603348 O\n0.632328 0.285926 0.382819 O\n0.132328 0.714074 0.117181 O\n0.367672 0.714074 0.617181 O\n0.867672 0.285926 0.882819 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Pd",
"N",
"O"
],
"chemical_system": "N-O-Pd",
"density": 2.335594401570919,
"density_atomic": 0.07126783940549003,
"volume": 589.3261301361212,
"volume_molar": 8.450011688632856,
"formula_full": "Pd2 N12 O28",
"formula_reduced": "Pd(N3O7)2",
"formula_anonymous": "AB6C14",
"energy": -276.35643238,
"energy_per_atom": -6.579915056666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.12043238,
"band_gap": 0.4344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.188000Z",
"spacegroup": 14
},
{
"id": "mp-1201472",
"created_at": "2022-09-04T14:42:05.700095Z",
"structure_string": "Cs12 Sb4 O16\n1.0\n6.964101 0.000000 0.000000\n0.000000 9.463035 0.000000\n0.000000 0.000000 13.153725\nCs Sb O\n12 4 16\ndirect\n0.702740 0.006881 0.144061 Cs\n0.797260 0.493119 0.644061 Cs\n0.297260 0.506881 0.855939 Cs\n0.202740 0.993119 0.355939 Cs\n0.297260 0.993119 0.855939 Cs\n0.202740 0.506881 0.355939 Cs\n0.702740 0.493119 0.144061 Cs\n0.797260 0.006881 0.644061 Cs\n0.155107 0.250000 0.081910 Cs\n0.344893 0.250000 0.581910 Cs\n0.844893 0.750000 0.918090 Cs\n0.655107 0.750000 0.418090 Cs\n0.278123 0.750000 0.114168 Sb\n0.221877 0.750000 0.614168 Sb\n0.721877 0.250000 0.885832 Sb\n0.778123 0.250000 0.385832 Sb\n0.432184 0.750000 0.235445 O\n0.067816 0.750000 0.735445 O\n0.567816 0.250000 0.764555 O\n0.932184 0.250000 0.264555 O\n0.449303 0.750000 0.999131 O\n0.050697 0.750000 0.499131 O\n0.550697 0.250000 0.000869 O\n0.949303 0.250000 0.500869 O\n0.123747 0.582476 0.112227 O\n0.376253 0.917524 0.612227 O\n0.876253 0.082476 0.887773 O\n0.623747 0.417524 0.387773 O\n0.876253 0.417524 0.887773 O\n0.623747 0.082476 0.387773 O\n0.123747 0.917524 0.112227 O\n0.376253 0.582476 0.612227 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"O"
],
"chemical_system": "Cs-O-Sb",
"density": 4.478473276206944,
"density_atomic": 0.036915241413945976,
"volume": 866.850622515797,
"volume_molar": 16.313426458386733,
"formula_full": "Cs12 Sb4 O16",
"formula_reduced": "Cs3SbO4",
"formula_anonymous": "AB3C4",
"energy": -167.1047477,
"energy_per_atom": -5.222023365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.1127477,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.266000Z",
"spacegroup": 62
},
{
"id": "mp-20911",
"created_at": "2022-09-04T14:42:15.820293Z",
"structure_string": "La1 In5 Ir1\n1.0\n4.744975 0.000000 0.000000\n0.000000 4.744975 0.000000\n0.000000 0.000000 7.681477\nLa In Ir\n1 5 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.693805 In\n0.000000 0.500000 0.693805 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.306195 In\n0.500000 0.000000 0.306195 In\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 7,
"nelements": 3,
"elements": [
"La",
"In",
"Ir"
],
"chemical_system": "In-Ir-La",
"density": 8.691345888455912,
"density_atomic": 0.04047486867536366,
"volume": 172.9468242663077,
"volume_molar": 14.87871599609555,
"formula_full": "La1 In5 Ir1",
"formula_reduced": "LaIn5Ir",
"formula_anonymous": "ABC5",
"energy": -30.36250968,
"energy_per_atom": -4.337501382857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.36250968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.128000Z",
"spacegroup": 123
},
{
"id": "mp-1103317",
"created_at": "2022-09-04T14:42:10.214475Z",
"structure_string": "Sb4 Rh4 S4\n1.0\n6.101506 0.000000 0.000000\n0.000000 6.101506 0.000000\n0.000000 0.000000 6.101506\nSb Rh S\n4 4 4\ndirect\n0.878678 0.378678 0.121322 Sb\n0.378678 0.121322 0.878678 Sb\n0.121322 0.878678 0.378678 Sb\n0.621322 0.621322 0.621322 Sb\n0.512732 0.012732 0.487268 Rh\n0.012732 0.487268 0.512732 Rh\n0.487268 0.512732 0.012732 Rh\n0.987268 0.987268 0.987268 Rh\n0.117652 0.617652 0.882348 S\n0.617652 0.882348 0.117652 S\n0.882348 0.117652 0.617652 S\n0.382348 0.382348 0.382348 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Rh",
"S"
],
"chemical_system": "Rh-S-Sb",
"density": 7.507155770305316,
"density_atomic": 0.05282872362845259,
"volume": 227.14915628847444,
"volume_molar": 11.39936827237027,
"formula_full": "Sb4 Rh4 S4",
"formula_reduced": "SbRhS",
"formula_anonymous": "ABC",
"energy": -72.10060735,
"energy_per_atom": -6.008383945833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.32060735,
"band_gap": 0.9985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.663000Z",
"spacegroup": 198
},
{
"id": "mp-28893",
"created_at": "2022-09-04T14:42:14.760216Z",
"structure_string": "Re8 B8\n1.0\n-5.110677 5.110677 2.125892\n5.110677 -5.110677 2.125892\n5.110677 5.110677 -2.125892\nRe B\n8 8\ndirect\n0.126579 0.494058 0.632521 Re\n0.861537 0.494058 0.367479 Re\n0.744058 0.611537 0.867479 Re\n0.744058 0.876579 0.132521 Re\n0.388463 0.255942 0.132521 Re\n0.505942 0.873421 0.367479 Re\n0.505942 0.138463 0.632521 Re\n0.123421 0.255942 0.867479 Re\n0.669672 0.991687 0.677985 B\n0.313702 0.991687 0.322015 B\n0.241687 0.063702 0.822015 B\n0.241687 0.419672 0.177985 B\n0.936298 0.758313 0.177985 B\n0.008313 0.330328 0.322015 B\n0.008313 0.686298 0.677985 B\n0.580328 0.758313 0.822015 B\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Re",
"B"
],
"chemical_system": "B-Re",
"density": 11.783842620520963,
"density_atomic": 0.07203804624855407,
"volume": 222.10485754700971,
"volume_molar": 8.359666972674006,
"formula_full": "Re8 B8",
"formula_reduced": "ReB",
"formula_anonymous": "AB",
"energy": -152.78671802,
"energy_per_atom": -9.54916987625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.78671802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.739000Z",
"spacegroup": 141
},
{
"id": "mp-1084809",
"created_at": "2022-09-04T14:42:15.325940Z",
"structure_string": "Pr3 Cd3 Cu3\n1.0\n3.832100 -6.637392 0.000000\n3.832100 6.637392 0.000000\n0.000000 0.000000 4.057725\nPr Cd Cu\n3 3 3\ndirect\n0.412327 0.000000 0.500000 Pr\n0.000000 0.412327 0.500000 Pr\n0.587673 0.587673 0.500000 Pr\n0.752929 0.000000 0.000000 Cd\n0.000000 0.752929 0.000000 Cd\n0.247071 0.247071 0.000000 Cd\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Pr",
"density": 7.647108212843674,
"density_atomic": 0.04360091485176199,
"volume": 206.41768711961544,
"volume_molar": 13.811959635421813,
"formula_full": "Pr3 Cd3 Cu3",
"formula_reduced": "PrCdCu",
"formula_anonymous": "ABC",
"energy": -31.71882311,
"energy_per_atom": -3.524313678888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.71882311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.997000Z",
"spacegroup": 189
},
{
"id": "mp-24824",
"created_at": "2022-09-04T14:42:14.811908Z",
"structure_string": "Mn4 H64 C16 Br16 N8\n1.0\n11.950732 0.000000 0.000000\n0.000000 8.304391 0.000000\n0.000000 6.852862 15.398121\nMn H C Br N\n4 64 16 16 8\ndirect\n0.793994 0.258979 0.952860 Mn\n0.206006 0.741021 0.047140 Mn\n0.293994 0.741021 0.547140 Mn\n0.706006 0.258979 0.452860 Mn\n0.471908 0.238024 0.891849 H\n0.971908 0.761976 0.608151 H\n0.528092 0.761976 0.108151 H\n0.028092 0.238024 0.391849 H\n0.478685 0.389229 0.943137 H\n0.978685 0.610771 0.556863 H\n0.521315 0.610771 0.056863 H\n0.021315 0.389229 0.443137 H\n0.449441 0.160449 0.006685 H\n0.949441 0.839551 0.493315 H\n0.550559 0.839551 0.993315 H\n0.050559 0.160449 0.506685 H\n0.324299 0.575002 0.844673 H\n0.824299 0.424998 0.655327 H\n0.675701 0.424998 0.155327 H\n0.175701 0.575002 0.344673 H\n0.318496 0.426099 0.791596 H\n0.818496 0.573901 0.708404 H\n0.681504 0.573901 0.208404 H\n0.181504 0.426099 0.291596 H\n0.195363 0.467901 0.840908 H\n0.695363 0.532099 0.659092 H\n0.921104 0.815634 0.767107 H\n0.304637 0.467901 0.340908 H\n0.466426 0.960919 0.380346 H\n0.966426 0.039081 0.119654 H\n0.533574 0.039081 0.619654 H\n0.804637 0.532099 0.159092 H\n0.599644 0.995412 0.348697 H\n0.099644 0.004588 0.151303 H\n0.400356 0.004588 0.651303 H\n0.900356 0.995412 0.848697 H\n0.283721 0.331049 0.980669 H\n0.783721 0.668951 0.519331 H\n0.716279 0.668951 0.019331 H\n0.216279 0.331049 0.480669 H\n0.488556 0.245261 0.265720 H\n0.988556 0.754739 0.234280 H\n0.511444 0.754739 0.734280 H\n0.011444 0.245261 0.765720 H\n0.545591 0.142907 0.198387 H\n0.045591 0.857093 0.301613 H\n0.454409 0.857093 0.801613 H\n0.954409 0.142907 0.698387 H\n0.401567 0.108743 0.231905 H\n0.901567 0.891257 0.268095 H\n0.598433 0.891257 0.768095 H\n0.098433 0.108743 0.731905 H\n0.277107 0.189951 0.931259 H\n0.777107 0.810049 0.568741 H\n0.722893 0.810049 0.068741 H\n0.222893 0.189951 0.431259 H\n0.542796 0.696242 0.379334 H\n0.042796 0.303758 0.120666 H\n0.457204 0.303758 0.620666 H\n0.957204 0.696242 0.879334 H\n0.434174 0.783671 0.298997 H\n0.934174 0.216329 0.201003 H\n0.565826 0.216329 0.701003 H\n0.065826 0.783671 0.798997 H\n0.578896 0.815634 0.267107 H\n0.078896 0.184366 0.232893 H\n0.421104 0.184366 0.732893 H\n0.033574 0.960919 0.880346 H\n0.562478 0.729004 0.056385 C\n0.937522 0.729004 0.556385 C\n0.437522 0.270996 0.943615 C\n0.062478 0.270996 0.443615 C\n0.981246 0.804223 0.818170 C\n0.481246 0.195777 0.681830 C\n0.018754 0.195777 0.181830 C\n0.518754 0.804223 0.318170 C\n0.013601 0.129127 0.750457 C\n0.513601 0.870873 0.749543 C\n0.986399 0.870873 0.249543 C\n0.486399 0.129127 0.250457 C\n0.213462 0.454159 0.345577 C\n0.286538 0.454159 0.845577 C\n0.786538 0.545841 0.654423 C\n0.713462 0.545841 0.154423 C\n0.791669 0.556488 0.409858 Br\n0.291669 0.443512 0.090142 Br\n0.208331 0.443512 0.590142 Br\n0.708331 0.556488 0.909858 Br\n0.001523 0.276561 0.940435 Br\n0.501523 0.723439 0.559565 Br\n0.998477 0.723439 0.059565 Br\n0.498477 0.276561 0.440435 Br\n0.722261 0.104870 0.862024 Br\n0.222261 0.895130 0.637976 Br\n0.277739 0.895130 0.137976 Br\n0.777739 0.104870 0.362024 Br\n0.761803 0.062196 0.606746 Br\n0.238197 0.937804 0.393254 Br\n0.738197 0.062196 0.106746 Br\n0.261803 0.937804 0.893254 Br\n0.980163 0.972770 0.829846 N\n0.480163 0.027230 0.670154 N\n0.019837 0.027230 0.170154 N\n0.519837 0.972770 0.329846 N\n0.684921 0.695346 0.070722 N\n0.815079 0.695346 0.570722 N\n0.315079 0.304654 0.929278 N\n0.184921 0.304654 0.429278 N\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Mn-N",
"density": 2.0286707150596226,
"density_atomic": 0.0706730331951136,
"volume": 1528.1642108360395,
"volume_molar": 8.521129613008284,
"formula_full": "Mn4 H64 C16 Br16 N8",
"formula_reduced": "MnH16C4(Br2N)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -545.60001976,
"energy_per_atom": -5.051852034814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.16801976,
"band_gap": 2.4529,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.0874899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 14
},
{
"id": "mp-17697",
"created_at": "2022-09-04T14:42:09.178185Z",
"structure_string": "K4 Sm4 F16\n1.0\n3.721329 0.000000 0.000000\n0.000000 6.234989 0.000000\n0.000000 0.000000 15.729071\nK Sm F\n4 4 16\ndirect\n0.750000 0.722284 0.797906 K\n0.250000 0.277716 0.202094 K\n0.750000 0.222284 0.702094 K\n0.250000 0.777716 0.297906 K\n0.250000 0.748656 0.559855 Sm\n0.750000 0.251344 0.440145 Sm\n0.250000 0.248656 0.940145 Sm\n0.750000 0.751344 0.059855 Sm\n0.250000 0.908099 0.690379 F\n0.750000 0.091901 0.309621 F\n0.250000 0.408099 0.809621 F\n0.750000 0.591901 0.190379 F\n0.750000 0.605745 0.632636 F\n0.250000 0.394255 0.367364 F\n0.750000 0.105745 0.867364 F\n0.250000 0.894255 0.132636 F\n0.750000 0.633721 0.464169 F\n0.250000 0.366279 0.535831 F\n0.750000 0.133721 0.035831 F\n0.250000 0.866279 0.964169 F\n0.250000 0.495152 0.057245 F\n0.750000 0.504848 0.942755 F\n0.250000 0.995152 0.442755 F\n0.750000 0.004848 0.557245 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Sm",
"F"
],
"chemical_system": "F-K-Sm",
"density": 4.831234479957292,
"density_atomic": 0.06576190870738213,
"volume": 364.9529107616347,
"volume_molar": 9.157490830742846,
"formula_full": "K4 Sm4 F16",
"formula_reduced": "KSmF4",
"formula_anonymous": "ABC4",
"energy": -149.74665689,
"energy_per_atom": -6.2394440370833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.35465689,
"band_gap": 6.9859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.810000Z",
"spacegroup": 62
}
]
}