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_gap_direct&page=12136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12134",
"results": [
{
"id": "mp-1200809",
"created_at": "2022-09-04T14:41:54.943401Z",
"structure_string": "Pr10 Sn20 Ir8\n1.0\n14.192696 0.000000 0.000000\n0.000000 14.192696 0.000000\n0.000000 0.000000 4.702576\nPr Sn Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.676474 0.176474 0.500000 Pr\n0.323526 0.823526 0.500000 Pr\n0.176474 0.323526 0.500000 Pr\n0.823526 0.676474 0.500000 Pr\n0.887495 0.387495 0.500000 Pr\n0.112505 0.612505 0.500000 Pr\n0.387495 0.112505 0.500000 Pr\n0.612505 0.887495 0.500000 Pr\n0.569572 0.069572 0.000000 Sn\n0.430428 0.930428 0.000000 Sn\n0.069572 0.430428 0.000000 Sn\n0.930428 0.569572 0.000000 Sn\n0.655235 0.698167 0.000000 Sn\n0.344765 0.301833 0.000000 Sn\n0.155235 0.801833 0.000000 Sn\n0.844765 0.198167 0.000000 Sn\n0.301833 0.655235 0.000000 Sn\n0.698167 0.344765 0.000000 Sn\n0.198167 0.155235 0.000000 Sn\n0.801833 0.844765 0.000000 Sn\n0.663424 0.505542 0.500000 Sn\n0.336576 0.494458 0.500000 Sn\n0.163424 0.994458 0.500000 Sn\n0.836576 0.005542 0.500000 Sn\n0.494458 0.663424 0.500000 Sn\n0.505542 0.336576 0.500000 Sn\n0.005542 0.163424 0.500000 Sn\n0.994458 0.836576 0.500000 Sn\n0.746138 0.527334 0.000000 Ir\n0.253862 0.472666 0.000000 Ir\n0.246138 0.972666 0.000000 Ir\n0.753862 0.027334 0.000000 Ir\n0.472666 0.746138 0.000000 Ir\n0.527334 0.253862 0.000000 Ir\n0.027334 0.246138 0.000000 Ir\n0.972666 0.753862 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Ir"
],
"chemical_system": "Ir-Pr-Sn",
"density": 9.327768359723782,
"density_atomic": 0.04011603231935727,
"volume": 947.252203246027,
"volume_molar": 15.01180553465185,
"formula_full": "Pr10 Sn20 Ir8",
"formula_reduced": "Pr5(Sn5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -224.05887952,
"energy_per_atom": -5.896286303157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.05887952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.662000Z",
"spacegroup": 127
},
{
"id": "mp-646",
"created_at": "2022-09-04T14:41:54.957284Z",
"structure_string": "Pr1 Cd1\n1.0\n3.885332 0.000000 0.000000\n0.000000 3.885332 0.000000\n0.000000 0.000000 3.885332\nPr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.171860893736407,
"density_atomic": 0.03409930996248841,
"volume": 58.652213261797314,
"volume_molar": 17.66059420740411,
"formula_full": "Pr1 Cd1",
"formula_reduced": "PrCd",
"formula_anonymous": "AB",
"energy": -6.3384441,
"energy_per_atom": -3.16922205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.3384441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4201195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.246000Z",
"spacegroup": 221
},
{
"id": "mp-764299",
"created_at": "2022-09-04T14:41:54.986575Z",
"structure_string": "Li6 V3 Fe3 P12 O42\n1.0\n7.045627 0.000000 0.000000\n-0.021078 8.267855 0.000000\n-2.342036 -0.013019 13.894024\nLi V Fe P O\n6 3 3 12 42\ndirect\n0.387547 0.861337 0.058389 Li\n0.948188 0.361615 0.274472 Li\n0.717985 0.861005 0.392392 Li\n0.280325 0.360914 0.607771 Li\n0.052151 0.861935 0.725621 Li\n0.612769 0.360603 0.941311 Li\n0.990228 0.000150 0.262227 V\n0.676193 0.500131 0.404467 V\n0.010367 0.499870 0.738301 V\n0.339743 0.499941 0.072623 Fe\n0.327782 0.000111 0.594690 Fe\n0.660388 0.999706 0.927463 Fe\n0.610335 0.180500 0.133005 P\n0.985397 0.783647 0.071767 P\n0.348675 0.284160 0.261945 P\n0.721512 0.680382 0.199951 P\n0.318044 0.784246 0.404868 P\n0.055835 0.681420 0.533486 P\n0.945284 0.181010 0.466712 P\n0.681108 0.283947 0.594607 P\n0.277763 0.179527 0.799749 P\n0.651773 0.783926 0.737923 P\n0.014346 0.283495 0.928432 P\n0.390087 0.679783 0.867220 P\n0.160780 0.326248 0.016701 O\n0.160786 0.694538 0.046140 O\n0.049653 0.932894 0.133680 O\n0.579904 0.038792 0.061890 O\n0.573802 0.345063 0.083083 O\n0.527161 0.677930 0.133001 O\n0.285884 0.432662 0.199379 O\n0.446274 0.152786 0.198834 O\n0.887515 0.652260 0.134837 O\n0.174760 0.196946 0.288834 O\n0.168616 0.824886 0.317334 O\n0.805595 0.178270 0.200619 O\n0.758224 0.843274 0.251613 O\n0.753915 0.538660 0.271159 O\n0.497703 0.324731 0.349606 O\n0.491036 0.696755 0.378144 O\n0.219792 0.653050 0.468033 O\n0.381194 0.932832 0.467736 O\n0.139888 0.178306 0.533681 O\n0.912348 0.038796 0.395565 O\n0.908592 0.343523 0.415406 O\n0.092762 0.845609 0.583913 O\n0.087560 0.539528 0.604589 O\n0.860785 0.678174 0.466325 O\n0.616719 0.432854 0.532881 O\n0.778925 0.152638 0.531769 O\n0.506355 0.194857 0.621105 O\n0.504862 0.826320 0.649786 O\n0.246695 0.037735 0.728555 O\n0.241472 0.342593 0.748755 O\n0.195003 0.677891 0.799500 O\n0.829840 0.325172 0.682292 O\n0.825803 0.696327 0.711922 O\n0.111795 0.151918 0.865392 O\n0.553662 0.652482 0.801081 O\n0.715099 0.932460 0.800802 O\n0.472251 0.177870 0.867080 O\n0.426684 0.844636 0.917187 O\n0.420011 0.538375 0.938209 O\n0.950035 0.432405 0.866634 O\n0.838237 0.194231 0.953867 O\n0.838202 0.826106 0.983690 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.883968564353641,
"density_atomic": 0.0815461368605008,
"volume": 809.3577763579991,
"volume_molar": 7.384949173376471,
"formula_full": "Li6 V3 Fe3 P12 O42",
"formula_reduced": "Li2VFe(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -510.60126093,
"energy_per_atom": -7.736382741363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.87926093,
"band_gap": 1.8139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1267089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.594000Z",
"spacegroup": 1
},
{
"id": "mp-1224345",
"created_at": "2022-09-04T14:41:54.987298Z",
"structure_string": "Hf1 Mo2\n1.0\n0.000000 2.405472 6.782221\n1.617756 0.000000 6.782221\n1.617756 2.405472 0.000000\nHf Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.325507 0.325507 0.674493 Mo\n0.674493 0.674493 0.325507 Mo\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hf",
"Mo"
],
"chemical_system": "Hf-Mo",
"density": 11.651172732132201,
"density_atomic": 0.056833708645048,
"volume": 52.785575172233536,
"volume_molar": 10.596072126158388,
"formula_full": "Hf1 Mo2",
"formula_reduced": "HfMo2",
"formula_anonymous": "AB2",
"energy": -31.5425483,
"energy_per_atom": -10.514182766666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.5425483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.413000Z",
"spacegroup": 69
},
{
"id": "mp-1179847",
"created_at": "2022-09-04T14:41:55.013205Z",
"structure_string": "Pt4 N8 Cl8\n1.0\n5.209054 0.000000 0.000000\n0.000000 9.201537 0.000000\n0.000000 0.000000 9.425450\nPt N Cl\n4 8 8\ndirect\n0.500000 0.250853 0.502981 Pt\n0.000000 0.749147 0.002981 Pt\n0.000000 0.249588 0.509074 Pt\n0.500000 0.750412 0.009074 Pt\n0.500000 0.966604 0.980298 N\n0.500000 0.532130 0.999287 N\n0.000000 0.033396 0.480298 N\n0.000000 0.467870 0.499287 N\n0.500000 0.741001 0.798578 N\n0.500000 0.760162 0.206436 N\n0.000000 0.239838 0.706436 N\n0.000000 0.258999 0.298578 N\n0.500000 0.502007 0.508945 Cl\n0.500000 0.000107 0.489843 Cl\n0.000000 0.497993 0.008945 Cl\n0.000000 0.999893 0.989843 Cl\n0.500000 0.261178 0.257618 Cl\n0.500000 0.240311 0.748218 Cl\n0.000000 0.759689 0.248218 Cl\n0.000000 0.738822 0.757618 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pt",
"density": 4.322550853460254,
"density_atomic": 0.044269912679226746,
"volume": 451.7741009546833,
"volume_molar": 13.603236138357765,
"formula_full": "Pt4 N8 Cl8",
"formula_reduced": "Pt(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -81.81806621000001,
"energy_per_atom": -4.090903310500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.90606621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.008787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.002000Z",
"spacegroup": 31
},
{
"id": "mp-731978",
"created_at": "2022-09-04T14:41:55.014514Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n2.280053 -7.932818 0.000000\n2.280053 7.932818 0.000000\n0.000000 0.000000 11.340499\nK Hg Br O\n2 2 6 2\ndirect\n0.740532 0.259468 0.324096 K\n0.259468 0.740532 0.824096 K\n0.017065 0.982935 0.620833 Hg\n0.982935 0.017065 0.120833 Hg\n0.859376 0.140624 0.635843 Br\n0.140624 0.859376 0.135843 Br\n0.837805 0.162195 0.031887 Br\n0.162195 0.837805 0.531887 Br\n0.564960 0.435040 0.801380 Br\n0.435040 0.564960 0.301380 Br\n0.322696 0.677304 0.313659 O\n0.677304 0.322696 0.813659 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-K-O",
"density": 4.010515870147517,
"density_atomic": 0.029251399746816894,
"volume": 410.23677854273717,
"volume_molar": 20.587530210944255,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
"energy": -31.88512519,
"energy_per_atom": -2.6570937658333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.51112519,
"band_gap": 1.2074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.133000Z",
"spacegroup": 36
},
{
"id": "mp-1027741",
"created_at": "2022-09-04T14:41:55.018950Z",
"structure_string": "La1 Mg14 Co1\n1.0\n6.485234 0.000000 0.000000\n-3.242617 5.616377 0.000000\n-0.000000 -0.000000 10.186691\nLa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.160800 0.830399 0.125000 Mg\n0.179500 0.839750 0.625000 Mg\n0.669601 0.339200 0.125000 Mg\n0.660250 0.320500 0.625000 Mg\n0.669601 0.830399 0.125000 Mg\n0.660250 0.839750 0.625000 Mg\n0.329467 0.170533 0.355426 Mg\n0.329467 0.170533 0.894574 Mg\n0.329467 0.658934 0.355426 Mg\n0.329467 0.658934 0.894574 Mg\n0.841066 0.170533 0.355426 Mg\n0.841066 0.170533 0.894574 Mg\n0.833333 0.666667 0.383654 Mg\n0.833333 0.666667 0.866346 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Co"
],
"chemical_system": "Co-La-Mg",
"density": 2.4082637424178857,
"density_atomic": 0.04312260089417229,
"volume": 371.0351339722249,
"volume_molar": 13.965161273038728,
"formula_full": "La1 Mg14 Co1",
"formula_reduced": "LaMg14Co",
"formula_anonymous": "ABC14",
"energy": -32.81158436,
"energy_per_atom": -2.0507240225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.81158436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6168695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.463000Z",
"spacegroup": 187
},
{
"id": "mp-753229",
"created_at": "2022-09-04T14:41:54.968354Z",
"structure_string": "Li2 Mn3 Ni1 O8\n1.0\n2.914498 5.031000 0.000000\n-2.914498 5.031000 0.000000\n0.000000 3.313204 4.918129\nLi Mn Ni O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Ni\n0.716944 0.244404 0.786915 O\n0.244404 0.716944 0.786915 O\n0.245539 0.245539 0.794138 O\n0.736165 0.736165 0.793896 O\n0.263835 0.263835 0.206104 O\n0.754461 0.754461 0.205862 O\n0.755596 0.283056 0.213085 O\n0.283056 0.755596 0.213085 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.206796524622844,
"density_atomic": 0.09706888592430497,
"volume": 144.227471724743,
"volume_molar": 6.203986687038016,
"formula_full": "Li2 Mn3 Ni1 O8",
"formula_reduced": "Li2Mn3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -102.96263864,
"energy_per_atom": -7.354474188571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.92163864,
"band_gap": 0.5344000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0006253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.784000Z",
"spacegroup": 12
},
{
"id": "mp-1100566",
"created_at": "2022-09-04T14:41:54.970368Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903559 0.000000 0.000000\n0.000000 5.160212 0.000000\n0.000000 1.947139 19.216416\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.862726 0.868881 Li\n0.500000 0.629443 0.629071 Li\n0.500000 0.376557 0.376768 Li\n0.500000 0.125532 0.124308 Li\n0.000000 0.367174 0.866547 Li\n0.000000 0.135270 0.630567 Li\n0.000000 0.875704 0.378443 Li\n0.000000 0.618011 0.124132 Li\n0.000000 0.750092 0.749452 Li\n0.000000 0.996853 0.998667 Mn\n0.500000 0.750600 0.250423 Mn\n0.000000 0.502209 0.501609 Co\n0.000000 0.250828 0.250086 Co\n0.500000 0.497215 0.997405 Co\n0.500000 0.251185 0.749840 Co\n0.500000 0.002214 0.502343 Co\n0.500000 0.158023 0.942631 O\n0.500000 0.988136 0.696054 O\n0.500000 0.685264 0.443470 O\n0.500000 0.407215 0.192617 O\n0.000000 0.707217 0.941885 O\n0.000000 0.423027 0.694886 O\n0.000000 0.182880 0.443874 O\n0.000000 0.912255 0.192061 O\n0.500000 0.515242 0.804946 O\n0.500000 0.324536 0.558078 O\n0.500000 0.095171 0.306832 O\n0.500000 0.832308 0.055840 O\n0.000000 0.079894 0.804958 O\n0.000000 0.819717 0.560160 O\n0.000000 0.586462 0.308400 O\n0.000000 0.291042 0.054767 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.169823602791367,
"density_atomic": 0.11114230177249383,
"volume": 287.9191764941434,
"volume_molar": 5.418405651096921,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.55110103,
"energy_per_atom": -6.4859719071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.03310103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5618602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.043000Z",
"spacegroup": 6
},
{
"id": "mp-1412175",
"created_at": "2022-09-04T14:41:54.972456Z",
"structure_string": "Mo2 O4\n1.0\n1.542937 -2.672446 0.000000\n1.542937 2.672446 0.000000\n0.000000 0.000000 10.917563\nMo O\n2 4\ndirect\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.412764 O\n0.666667 0.333333 0.912764 O\n0.333333 0.666667 0.087236 O\n0.666667 0.333333 0.587236 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.7192016121826645,
"density_atomic": 0.06664052592302924,
"volume": 90.03530384694271,
"volume_molar": 9.036754552260977,
"formula_full": "Mo2 O4",
"formula_reduced": "MoO2",
"formula_anonymous": "AB2",
"energy": -41.30854012,
"energy_per_atom": -6.884756686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.15654012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3265944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.035000Z",
"spacegroup": 194
},
{
"id": "mp-5766",
"created_at": "2022-09-04T14:41:54.986272Z",
"structure_string": "Ce4 Cu4 S8\n1.0\n7.198789 0.000000 0.000000\n0.000000 6.457630 0.000000\n0.000000 0.936711 6.835175\nCe Cu S\n4 4 8\ndirect\n0.551910 0.688999 0.199518 Ce\n0.051910 0.311001 0.300482 Ce\n0.448090 0.311001 0.800482 Ce\n0.948090 0.688999 0.699518 Ce\n0.833699 0.069240 0.961092 Cu\n0.166301 0.930760 0.038908 Cu\n0.333699 0.930760 0.538908 Cu\n0.666301 0.069240 0.461092 Cu\n0.883582 0.909490 0.283250 S\n0.383582 0.090510 0.216750 S\n0.116418 0.090510 0.716750 S\n0.616418 0.909490 0.783250 S\n0.726591 0.412249 0.499966 S\n0.773409 0.412249 0.999966 S\n0.273409 0.587751 0.500034 S\n0.226591 0.587751 0.000034 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"S"
],
"chemical_system": "Ce-Cu-S",
"density": 5.597891120853786,
"density_atomic": 0.05035443672788668,
"volume": 317.74757180709514,
"volume_molar": 11.959503772315841,
"formula_full": "Ce4 Cu4 S8",
"formula_reduced": "CeCuS2",
"formula_anonymous": "ABC2",
"energy": -98.83843816,
"energy_per_atom": -6.177402385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.81443816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.364000Z",
"spacegroup": 14
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
"energy_per_atom": -5.182557268068181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.58607918,
"band_gap": 1.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.447000Z",
"spacegroup": 2
}
]
}