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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=158",
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"results": [
{
"id": "mp-684743",
"created_at": "2022-09-04T14:41:08.876027Z",
"structure_string": "Ga1 Ge5 H6 C4 N1 O12\n1.0\n4.652899 6.435495 0.000000\n-4.652899 6.435495 0.000000\n0.000000 6.358323 6.463376\nGa Ge H C N O\n1 5 6 4 1 12\ndirect\n0.750664 0.249336 0.500000 Ga\n0.748107 0.756088 0.754829 Ge\n0.507460 0.501093 0.744937 Ge\n0.498907 0.492540 0.255063 Ge\n0.248715 0.751285 0.500000 Ge\n0.243912 0.251893 0.245171 Ge\n0.811783 0.870322 0.323136 H\n0.654052 0.033088 0.190413 H\n0.228539 0.919011 0.095729 H\n0.966912 0.345948 0.809587 H\n0.129678 0.188217 0.676864 H\n0.080989 0.771461 0.904271 H\n0.034564 0.202811 0.814437 C\n0.797189 0.965436 0.185563 C\n0.174040 0.904548 0.017923 C\n0.095452 0.825960 0.982077 C\n0.972042 0.027958 0.000000 N\n0.004936 0.278020 0.272803 O\n0.721980 0.995064 0.727197 O\n0.716235 0.564844 0.003976 O\n0.719509 0.444638 0.562878 O\n0.566835 0.718242 0.719628 O\n0.555362 0.280491 0.437122 O\n0.281758 0.433165 0.280372 O\n0.435156 0.283765 0.996024 O\n0.418697 0.716146 0.283135 O\n0.288378 0.002705 0.423735 O\n0.283854 0.581303 0.716865 O\n0.997295 0.711622 0.576265 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 2.973003645414805,
"density_atomic": 0.07492090215908231,
"volume": 387.0748905081686,
"volume_molar": 8.03799819069579,
"formula_full": "Ga1 Ge5 H6 C4 N1 O12",
"formula_reduced": "GaGe5H6C4NO12",
"formula_anonymous": "ABC4D5E6F12",
"energy": -183.21106543,
"energy_per_atom": -6.317622945862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.60606543,
"band_gap": 1.4324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.662000Z",
"spacegroup": 5
},
{
"id": "mp-1386711",
"created_at": "2022-09-04T14:41:10.290187Z",
"structure_string": "Ga2 Ge4 H10 C2 N2 O12\n1.0\n7.295640 0.000000 0.000000\n-2.495261 7.397019 0.000000\n-1.546343 -3.808793 6.640017\nGa Ge H C N O\n2 4 10 2 2 12\ndirect\n0.328150 0.062573 0.744256 Ga\n0.671850 0.937427 0.255744 Ga\n0.580316 0.778754 0.698984 Ge\n0.419684 0.221246 0.301016 Ge\n0.775842 0.713209 0.980487 Ge\n0.224158 0.286791 0.019513 Ge\n0.797053 0.491333 0.478835 H\n0.202947 0.508667 0.521165 H\n0.981565 0.397812 0.368150 H\n0.018435 0.602188 0.631850 H\n0.097966 0.736678 0.128560 H\n0.902034 0.263322 0.871440 H\n0.121947 0.829811 0.284691 H\n0.878053 0.170189 0.715309 H\n0.302791 0.749766 0.186914 H\n0.697209 0.250234 0.813086 H\n0.969488 0.510405 0.420448 C\n0.030512 0.489595 0.579552 C\n0.132995 0.719218 0.243894 N\n0.867005 0.280782 0.756106 N\n0.561279 0.999274 0.686565 O\n0.438721 0.000726 0.313435 O\n0.323124 0.555290 0.911593 O\n0.676876 0.444710 0.088407 O\n0.052131 0.821648 0.939938 O\n0.947869 0.178352 0.060062 O\n0.597481 0.784852 0.129250 O\n0.402519 0.215148 0.870750 O\n0.807196 0.794109 0.740628 O\n0.192804 0.205891 0.259372 O\n0.658493 0.768109 0.472799 O\n0.341507 0.231891 0.527201 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 3.1702069917428988,
"density_atomic": 0.0893018913505084,
"volume": 358.3350757309333,
"volume_molar": 6.743575829052938,
"formula_full": "Ga2 Ge4 H10 C2 N2 O12",
"formula_reduced": "GaGe2H5CNO6",
"formula_anonymous": "ABCD2E5F6",
"energy": -81.38724389999999,
"energy_per_atom": -2.5433513718749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.4212439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0435129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.565000Z",
"spacegroup": 2
},
{
"id": "mp-1197686",
"created_at": "2022-09-04T14:41:08.151483Z",
"structure_string": "Ga2 Ge4 H10 C2 N2 O12\n1.0\n6.899920 -0.058619 -2.369394\n-2.648236 6.653602 -3.115177\n0.042459 0.017377 7.806415\nGa Ge H C N O\n2 4 10 2 2 12\ndirect\n0.927593 0.255744 0.193171 Ga\n0.072407 0.744256 0.806829 Ga\n0.720700 0.301016 0.522263 Ge\n0.279300 0.698984 0.477737 Ge\n0.243671 0.019513 0.306304 Ge\n0.756329 0.980487 0.693696 Ge\n0.724112 0.521165 0.029831 H\n0.275888 0.478835 0.970169 H\n0.650286 0.631850 0.234039 H\n0.349714 0.368150 0.765961 H\n0.773474 0.871440 0.134762 H\n0.226526 0.128560 0.865238 H\n0.593362 0.715309 0.885497 H\n0.406638 0.284691 0.114503 H\n0.510294 0.813086 0.063319 H\n0.489706 0.186915 0.936681 H\n0.610064 0.579552 0.069147 C\n0.389936 0.420448 0.930853 C\n0.623112 0.756106 0.036888 N\n0.376888 0.243894 0.963112 N\n0.752156 0.313435 0.314162 O\n0.247844 0.686565 0.685838 O\n0.765283 0.088407 0.533117 O\n0.234717 0.911593 0.466883 O\n0.007931 0.060062 0.238414 O\n0.992069 0.939938 0.761586 O\n0.273268 0.870750 0.085898 O\n0.726732 0.129250 0.914102 O\n0.452176 0.259372 0.465263 O\n0.547824 0.740628 0.534737 O\n0.868707 0.527201 0.759092 O\n0.131293 0.472799 0.240908 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ga",
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 3.1702073350156206,
"density_atomic": 0.08930190102019349,
"volume": 358.3350369301093,
"volume_molar": 6.743575098852864,
"formula_full": "Ga2 Ge4 H10 C2 N2 O12",
"formula_reduced": "GaGe2H5CNO6",
"formula_anonymous": "ABCD2E5F6",
"energy": -197.06744437,
"energy_per_atom": -6.1583576365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.10144437,
"band_gap": 3.7018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.255000Z",
"spacegroup": 2
},
{
"id": "mp-1198425",
"created_at": "2022-09-04T14:39:15.725535Z",
"structure_string": "Ga4 B4 P8 H20 N4 O36\n1.0\n0.000000 -8.605267 0.000000\n-9.200349 0.000000 2.162062\n0.141810 0.000000 -9.696238\nGa B P H N O\n4 4 8 20 4 36\ndirect\n0.658623 0.200902 0.934234 Ga\n0.158623 0.799098 0.565766 Ga\n0.341377 0.799098 0.065766 Ga\n0.841377 0.200902 0.434234 Ga\n0.452951 0.336602 0.194728 B\n0.952951 0.663398 0.305272 B\n0.547049 0.663398 0.805272 B\n0.047049 0.336602 0.694728 B\n0.564699 0.071832 0.207250 P\n0.064699 0.928168 0.292750 P\n0.435301 0.928168 0.792750 P\n0.935301 0.071832 0.707250 P\n0.734831 0.416620 0.723392 P\n0.234831 0.583380 0.776608 P\n0.265169 0.583380 0.276608 P\n0.765169 0.416620 0.223392 P\n0.444014 0.389030 0.996737 H\n0.944014 0.610970 0.503263 H\n0.555986 0.610970 0.003263 H\n0.055986 0.389030 0.496737 H\n0.534110 0.790315 0.511069 H\n0.034110 0.209685 0.988931 H\n0.465890 0.209685 0.488931 H\n0.965890 0.790315 0.011069 H\n0.670317 0.721752 0.385867 H\n0.170317 0.278248 0.114133 H\n0.329683 0.278248 0.614133 H\n0.829683 0.721752 0.885867 H\n0.683552 0.896258 0.481213 H\n0.183552 0.103742 0.018787 H\n0.316448 0.103742 0.518787 H\n0.816448 0.896258 0.981213 H\n0.543100 0.845360 0.357356 H\n0.043100 0.154640 0.142644 H\n0.456900 0.154640 0.642644 H\n0.956900 0.845360 0.857356 H\n0.607430 0.813287 0.435454 N\n0.107430 0.186713 0.064546 N\n0.392570 0.186713 0.564546 N\n0.892570 0.813287 0.935454 N\n0.662516 0.073739 0.074470 O\n0.162516 0.926261 0.425530 O\n0.337484 0.926261 0.925530 O\n0.837484 0.073739 0.574470 O\n0.841786 0.102166 0.846839 O\n0.341786 0.897834 0.653161 O\n0.158214 0.897834 0.153161 O\n0.658214 0.102166 0.346839 O\n0.517014 0.074405 0.801050 O\n0.017014 0.925595 0.698950 O\n0.482986 0.925595 0.198950 O\n0.982986 0.074405 0.301050 O\n0.633719 0.344568 0.816001 O\n0.133719 0.655432 0.683999 O\n0.366281 0.655432 0.183999 O\n0.866281 0.344568 0.316001 O\n0.463814 0.305666 0.036322 O\n0.963814 0.694334 0.463678 O\n0.536186 0.694334 0.963678 O\n0.036186 0.305666 0.536322 O\n0.787561 0.350461 0.064587 O\n0.287561 0.649539 0.435413 O\n0.212439 0.649539 0.935413 O\n0.712439 0.350461 0.564587 O\n0.911235 0.419418 0.765309 O\n0.411235 0.580582 0.734691 O\n0.088765 0.580582 0.234691 O\n0.588765 0.419418 0.265309 O\n0.435202 0.194310 0.227882 O\n0.935202 0.805690 0.272118 O\n0.564798 0.805690 0.772118 O\n0.064798 0.194310 0.727882 O\n0.693391 0.584373 0.758420 O\n0.193391 0.415627 0.741580 O\n0.306609 0.415627 0.241580 O\n0.806609 0.584373 0.258420 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Ga",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-Ga-H-N-O-P",
"density": 2.652623437890032,
"density_atomic": 0.09934290897112949,
"volume": 765.0269232813257,
"volume_molar": 6.061973443670874,
"formula_full": "Ga4 B4 P8 H20 N4 O36",
"formula_reduced": "GaBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -514.82364811,
"energy_per_atom": -6.773995369868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.64764811,
"band_gap": 4.6499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.115000Z",
"spacegroup": 14
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 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{
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"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
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},
{
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"structure_string": "Fe1 Sn4 H24 C8 Se10 N2\n1.0\n-5.228524 5.228524 8.165815\n5.228524 -5.228524 8.165815\n5.228524 5.228524 -8.165815\nFe Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.404420 0.653000 0.377105 Sn\n0.275896 0.027315 0.622895 Sn\n0.347000 0.724104 0.751419 Sn\n0.972685 0.595580 0.248581 Sn\n0.956396 0.426762 0.701332 H\n0.725430 0.255063 0.298668 H\n0.573238 0.274570 0.529634 H\n0.744937 0.043604 0.470366 H\n0.790876 0.474526 0.582078 H\n0.892448 0.208798 0.417922 H\n0.525474 0.107552 0.316349 H\n0.791202 0.209124 0.683651 H\n0.819820 0.457102 0.749348 H\n0.707754 0.070472 0.250652 H\n0.542898 0.292246 0.362718 H\n0.929528 0.180180 0.637282 H\n0.891071 0.767000 0.839793 H\n0.927206 0.051277 0.160207 H\n0.233000 0.072794 0.124071 H\n0.948723 0.108929 0.875929 H\n0.086650 0.811590 0.924368 H\n0.887222 0.162282 0.075632 H\n0.188410 0.112778 0.275060 H\n0.837718 0.913350 0.724940 H\n0.040939 0.850531 0.074036 H\n0.776495 0.966903 0.925964 H\n0.149469 0.223505 0.190408 H\n0.033097 0.959061 0.809592 H\n0.836229 0.415183 0.645024 C\n0.770159 0.191205 0.354976 C\n0.584817 0.229841 0.421046 C\n0.808795 0.163771 0.578954 C\n0.005143 0.845252 0.956139 C\n0.889113 0.049004 0.043861 C\n0.154748 0.110887 0.159891 C\n0.950996 0.994857 0.840109 C\n0.126644 0.481405 0.118054 Se\n0.363351 0.008590 0.881946 Se\n0.518595 0.636649 0.645239 Se\n0.991410 0.873356 0.354761 Se\n0.435799 0.935799 0.500000 Se\n0.064201 0.564201 0.500000 Se\n0.578022 0.556083 0.281715 Se\n0.274368 0.296307 0.718285 Se\n0.443917 0.725632 0.021939 Se\n0.703693 0.421978 0.978061 Se\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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{
"id": "mp-1202069",
"created_at": "2022-09-04T14:45:11.489548Z",
"structure_string": "Fe8 P8 N8 Cl8 O24 F12\n1.0\n7.358765 0.000000 0.000000\n0.000000 7.503563 0.000000\n0.000000 0.000000 20.841976\nFe P N Cl O F\n8 8 8 8 24 12\ndirect\n0.691737 0.263943 0.077475 Fe\n0.308263 0.736057 0.577475 Fe\n0.808263 0.263943 0.577475 Fe\n0.191737 0.736057 0.077475 Fe\n0.508650 0.998223 0.323006 Fe\n0.491350 0.001777 0.823006 Fe\n0.991350 0.998223 0.823006 Fe\n0.008650 0.001777 0.323006 Fe\n0.261480 0.757386 0.420685 P\n0.738520 0.242614 0.920685 P\n0.238520 0.757386 0.920685 P\n0.761480 0.242614 0.420685 P\n0.749194 0.265281 0.234636 P\n0.250806 0.734719 0.734636 P\n0.750806 0.265281 0.734636 P\n0.249194 0.734719 0.234636 P\n0.238161 0.203340 0.978360 N\n0.761839 0.796660 0.478360 N\n0.261839 0.203340 0.478360 N\n0.738161 0.796660 0.978360 N\n0.249906 0.237463 0.174282 N\n0.750094 0.762537 0.674282 N\n0.250094 0.237463 0.674282 N\n0.749906 0.762537 0.174282 N\n0.006860 0.507419 0.058491 Cl\n0.993140 0.492581 0.558491 Cl\n0.493140 0.507419 0.558491 Cl\n0.506860 0.492581 0.058491 Cl\n0.027173 0.987431 0.094463 Cl\n0.972827 0.012569 0.594463 Cl\n0.472827 0.987431 0.594463 Cl\n0.527173 0.012569 0.094463 Cl\n0.580124 0.153999 0.248753 O\n0.419876 0.846001 0.748753 O\n0.919876 0.153999 0.748753 O\n0.080124 0.846001 0.248753 O\n0.924287 0.194421 0.264048 O\n0.075713 0.805579 0.764048 O\n0.575713 0.194421 0.764048 O\n0.424287 0.805579 0.264048 O\n0.437852 0.845648 0.398634 O\n0.562148 0.154352 0.898634 O\n0.062148 0.845648 0.898634 O\n0.937852 0.154352 0.398634 O\n0.594634 0.192618 0.381610 O\n0.405366 0.807382 0.881610 O\n0.905366 0.192618 0.881610 O\n0.094634 0.807382 0.381610 O\n0.273960 0.698216 0.162717 O\n0.726040 0.301784 0.662717 O\n0.226040 0.698216 0.662717 O\n0.773960 0.301784 0.162717 O\n0.774367 0.215381 0.992666 O\n0.225633 0.784619 0.492666 O\n0.725633 0.215381 0.492666 O\n0.274367 0.784619 0.992666 O\n0.211186 0.551261 0.912107 F\n0.788814 0.448739 0.412107 F\n0.288814 0.551261 0.412107 F\n0.711186 0.448739 0.912107 F\n0.759303 0.898251 0.323357 F\n0.240697 0.101749 0.823357 F\n0.740697 0.898251 0.823357 F\n0.259303 0.101749 0.323357 F\n0.215711 0.544981 0.264401 F\n0.784289 0.455019 0.764401 F\n0.284289 0.544981 0.764401 F\n0.715711 0.455019 0.264401 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Fe",
"P",
"N",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Fe-N-O-P",
"density": 2.4561044294472754,
"density_atomic": 0.059087763757844955,
"volume": 1150.8304879954403,
"volume_molar": 10.191857631776518,
"formula_full": "Fe8 P8 N8 Cl8 O24 F12",
"formula_reduced": "Fe2P2N2Cl2(O2F)3",
"formula_anonymous": "A2B2C2D2E3F6",
"energy": -423.91221602,
"energy_per_atom": -6.234003176764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.92021602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 61.6641105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.008000Z",
"spacegroup": 29
}
]
}