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=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=111",
"results": [
{
"id": "mp-1197238",
"created_at": "2022-09-04T14:45:17.528715Z",
"structure_string": "Pr4 C8 Cl4 O28\n1.0\n14.111721 0.000000 0.000000\n0.000000 6.075566 0.000000\n0.000000 3.409810 8.957062\nPr C Cl O\n4 8 4 28\ndirect\n0.613456 0.327255 0.156132 Pr\n0.886544 0.327255 0.656132 Pr\n0.386544 0.672745 0.843868 Pr\n0.113456 0.672745 0.343868 Pr\n0.532410 0.896547 0.046390 C\n0.967590 0.896547 0.546390 C\n0.467590 0.103453 0.953610 C\n0.032410 0.103453 0.453610 C\n0.584186 0.794616 0.556698 C\n0.915814 0.794616 0.056698 C\n0.415814 0.205384 0.443302 C\n0.084186 0.205384 0.943302 C\n0.801934 0.178400 0.156925 Cl\n0.698066 0.178400 0.656925 Cl\n0.198066 0.821600 0.843075 Cl\n0.301934 0.821600 0.343075 Cl\n0.522651 0.703891 0.020808 O\n0.977349 0.703891 0.520808 O\n0.477349 0.296109 0.979192 O\n0.022651 0.296109 0.479192 O\n0.604942 0.924345 0.437257 O\n0.895058 0.924345 0.937257 O\n0.395058 0.075655 0.562743 O\n0.104942 0.075655 0.062743 O\n0.588178 0.929501 0.138165 O\n0.911822 0.929501 0.638165 O\n0.411822 0.070499 0.861835 O\n0.088178 0.070499 0.361835 O\n0.444058 0.326619 0.325303 O\n0.055942 0.326619 0.825303 O\n0.555942 0.673381 0.674697 O\n0.944058 0.673381 0.174697 O\n0.711077 0.392189 0.934113 O\n0.788923 0.392189 0.434113 O\n0.288923 0.607811 0.065887 O\n0.211077 0.607811 0.565887 O\n0.741504 0.592186 0.089149 O\n0.758496 0.592186 0.589149 O\n0.258496 0.407814 0.910851 O\n0.241504 0.407814 0.410851 O\n0.655141 0.463269 0.351968 O\n0.844859 0.463269 0.851968 O\n0.344859 0.536731 0.648032 O\n0.155141 0.536731 0.148032 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Pr",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pr",
"density": 2.7018237521574258,
"density_atomic": 0.05729548124109575,
"volume": 767.9488686874065,
"volume_molar": 10.51067314481436,
"formula_full": "Pr4 C8 Cl4 O28",
"formula_reduced": "PrC2ClO7",
"formula_anonymous": "ABC2D7",
"energy": -296.90703745,
"energy_per_atom": -6.747887214772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.67103745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9926105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.918000Z",
"spacegroup": 14
},
{
"id": "mp-759070",
"created_at": "2022-09-04T14:45:17.529292Z",
"structure_string": "Li8 Fe6 P6 O24 F2\n1.0\n8.449884 0.000000 0.000000\n0.000000 8.449884 0.000000\n0.000000 0.000000 8.449884\nLi Fe P O F\n8 6 6 24 2\ndirect\n0.143130 0.143130 0.143130 Li\n0.143130 0.856870 0.856870 Li\n0.356870 0.356870 0.643130 Li\n0.356870 0.643130 0.356870 Li\n0.643130 0.356870 0.356870 Li\n0.643130 0.643130 0.643130 Li\n0.856870 0.143130 0.856870 Li\n0.856870 0.856870 0.143130 Li\n0.000000 0.500000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.250000 0.000000 0.500000 Fe\n0.500000 0.250000 0.000000 Fe\n0.500000 0.750000 0.000000 Fe\n0.750000 0.000000 0.500000 Fe\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.250000 0.500000 0.000000 P\n0.500000 0.000000 0.250000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.115751 0.352899 0.599738 O\n0.115751 0.647101 0.400262 O\n0.099738 0.147101 0.384249 O\n0.099738 0.852899 0.615751 O\n0.147101 0.384249 0.099738 O\n0.147101 0.615751 0.900262 O\n0.352899 0.400262 0.884249 O\n0.352899 0.599738 0.115751 O\n0.400262 0.115751 0.647101 O\n0.400262 0.884249 0.352899 O\n0.384249 0.099738 0.147101 O\n0.384249 0.900262 0.852899 O\n0.615751 0.099738 0.852899 O\n0.615751 0.900262 0.147101 O\n0.599738 0.115751 0.352899 O\n0.599738 0.884249 0.647101 O\n0.647101 0.400262 0.115751 O\n0.647101 0.599738 0.884249 O\n0.852899 0.384249 0.900262 O\n0.852899 0.615751 0.099738 O\n0.900262 0.147101 0.615751 O\n0.900262 0.852899 0.384249 O\n0.884249 0.352899 0.400262 O\n0.884249 0.647101 0.599738 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P",
"density": 2.7479664372041452,
"density_atomic": 0.07624398560603325,
"volume": 603.3262772711082,
"volume_molar": 7.89851253463783,
"formula_full": "Li8 Fe6 P6 O24 F2",
"formula_reduced": "Li4Fe3P3O12F",
"formula_anonymous": "AB3C3D4E12",
"energy": -335.36429812999995,
"energy_per_atom": -7.29052822021739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.41629813,
"band_gap": 3.3844,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9985491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.188000Z",
"spacegroup": 218
},
{
"id": "mp-1194509",
"created_at": "2022-09-04T14:45:17.529688Z",
"structure_string": "K4 Sb2 H10 O12\n1.0\n5.241181 0.054213 1.206754\n0.419120 6.639249 0.654888\n0.167149 0.071784 9.242753\nK Sb H O\n4 2 10 12\ndirect\n0.772132 0.195645 0.932441 K\n0.227868 0.804355 0.067559 K\n0.672632 0.726822 0.424513 K\n0.327368 0.273178 0.575487 K\n0.958596 0.735056 0.726582 Sb\n0.041404 0.264944 0.273418 Sb\n0.353680 0.924288 0.735650 H\n0.646320 0.075712 0.264350 H\n0.791494 0.440860 0.623308 H\n0.208506 0.559140 0.376692 H\n0.365359 0.537836 0.785729 H\n0.634641 0.462164 0.214271 H\n0.789995 0.656929 0.006208 H\n0.210005 0.343071 0.993792 H\n0.784890 0.064007 0.592669 H\n0.215110 0.935993 0.407331 H\n0.155997 0.712269 0.522566 O\n0.844003 0.287731 0.477434 O\n0.734840 0.761984 0.934425 O\n0.265160 0.238016 0.065575 O\n0.165308 0.951481 0.772356 O\n0.834692 0.048519 0.227644 O\n0.720806 0.517227 0.714400 O\n0.279194 0.482773 0.285600 O\n0.702252 0.955703 0.669440 O\n0.297748 0.044297 0.330560 O\n0.179648 0.515595 0.823783 O\n0.820352 0.484405 0.176217 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Sb",
"H",
"O"
],
"chemical_system": "H-K-O-Sb",
"density": 3.1250692301652787,
"density_atomic": 0.08753517780805088,
"volume": 319.87140143130836,
"volume_molar": 6.87968073042073,
"formula_full": "K4 Sb2 H10 O12",
"formula_reduced": "K2SbH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -151.91959572,
"energy_per_atom": -5.425699847142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.67559572,
"band_gap": 3.1185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005779,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.007000Z",
"spacegroup": 2
},
{
"id": "mp-573196",
"created_at": "2022-09-04T14:45:17.534685Z",
"structure_string": "Cs6 Li4 Ga2 Mo8 O32\n1.0\n-6.258734 6.258734 6.230887\n6.258734 -6.258734 6.230887\n6.258734 6.258734 -6.230887\nCs Li Ga Mo O\n6 4 2 8 32\ndirect\n0.125000 0.515438 0.890438 Cs\n0.625000 0.234562 0.109562 Cs\n0.484562 0.375000 0.609562 Cs\n0.765438 0.875000 0.390438 Cs\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.625000 0.750655 0.625655 Li\n0.249345 0.875000 0.874345 Li\n0.125000 0.999345 0.374345 Li\n0.000655 0.375000 0.125655 Li\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.681419 0.125942 0.747157 Mo\n0.065738 0.318581 0.444523 Mo\n0.871215 0.624058 0.055477 Mo\n0.378785 0.934262 0.252843 Mo\n0.874058 0.621215 0.555477 Mo\n0.568581 0.815738 0.944523 Mo\n0.184262 0.128785 0.752843 Mo\n0.375942 0.431419 0.247157 Mo\n0.429352 0.865780 0.877655 O\n0.248157 0.054832 0.869301 O\n0.328712 0.331174 0.829359 O\n0.748185 0.418826 0.497538 O\n0.018985 0.124102 0.748728 O\n0.374102 0.768985 0.248728 O\n0.231015 0.479743 0.605118 O\n0.500647 0.671288 0.002462 O\n0.304832 0.998157 0.369301 O\n0.261875 0.884220 0.063572 O\n0.945168 0.814469 0.193325 O\n0.820648 0.198303 0.936428 O\n0.874626 0.625898 0.394882 O\n0.801697 0.738125 0.622345 O\n0.749353 0.251815 0.670641 O\n0.875898 0.624626 0.894882 O\n0.134220 0.011875 0.563572 O\n0.621144 0.751843 0.806675 O\n0.375374 0.270257 0.251272 O\n0.448303 0.570648 0.436428 O\n0.628856 0.935531 0.630699 O\n0.581174 0.078712 0.329359 O\n0.115780 0.179352 0.377655 O\n0.064469 0.695168 0.693325 O\n0.520257 0.125374 0.751272 O\n0.668826 0.498185 0.997538 O\n0.988125 0.551697 0.122345 O\n0.001843 0.371144 0.306675 O\n0.921288 0.250647 0.502462 O\n0.501815 0.499353 0.170641 O\n0.185531 0.378856 0.130699 O\n0.729743 0.981015 0.105118 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Ga",
"Mo",
"O"
],
"chemical_system": "Cs-Ga-Li-Mo-O",
"density": 3.8169534974936514,
"density_atomic": 0.05326237019280498,
"volume": 976.2990233398306,
"volume_molar": 11.306557966159588,
"formula_full": "Cs6 Li4 Ga2 Mo8 O32",
"formula_reduced": "Cs3Li2Ga(MoO4)4",
"formula_anonymous": "AB2C3D4E16",
"energy": -378.58209768,
"energy_per_atom": -7.280424955384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.98209768,
"band_gap": 4.0242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0228473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.414000Z",
"spacegroup": 122
},
{
"id": "mp-1111326",
"created_at": "2022-09-04T14:45:17.562477Z",
"structure_string": "Na2 In1 Ag1 F6\n1.0\n0.000000 4.466483 4.466483\n4.466483 0.000000 4.466483\n4.466483 4.466483 0.000000\nNa In Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.765780 0.234220 0.234220 F\n0.234220 0.234220 0.765780 F\n0.234220 0.765780 0.765780 F\n0.234220 0.765780 0.234220 F\n0.765780 0.234220 0.765780 F\n0.765780 0.765780 0.234220 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"In",
"Ag",
"F"
],
"chemical_system": "Ag-F-In-Na",
"density": 3.5655846564407963,
"density_atomic": 0.05611422229789531,
"volume": 178.20794070552543,
"volume_molar": 10.73193303478408,
"formula_full": "Na2 In1 Ag1 F6",
"formula_reduced": "Na2InAgF6",
"formula_anonymous": "ABC2D6",
"energy": -43.914284820000006,
"energy_per_atom": -4.391428482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.14228482,
"band_gap": 1.0817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.717000Z",
"spacegroup": 225
},
{
"id": "mp-1312206",
"created_at": "2022-09-04T14:45:17.771077Z",
"structure_string": "V4 Fe2 O12\n1.0\n-1.496776 1.306585 5.591830\n6.934715 0.023683 -0.092260\n-0.687719 6.796296 0.072028\nV Fe O\n4 2 12\ndirect\n0.742139 0.614825 0.208795 V\n0.243456 0.790889 0.386590 V\n0.756639 0.209189 0.613490 V\n0.257875 0.385150 0.791096 V\n0.246477 0.910102 0.913657 Fe\n0.753685 0.090055 0.086461 Fe\n0.646650 0.043356 0.807130 O\n0.141130 0.195836 0.960095 O\n0.858464 0.803890 0.039588 O\n0.353766 0.956569 0.192717 O\n0.770819 0.092189 0.384164 O\n0.721774 0.388645 0.093809 O\n0.277978 0.611113 0.906505 O\n0.228796 0.907880 0.615904 O\n0.553528 0.367277 0.648560 O\n0.052000 0.351088 0.628693 O\n0.948220 0.649090 0.371004 O\n0.446605 0.632857 0.351741 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 3.2146400155634094,
"density_atomic": 0.06866944293031081,
"volume": 262.1253243348326,
"volume_molar": 8.76975333280564,
"formula_full": "V4 Fe2 O12",
"formula_reduced": "V2FeO6",
"formula_anonymous": "AB2C6",
"energy": -152.19554201000005,
"energy_per_atom": -8.455307889444448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.63954201,
"band_gap": 1.923,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 2
},
{
"id": "mp-1199891",
"created_at": "2022-09-04T14:45:17.554944Z",
"structure_string": "K8 P4 H16 S12 O8\n1.0\n11.436244 0.000000 0.000000\n0.000000 8.093715 0.000000\n0.000000 7.435303 9.068083\nK P H S O\n8 4 16 12 8\ndirect\n0.274129 0.987753 0.407010 K\n0.225871 0.987753 0.907010 K\n0.725871 0.012247 0.592990 K\n0.774129 0.012247 0.092990 K\n0.342366 0.480256 0.967981 K\n0.157634 0.480256 0.467981 K\n0.657634 0.519744 0.032019 K\n0.842366 0.519744 0.532019 K\n0.033202 0.354217 0.114603 P\n0.466798 0.354217 0.614603 P\n0.966798 0.645783 0.885397 P\n0.533202 0.645783 0.385397 P\n0.512838 0.150198 0.289184 H\n0.987162 0.150198 0.789184 H\n0.487162 0.849802 0.710816 H\n0.012838 0.849802 0.210816 H\n0.530578 0.658184 0.719866 H\n0.969422 0.658184 0.219866 H\n0.469422 0.341816 0.280134 H\n0.030578 0.341816 0.780134 H\n0.050115 0.764246 0.575654 H\n0.449885 0.764246 0.075654 H\n0.949885 0.235754 0.424346 H\n0.550115 0.235754 0.924346 H\n0.001144 0.893604 0.414018 H\n0.498856 0.893604 0.914018 H\n0.998856 0.106396 0.585982 H\n0.501144 0.106396 0.085982 H\n0.857101 0.527710 0.816452 S\n0.642899 0.527710 0.316452 S\n0.142899 0.472290 0.183548 S\n0.357101 0.472290 0.683548 S\n0.118806 0.160565 0.087042 S\n0.381194 0.160565 0.587042 S\n0.881194 0.839435 0.912958 S\n0.618806 0.839435 0.412958 S\n0.888777 0.206333 0.245632 S\n0.611223 0.206333 0.745632 S\n0.111223 0.793667 0.754368 S\n0.388777 0.793667 0.254368 S\n0.457530 0.272501 0.236468 O\n0.042470 0.272501 0.736468 O\n0.542470 0.727499 0.763532 O\n0.957530 0.727499 0.263532 O\n0.051667 0.771159 0.488497 O\n0.448333 0.771159 0.988497 O\n0.948333 0.228841 0.511503 O\n0.551667 0.228841 0.011503 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-P-S",
"density": 1.9102588080689518,
"density_atomic": 0.057186620248853424,
"volume": 839.3571746524466,
"volume_molar": 10.53068136181862,
"formula_full": "K8 P4 H16 S12 O8",
"formula_reduced": "K2PH4S3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -232.59727941,
"energy_per_atom": -4.845776654375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.06527941,
"band_gap": 2.8749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.157000Z",
"spacegroup": 14
},
{
"id": "mp-753491",
"created_at": "2022-09-04T14:45:17.570668Z",
"structure_string": "Fe6 O4 F4\n1.0\n-2.630009 0.000766 5.032116\n5.940251 -0.000003 0.114838\n-0.000019 5.855848 0.000885\nFe O F\n6 4 4\ndirect\n0.000025 0.000049 0.999987 Fe\n0.720591 0.352662 0.059088 Fe\n0.279403 0.647342 0.940928 Fe\n0.499976 0.999918 0.500025 Fe\n0.779303 0.647167 0.559040 Fe\n0.220697 0.352838 0.440956 Fe\n0.570354 0.332051 0.369146 O\n0.929605 0.667922 0.869143 O\n0.070396 0.332083 0.130851 O\n0.429647 0.667957 0.630848 O\n0.913646 0.143243 0.656821 F\n0.413641 0.143180 0.843161 F\n0.586360 0.856826 0.156833 F\n0.086354 0.856762 0.343174 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.461566942162001,
"density_atomic": 0.0791802335987435,
"volume": 176.81180471059085,
"volume_molar": 7.605611257120066,
"formula_full": "Fe6 O4 F4",
"formula_reduced": "Fe3(OF)2",
"formula_anonymous": "A2B2C3",
"energy": -105.05358153,
"energy_per_atom": -7.503827252142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.92158153,
"band_gap": 1.4501000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.079000Z",
"spacegroup": 14
},
{
"id": "mp-697645",
"created_at": "2022-09-04T14:45:17.577121Z",
"structure_string": "H26 Se4 N6 O16\n1.0\n3.099222 5.304246 0.000000\n-3.099222 5.304246 0.000000\n0.000000 4.162441 15.531065\nH Se N O\n26 4 6 16\ndirect\n0.747971 0.223378 0.247660 H\n0.223378 0.747971 0.747660 H\n0.748692 0.400226 0.699810 H\n0.400226 0.748692 0.199810 H\n0.862445 0.259944 0.796126 H\n0.259944 0.862445 0.296126 H\n0.865329 0.083991 0.726336 H\n0.083991 0.865329 0.226336 H\n0.594651 0.276548 0.780971 H\n0.276548 0.594651 0.280971 H\n0.195495 0.773726 0.559602 H\n0.773726 0.195495 0.059602 H\n0.208868 0.619358 0.481649 H\n0.619358 0.208868 0.981649 H\n0.998820 0.640566 0.571209 H\n0.640566 0.998820 0.071209 H\n0.313951 0.451074 0.575159 H\n0.451074 0.313951 0.075159 H\n0.826172 0.212898 0.466998 H\n0.212898 0.826172 0.966998 H\n0.027198 0.341810 0.430951 H\n0.341810 0.027198 0.930951 H\n0.774668 0.473855 0.506427 H\n0.473855 0.774668 0.006427 H\n0.729396 0.495521 0.405230 H\n0.495521 0.729396 0.905230 H\n0.554367 0.057759 0.366095 Se\n0.057759 0.554367 0.866095 Se\n0.467321 0.922064 0.634251 Se\n0.922064 0.467321 0.134251 Se\n0.770221 0.253649 0.750510 N\n0.253649 0.770221 0.250510 N\n0.179559 0.621414 0.546815 N\n0.621414 0.179559 0.046815 N\n0.839691 0.378935 0.452960 N\n0.378935 0.839691 0.952960 N\n0.438346 0.857320 0.378792 O\n0.857320 0.438346 0.878792 O\n0.660064 0.098099 0.255742 O\n0.098099 0.660064 0.755742 O\n0.803763 0.950266 0.415881 O\n0.950266 0.803763 0.915881 O\n0.326638 0.342317 0.388639 O\n0.342317 0.326638 0.888639 O\n0.565015 0.138132 0.619667 O\n0.138132 0.565015 0.119667 O\n0.370982 0.863071 0.740710 O\n0.863071 0.370982 0.240710 O\n0.703968 0.642227 0.605333 O\n0.642227 0.703968 0.105333 O\n0.223546 0.018115 0.581476 O\n0.018115 0.223546 0.081476 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.218068485163414,
"density_atomic": 0.1018346949715074,
"volume": 510.6314700952285,
"volume_molar": 5.913643441152303,
"formula_full": "H26 Se4 N6 O16",
"formula_reduced": "H13Se2N3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -278.65621846,
"energy_per_atom": -5.358773431923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.49821846,
"band_gap": 3.5147,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.777000Z",
"spacegroup": 9
},
{
"id": "mp-1219271",
"created_at": "2022-09-04T14:45:17.587129Z",
"structure_string": "Sm2 Fe15 Co2\n1.0\n4.254374 4.837793 0.000000\n-4.254374 4.837793 0.000000\n0.000000 1.127306 6.324824\nSm Fe Co\n2 15 2\ndirect\n0.341344 0.341344 0.342281 Sm\n0.658796 0.658796 0.658373 Sm\n0.998950 0.705688 0.293462 Fe\n0.710700 0.290406 0.999988 Fe\n0.292315 0.001057 0.706809 Fe\n0.290406 0.710700 0.999988 Fe\n0.705688 0.998950 0.293462 Fe\n0.001057 0.292315 0.706809 Fe\n0.498972 0.001411 0.000087 Fe\n0.999595 0.999595 0.500363 Fe\n0.001411 0.498972 0.000087 Fe\n0.095589 0.095589 0.096488 Fe\n0.903617 0.903617 0.905255 Fe\n0.658137 0.658137 0.153965 Fe\n0.341280 0.841242 0.342301 Fe\n0.841242 0.341280 0.342301 Fe\n0.343665 0.343665 0.838982 Fe\n0.661065 0.156171 0.659498 Co\n0.156171 0.661065 0.659498 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Sm",
"density": 8.012494077879564,
"density_atomic": 0.072978042941709,
"volume": 260.35228178393595,
"volume_molar": 8.251989937316033,
"formula_full": "Sm2 Fe15 Co2",
"formula_reduced": "Sm2Fe15Co2",
"formula_anonymous": "A2B2C15",
"energy": -150.78922659,
"energy_per_atom": -7.936275083684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.78922659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.156977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.438000Z",
"spacegroup": 8
},
{
"id": "mp-1233784",
"created_at": "2022-09-04T14:45:17.589221Z",
"structure_string": "Mg1 Co5 Sb1 O8\n1.0\n5.280997 -0.165363 3.030597\n1.601815 5.302738 3.033644\n-0.000448 0.003130 6.062021\nMg Co Sb O\n1 5 1 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.089617 0.034493 0.187957 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.910383 0.965507 0.812043 Co\n0.000000 0.500000 0.500000 Sb\n0.211097 0.274915 0.266319 O\n0.277834 0.689518 0.266084 O\n0.211174 0.275168 0.748020 O\n0.719533 0.267962 0.256345 O\n0.280467 0.732038 0.743655 O\n0.722166 0.310482 0.733916 O\n0.788826 0.724832 0.251980 O\n0.788903 0.725085 0.733681 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Mg-O-Sb",
"density": 5.511882708038138,
"density_atomic": 0.08754652500006675,
"volume": 171.3374688485758,
"volume_molar": 6.8787890324549235,
"formula_full": "Mg1 Co5 Sb1 O8",
"formula_reduced": "MgCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -101.93292694,
"energy_per_atom": -6.795528462666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.24692694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0471389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.564000Z",
"spacegroup": 12
},
{
"id": "mp-1221638",
"created_at": "2022-09-04T14:45:17.594911Z",
"structure_string": "Mn1 Cr3 Te4\n1.0\n4.145371 0.000000 0.000000\n0.000000 6.172835 0.000000\n0.000000 0.000580 7.178466\nMn Cr Te\n1 3 4\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.754663 0.168137 Te\n0.000000 0.751193 0.665167 Te\n0.000000 0.248807 0.334833 Te\n0.500000 0.245337 0.831863 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"Te"
],
"chemical_system": "Cr-Mn-Te",
"density": 6.520804362253473,
"density_atomic": 0.04355221685572351,
"volume": 183.68754974062043,
"volume_molar": 13.827403504968972,
"formula_full": "Mn1 Cr3 Te4",
"formula_reduced": "MnCr3Te4",
"formula_anonymous": "AB3C4",
"energy": -52.77524649,
"energy_per_atom": -6.59690581125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.08724649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.1802685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.620000Z",
"spacegroup": 10
}
]
}