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=band_gap&page=10192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10190",
"results": [
{
"id": "mp-562836",
"created_at": "2022-09-04T14:41:19.600211Z",
"structure_string": "Sm4 Co4 Se8 Cl4 O24\n1.0\n7.247123 0.000000 0.000000\n-2.787784 8.598102 0.000000\n-3.241008 -2.711243 11.340746\nSm Co Se Cl O\n4 4 8 4 24\ndirect\n0.166949 0.381404 0.434768 Sm\n0.182151 0.902505 0.936364 Sm\n0.817849 0.097495 0.063636 Sm\n0.833051 0.618596 0.565232 Sm\n0.094908 0.098327 0.652249 Co\n0.905092 0.901673 0.347751 Co\n0.079017 0.615514 0.155586 Co\n0.920983 0.384486 0.844414 Co\n0.481048 0.253046 0.922384 Se\n0.243115 0.013986 0.250462 Se\n0.518952 0.746954 0.077616 Se\n0.536389 0.267256 0.590509 Se\n0.733487 0.395998 0.257769 Se\n0.756885 0.986014 0.749538 Se\n0.463611 0.732744 0.409491 Se\n0.266513 0.604002 0.742231 Se\n0.871790 0.623260 0.949631 Cl\n0.840955 0.110044 0.467730 Cl\n0.128210 0.376740 0.050369 Cl\n0.159045 0.889956 0.532270 Cl\n0.868816 0.886183 0.671638 O\n0.311392 0.281232 0.612396 O\n0.471969 0.640349 0.526390 O\n0.278558 0.096089 0.817221 O\n0.902980 0.503070 0.398011 O\n0.528031 0.359651 0.473610 O\n0.123070 0.726328 0.757678 O\n0.111586 0.016741 0.107763 O\n0.101439 0.827239 0.263426 O\n0.888414 0.983259 0.892237 O\n0.688608 0.718768 0.387604 O\n0.690715 0.221751 0.893557 O\n0.513776 0.848910 0.964543 O\n0.898561 0.172761 0.736574 O\n0.721442 0.903911 0.182779 O\n0.097020 0.496930 0.601989 O\n0.730890 0.430316 0.695109 O\n0.876930 0.273672 0.242322 O\n0.269110 0.569684 0.304891 O\n0.309285 0.778249 0.106443 O\n0.790888 0.514424 0.164229 O\n0.486224 0.151090 0.035457 O\n0.131184 0.113817 0.328362 O\n0.209112 0.485576 0.835771 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Sm",
"Co",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Se-Sm",
"density": 4.687119570427567,
"density_atomic": 0.06226483300597675,
"volume": 706.6589256856511,
"volume_molar": 9.671817090430386,
"formula_full": "Sm4 Co4 Se8 Cl4 O24",
"formula_reduced": "SmCoSe2ClO6",
"formula_anonymous": "ABCD2E6",
"energy": -286.76907034,
"energy_per_atom": -6.517478871363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.27307034,
"band_gap": 2.6024000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.086000Z",
"spacegroup": 2
},
{
"id": "mp-1201403",
"created_at": "2022-09-04T14:41:53.935627Z",
"structure_string": "Zn2 H26 Ru2 N10 Cl8 O4\n1.0\n8.131494 0.000000 0.000000\n-4.065747 8.247821 0.000000\n0.000000 0.000000 9.640912\nZn H Ru N Cl O\n2 26 2 10 8 4\ndirect\n0.889024 0.778047 0.920290 Zn\n0.110976 0.221953 0.420290 Zn\n0.466158 0.932316 0.906349 H\n0.533842 0.067684 0.406349 H\n0.865577 0.165807 0.673015 H\n0.300230 0.165807 0.673015 H\n0.134423 0.834193 0.173015 H\n0.699770 0.834193 0.173015 H\n0.739889 0.002280 0.764377 H\n0.262391 0.002280 0.764377 H\n0.260111 0.997720 0.264377 H\n0.737609 0.997720 0.264377 H\n0.660490 0.033233 0.614495 H\n0.372743 0.033233 0.614495 H\n0.339510 0.966767 0.114495 H\n0.627257 0.966767 0.114495 H\n0.949901 0.429231 0.897752 H\n0.479330 0.429231 0.897752 H\n0.050099 0.570769 0.397752 H\n0.520670 0.570769 0.397752 H\n0.827231 0.351275 0.037874 H\n0.524045 0.351275 0.037874 H\n0.172769 0.648725 0.537874 H\n0.475955 0.648725 0.537874 H\n0.907705 0.242637 0.949666 H\n0.334932 0.242637 0.949666 H\n0.092295 0.757363 0.449666 H\n0.665068 0.757363 0.449666 H\n0.609536 0.219071 0.812045 Ru\n0.390464 0.780929 0.312045 Ru\n0.686886 0.373771 0.686323 N\n0.313114 0.626229 0.186323 N\n0.732670 0.090484 0.702486 N\n0.357814 0.090484 0.702486 N\n0.267330 0.909516 0.202486 N\n0.642186 0.909516 0.202486 N\n0.851461 0.323108 0.939315 N\n0.471647 0.323108 0.939315 N\n0.148539 0.676892 0.439315 N\n0.528353 0.676892 0.439315 N\n0.612496 0.707892 0.817175 Cl\n0.095396 0.707892 0.817175 Cl\n0.387504 0.292108 0.317175 Cl\n0.904604 0.292108 0.317175 Cl\n0.026878 0.053755 0.960795 Cl\n0.973122 0.946245 0.460795 Cl\n0.825391 0.650782 0.134273 Cl\n0.174609 0.349218 0.634273 Cl\n0.732534 0.465069 0.593684 O\n0.267466 0.534931 0.093684 O\n0.519639 0.039279 0.950452 O\n0.480361 0.960721 0.450452 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Zn",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru-Zn",
"density": 2.174850740117499,
"density_atomic": 0.0804221449405439,
"volume": 646.5880764364542,
"volume_molar": 7.488162326996091,
"formula_full": "Zn2 H26 Ru2 N10 Cl8 O4",
"formula_reduced": "ZnH13RuN5(Cl2O)2",
"formula_anonymous": "ABC2D4E5F13",
"energy": -271.1235197,
"energy_per_atom": -5.213913840384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.8535197,
"band_gap": 2.6024000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.941000Z",
"spacegroup": 36
},
{
"id": "mp-1200258",
"created_at": "2022-09-04T14:44:18.888963Z",
"structure_string": "Hg4 S8 O28\n1.0\n13.252628 0.000000 0.000000\n0.000000 5.284094 0.000000\n0.000000 4.921752 8.428949\nHg S O\n4 8 28\ndirect\n0.657187 0.146801 0.171447 Hg\n0.842813 0.146801 0.671447 Hg\n0.342813 0.853199 0.828553 Hg\n0.157187 0.853199 0.328553 Hg\n0.479044 0.638995 0.192687 S\n0.020956 0.638995 0.692687 S\n0.520956 0.361005 0.807313 S\n0.979044 0.361005 0.307313 S\n0.823806 0.743179 0.090126 S\n0.676194 0.743179 0.590126 S\n0.176194 0.256821 0.909874 S\n0.323806 0.256821 0.409874 S\n0.441141 0.318552 0.342184 O\n0.058859 0.318552 0.842184 O\n0.558859 0.681448 0.657816 O\n0.941141 0.681448 0.157816 O\n0.835206 0.022681 0.943389 O\n0.664794 0.022681 0.443389 O\n0.164794 0.977319 0.056611 O\n0.335206 0.977319 0.556611 O\n0.765200 0.767263 0.211212 O\n0.734800 0.767263 0.711212 O\n0.234800 0.232737 0.788788 O\n0.265200 0.232737 0.288788 O\n0.391688 0.770173 0.088896 O\n0.108312 0.770173 0.588896 O\n0.608312 0.229827 0.911104 O\n0.891688 0.229827 0.411104 O\n0.559758 0.551524 0.122833 O\n0.940242 0.551524 0.622833 O\n0.440242 0.448476 0.877167 O\n0.059758 0.448476 0.377167 O\n0.513621 0.803580 0.267077 O\n0.986379 0.803580 0.767077 O\n0.486379 0.196420 0.732923 O\n0.013621 0.196420 0.232923 O\n0.796245 0.494286 0.071858 O\n0.703755 0.494286 0.571858 O\n0.203755 0.505714 0.928142 O\n0.296245 0.505714 0.428142 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hg",
"S",
"O"
],
"chemical_system": "Hg-O-S",
"density": 4.239132154690307,
"density_atomic": 0.06776633882786248,
"volume": 590.2635540280036,
"volume_molar": 8.886625519636256,
"formula_full": "Hg4 S8 O28",
"formula_reduced": "HgS2O7",
"formula_anonymous": "AB2C7",
"energy": -234.54723260000003,
"energy_per_atom": -5.863680815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.3112326,
"band_gap": 2.6024000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.968000Z",
"spacegroup": 14
},
{
"id": "mp-757650",
"created_at": "2022-09-04T14:41:54.879443Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000040 0.000160 4.722324\n10.339907 -0.000279 0.000086\n-0.000170 6.230018 0.000225\nLi Co P O\n4 4 4 16\ndirect\n0.494411 0.214997 0.749983 Li\n0.994408 0.285029 0.249987 Li\n0.005591 0.714971 0.750012 Li\n0.505588 0.785003 0.250016 Li\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.417169 0.093235 0.250138 P\n0.917174 0.406776 0.750132 P\n0.082826 0.593224 0.249868 P\n0.582831 0.906765 0.749862 P\n0.721942 0.047496 0.749878 O\n0.221938 0.452490 0.249856 O\n0.778062 0.547510 0.750144 O\n0.278059 0.952504 0.250122 O\n0.747001 0.085673 0.250069 O\n0.247010 0.414333 0.750086 O\n0.752989 0.585667 0.249914 O\n0.253000 0.914327 0.749931 O\n0.296905 0.157827 0.045260 O\n0.296529 0.157885 0.455014 O\n0.796926 0.342190 0.545257 O\n0.796520 0.342121 0.955008 O\n0.203480 0.657879 0.044992 O\n0.203074 0.657810 0.454743 O\n0.703471 0.842114 0.544986 O\n0.703095 0.842173 0.954740 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.5120156602337738,
"density_atomic": 0.09204417667062287,
"volume": 304.2017541228828,
"volume_molar": 6.542663509881824,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.84660913,
"energy_per_atom": -7.244521754642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.30260913,
"band_gap": 2.6024000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.560000Z",
"spacegroup": 62
},
{
"id": "mp-1197854",
"created_at": "2022-09-04T14:43:21.082337Z",
"structure_string": "Bi14 Mo5 O36\n1.0\n2.866601 17.448772 0.000000\n-2.866601 17.448772 0.000000\n0.000000 1.505841 8.635193\nBi Mo O\n14 5 36\ndirect\n0.265123 0.250525 0.811674 Bi\n0.749475 0.734877 0.188326 Bi\n0.276669 0.144536 0.467768 Bi\n0.855464 0.723331 0.532232 Bi\n0.688182 0.670928 0.771196 Bi\n0.329072 0.311818 0.228804 Bi\n0.610873 0.650295 0.439602 Bi\n0.349705 0.389127 0.560398 Bi\n0.083023 0.125184 0.727308 Bi\n0.874816 0.916977 0.272692 Bi\n0.055470 0.047517 0.388492 Bi\n0.952483 0.944530 0.611508 Bi\n0.527200 0.527251 0.668998 Bi\n0.472749 0.472800 0.331002 Bi\n0.994370 0.005630 0.000000 Mo\n0.412766 0.429403 0.946530 Mo\n0.570597 0.587234 0.053470 Mo\n0.866900 0.808701 0.902532 Mo\n0.191299 0.133100 0.097468 Mo\n0.953496 0.511240 0.691785 O\n0.488760 0.046504 0.308215 O\n0.471794 0.990351 0.660125 O\n0.009649 0.528206 0.339875 O\n0.872170 0.427972 0.616558 O\n0.572028 0.127830 0.383442 O\n0.386613 0.918274 0.606083 O\n0.081726 0.613387 0.393917 O\n0.847799 0.301189 0.560065 O\n0.698811 0.152201 0.439935 O\n0.339642 0.812870 0.548697 O\n0.187130 0.660358 0.451303 O\n0.736448 0.263552 0.500000 O\n0.232256 0.767744 0.500000 O\n0.295012 0.622933 0.817752 O\n0.377067 0.704988 0.182248 O\n0.564797 0.293524 0.125935 O\n0.706476 0.435203 0.874065 O\n0.170439 0.594299 0.017619 O\n0.405701 0.829561 0.982381 O\n0.583250 0.217609 0.823574 O\n0.782391 0.416750 0.176426 O\n0.986890 0.757839 0.730992 O\n0.242161 0.013110 0.269008 O\n0.719815 0.970872 0.077930 O\n0.029128 0.280185 0.922070 O\n0.067596 0.539954 0.963545 O\n0.460046 0.932404 0.036455 O\n0.636283 0.976786 0.820756 O\n0.023213 0.363717 0.179244 O\n0.202052 0.872828 0.880941 O\n0.127172 0.797948 0.119059 O\n0.831050 0.209073 0.133901 O\n0.790927 0.168950 0.866099 O\n0.217391 0.386419 0.625182 O\n0.613581 0.782609 0.374818 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 7.653343143671144,
"density_atomic": 0.06366907337570576,
"volume": 863.8416908543603,
"volume_molar": 9.458502284875204,
"formula_full": "Bi14 Mo5 O36",
"formula_reduced": "Bi14Mo5O36",
"formula_anonymous": "A5B14C36",
"energy": -387.18075118,
"energy_per_atom": -7.039650021454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.43875118,
"band_gap": 2.6027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.812000Z",
"spacegroup": 5
},
{
"id": "mp-22938",
"created_at": "2022-09-04T14:43:43.694045Z",
"structure_string": "V4 Cl12 O4\n1.0\n5.390512 0.000000 0.000000\n0.000000 9.823713 0.000000\n0.000000 0.000000 11.985414\nV Cl O\n4 12 4\ndirect\n0.359911 0.750000 0.545697 V\n0.859911 0.750000 0.954303 V\n0.640089 0.250000 0.454303 V\n0.140089 0.250000 0.045697 V\n0.251722 0.250000 0.872469 Cl\n0.751722 0.250000 0.627531 Cl\n0.748278 0.750000 0.127531 Cl\n0.248278 0.750000 0.372469 Cl\n0.269190 0.068551 0.129394 Cl\n0.769190 0.431449 0.370606 Cl\n0.730810 0.568551 0.870606 Cl\n0.230810 0.931449 0.629394 Cl\n0.730810 0.931449 0.870606 Cl\n0.230810 0.568551 0.629394 Cl\n0.269190 0.431449 0.129394 Cl\n0.769190 0.068551 0.370606 Cl\n0.657052 0.750000 0.550034 O\n0.157052 0.750000 0.949966 O\n0.342948 0.250000 0.449966 O\n0.842948 0.250000 0.050034 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-V",
"density": 1.813629944149538,
"density_atomic": 0.03151165930849886,
"volume": 634.68571439543,
"volume_molar": 19.11083355225219,
"formula_full": "V4 Cl12 O4",
"formula_reduced": "VCl3O",
"formula_anonymous": "ABC3",
"energy": -110.72496538,
"energy_per_atom": -5.536248269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.80896538,
"band_gap": 2.6029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.981000Z",
"spacegroup": 62
},
{
"id": "mp-757544",
"created_at": "2022-09-04T14:47:00.640137Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.073331 0.000000 0.000000\n0.000000 6.067317 0.000000\n0.000000 0.000000 11.391181\nLi Fe Si O\n4 4 4 16\ndirect\n0.745018 0.750774 0.081002 Li\n0.245018 0.250774 0.418998 Li\n0.745018 0.749226 0.581002 Li\n0.245018 0.249226 0.918998 Li\n0.246785 0.012418 0.173931 Fe\n0.746785 0.512418 0.326069 Fe\n0.246785 0.487582 0.673931 Fe\n0.746785 0.987582 0.826069 Fe\n0.248613 0.509040 0.165513 Si\n0.748613 0.009040 0.334487 Si\n0.248613 0.990960 0.665513 Si\n0.748613 0.490960 0.834487 Si\n0.182598 0.282691 0.089997 O\n0.137046 0.738324 0.104450 O\n0.569758 0.528837 0.180539 O\n0.616032 0.988872 0.201900 O\n0.116032 0.488872 0.298100 O\n0.069758 0.028837 0.319461 O\n0.637046 0.238324 0.395550 O\n0.682598 0.782691 0.410003 O\n0.182598 0.217309 0.589997 O\n0.137046 0.761676 0.604450 O\n0.569758 0.971163 0.680539 O\n0.616032 0.511128 0.701900 O\n0.116032 0.011128 0.798100 O\n0.069758 0.471163 0.819461 O\n0.637046 0.261676 0.895550 O\n0.682598 0.717309 0.910003 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.933696795885971,
"density_atomic": 0.07985449996586913,
"volume": 350.637722507405,
"volume_molar": 7.54139185966219,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.55532922,
"energy_per_atom": -7.555547472142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.53932922,
"band_gap": 2.6029,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9984772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.030000Z",
"spacegroup": 33
},
{
"id": "mp-1192537",
"created_at": "2022-09-04T14:47:28.736621Z",
"structure_string": "Nb6 Pb3 O18\n1.0\n5.005380 -5.334059 0.000000\n5.005380 5.334059 0.000000\n-0.678939 0.000000 7.283204\nNb Pb O\n6 3 18\ndirect\n0.541935 0.839532 0.200592 Nb\n0.839532 0.200592 0.541935 Nb\n0.200592 0.541935 0.839532 Nb\n0.152262 0.810764 0.507541 Nb\n0.810764 0.507541 0.152262 Nb\n0.507541 0.152262 0.810764 Nb\n0.994268 0.994268 0.994268 Pb\n0.357838 0.357838 0.357838 Pb\n0.685995 0.685995 0.685995 Pb\n0.400955 0.675828 0.955832 O\n0.675828 0.955832 0.400955 O\n0.955832 0.400955 0.675828 O\n0.953420 0.674272 0.389153 O\n0.674272 0.389153 0.953420 O\n0.389153 0.953420 0.674272 O\n0.769091 0.053909 0.769633 O\n0.053909 0.769633 0.769091 O\n0.769633 0.769091 0.053909 O\n0.052680 0.516364 0.050220 O\n0.516364 0.050220 0.052680 O\n0.050220 0.052680 0.516364 O\n0.579889 0.291612 0.580698 O\n0.291612 0.580698 0.579889 O\n0.580698 0.579889 0.291612 O\n0.295573 0.845236 0.294706 O\n0.845236 0.294706 0.295573 O\n0.294706 0.295573 0.845236 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 6.263830644635459,
"density_atomic": 0.06942508575227686,
"volume": 388.9084141190925,
"volume_molar": 8.674300787309432,
"formula_full": "Nb6 Pb3 O18",
"formula_reduced": "Nb2PbO6",
"formula_anonymous": "AB2C6",
"energy": -234.91164709000003,
"energy_per_atom": -8.700431373703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.54564709,
"band_gap": 2.603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.004000Z",
"spacegroup": 146
},
{
"id": "mp-1196478",
"created_at": "2022-09-04T14:40:54.723717Z",
"structure_string": "Cs8 Hg8 C24 S24 N24\n1.0\n10.036694 0.000000 0.000000\n0.000000 11.233465 0.000000\n-7.109641 0.000000 20.029533\nCs Hg C S N\n8 8 24 24 24\ndirect\n0.468458 0.783547 0.425479 Cs\n0.531542 0.283547 0.074521 Cs\n0.531542 0.216453 0.574521 Cs\n0.468458 0.716453 0.925479 Cs\n0.916773 0.745524 0.329902 Cs\n0.083227 0.245524 0.170098 Cs\n0.083227 0.254476 0.670098 Cs\n0.916773 0.754476 0.829902 Cs\n0.975079 0.767506 0.091951 Hg\n0.024921 0.267505 0.408049 Hg\n0.024921 0.232494 0.908049 Hg\n0.975079 0.732494 0.591951 Hg\n0.417369 0.726775 0.133171 Hg\n0.582631 0.226775 0.366829 Hg\n0.582631 0.273225 0.866829 Hg\n0.417369 0.773225 0.633171 Hg\n0.192213 0.849723 0.237038 C\n0.807787 0.349723 0.262962 C\n0.807787 0.150277 0.762962 C\n0.192213 0.650277 0.737038 C\n0.193328 0.508421 0.047058 C\n0.806672 0.008421 0.452942 C\n0.806672 0.491579 0.952942 C\n0.193328 0.991579 0.547058 C\n0.690330 0.889106 0.146938 C\n0.309670 0.389106 0.353062 C\n0.309670 0.110894 0.853062 C\n0.690330 0.610894 0.646938 C\n0.553421 0.987360 0.281927 C\n0.446579 0.487360 0.218073 C\n0.446579 0.012640 0.718073 C\n0.553421 0.512640 0.781927 C\n0.185052 0.508261 0.474859 C\n0.814948 0.008261 0.025141 C\n0.814948 0.491739 0.525141 C\n0.185052 0.991739 0.974859 C\n0.753717 0.582986 0.111661 C\n0.246283 0.082986 0.388339 C\n0.246283 0.417014 0.888339 C\n0.753717 0.917014 0.611661 C\n0.184280 0.897508 0.162008 S\n0.815720 0.397508 0.337992 S\n0.815720 0.102492 0.837992 S\n0.184280 0.602492 0.662008 S\n0.205217 0.653062 0.032825 S\n0.794783 0.153062 0.467175 S\n0.794783 0.346938 0.967175 S\n0.205217 0.846938 0.532825 S\n0.525146 0.903054 0.095178 S\n0.474854 0.403054 0.404822 S\n0.474854 0.096946 0.904822 S\n0.525146 0.596946 0.595178 S\n0.495120 0.625961 0.243330 S\n0.504880 0.125961 0.256670 S\n0.504880 0.374039 0.756670 S\n0.495120 0.874039 0.743330 S\n0.826562 0.621932 0.490078 S\n0.173438 0.121932 0.009922 S\n0.173438 0.378068 0.509922 S\n0.826562 0.878068 0.990078 S\n0.928158 0.585760 0.147701 S\n0.071842 0.085760 0.352299 S\n0.071842 0.414240 0.852299 S\n0.928158 0.914240 0.647701 S\n0.200962 0.818645 0.291207 N\n0.799038 0.318645 0.208793 N\n0.799038 0.181355 0.708793 N\n0.200962 0.681355 0.791207 N\n0.821989 0.905293 0.447471 N\n0.178011 0.405293 0.052529 N\n0.178011 0.094707 0.552529 N\n0.821989 0.594707 0.947471 N\n0.809824 0.883597 0.181427 N\n0.190176 0.383597 0.318573 N\n0.190176 0.116403 0.818573 N\n0.809824 0.616403 0.681427 N\n0.584416 0.886949 0.295359 N\n0.415584 0.386949 0.204641 N\n0.415584 0.113051 0.704641 N\n0.584416 0.613051 0.795359 N\n0.198854 0.601828 0.452527 N\n0.801146 0.101828 0.047473 N\n0.801146 0.398172 0.547473 N\n0.198854 0.898172 0.952527 N\n0.629684 0.574497 0.088486 N\n0.370316 0.074497 0.411514 N\n0.370316 0.425503 0.911514 N\n0.629684 0.925503 0.588486 N\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Cs",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Cs-Hg-N-S",
"density": 2.986809251031441,
"density_atomic": 0.038967938263760375,
"volume": 2258.2667680378345,
"volume_molar": 15.454091307675125,
"formula_full": "Cs8 Hg8 C24 S24 N24",
"formula_reduced": "CsHgC3(SN)3",
"formula_anonymous": "ABC3D3E3",
"energy": -549.81927211,
"energy_per_atom": -6.2479462739772735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.08327211,
"band_gap": 2.6031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3002919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.428000Z",
"spacegroup": 14
},
{
"id": "mp-778260",
"created_at": "2022-09-04T14:46:04.989457Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n6.365260 0.000000 0.000000\n0.000000 8.265759 0.000000\n0.000000 4.128500 7.174769\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.249827 0.982234 0.301681 Li\n0.750173 0.982234 0.301681 Li\n0.250401 0.301210 0.716131 Li\n0.749599 0.301210 0.716131 Li\n0.749644 0.715359 0.983502 Li\n0.250356 0.715359 0.983502 Li\n0.000000 0.359495 0.012050 Mn\n0.500000 0.360628 0.011943 Mn\n0.000000 0.011914 0.628766 Mn\n0.500000 0.012103 0.627568 Mn\n0.000000 0.628575 0.359164 Mn\n0.500000 0.633508 0.359626 Fe\n0.000000 0.000302 0.999809 B\n0.500000 0.997533 0.000063 B\n0.251830 0.666580 0.665866 B\n0.748170 0.666580 0.665866 B\n0.251342 0.334518 0.333560 B\n0.748658 0.334518 0.333560 B\n0.500000 0.915966 0.194634 O\n0.000000 0.922569 0.193120 O\n0.254132 0.580543 0.558156 O\n0.745868 0.580543 0.558156 O\n0.000000 0.193857 0.884241 O\n0.500000 0.191104 0.888248 O\n0.249879 0.860004 0.580053 O\n0.750121 0.860004 0.580053 O\n0.250085 0.559303 0.859155 O\n0.749915 0.559303 0.859155 O\n0.250275 0.251842 0.222128 O\n0.749725 0.251842 0.222128 O\n0.000000 0.884525 0.921953 O\n0.500000 0.884143 0.920011 O\n0.252491 0.527927 0.252204 O\n0.747509 0.527927 0.252204 O\n0.749502 0.222373 0.526963 O\n0.250498 0.222373 0.526963 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.189349501195652,
"density_atomic": 0.09536646643432345,
"volume": 377.4911805586539,
"volume_molar": 6.314736180507748,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.42353058,
"energy_per_atom": -7.900653627222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.46153058,
"band_gap": 2.6031,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.0027347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.375000Z",
"spacegroup": 6
},
{
"id": "mp-755512",
"created_at": "2022-09-04T14:45:25.025355Z",
"structure_string": "Sm6 Nb2 O14\n1.0\n-6.517826 0.000000 0.000000\n0.819911 6.579912 0.000000\n-0.038730 -2.247046 -7.420541\nSm Nb O\n6 2 14\ndirect\n0.739820 0.463293 0.115664 Sm\n0.737061 0.455654 0.608099 Sm\n0.548267 0.991981 0.750004 Sm\n0.451733 0.008019 0.249996 Sm\n0.262939 0.544346 0.391901 Sm\n0.260180 0.536707 0.884336 Sm\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.711048 0.068203 0.484521 O\n0.925508 0.684555 0.954373 O\n0.710212 0.069377 0.048461 O\n0.928074 0.675310 0.391520 O\n0.915835 0.950417 0.736777 O\n0.560044 0.350522 0.834707 O\n0.546526 0.363426 0.341932 O\n0.453474 0.636574 0.658068 O\n0.439956 0.649478 0.165293 O\n0.084165 0.049583 0.263223 O\n0.071926 0.324690 0.608480 O\n0.289788 0.930623 0.951539 O\n0.074492 0.315445 0.045627 O\n0.288952 0.931797 0.515479 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sm",
"density": 6.845618902323348,
"density_atomic": 0.06912963504083282,
"volume": 318.2426753302727,
"volume_molar": 8.711373575808551,
"formula_full": "Sm6 Nb2 O14",
"formula_reduced": "Sm3NbO7",
"formula_anonymous": "AB3C7",
"energy": -198.83193528,
"energy_per_atom": -9.03781524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.21393528,
"band_gap": 2.6033000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.780000Z",
"spacegroup": 2
},
{
"id": "mp-666931",
"created_at": "2022-09-04T14:44:16.167184Z",
"structure_string": "S32\n1.0\n0.000000 7.386536 12.734745\n6.162454 0.000000 12.734745\n6.162454 7.386536 0.000000\nS\n32\ndirect\n0.867606 0.043695 0.746621 S\n0.851359 0.737775 0.041775 S\n0.746100 0.842553 0.867043 S\n0.040267 0.872288 0.850387 S\n0.128649 0.959381 0.262984 S\n0.157312 0.254180 0.962311 S\n0.260536 0.147666 0.130503 S\n0.954825 0.133747 0.152578 S\n0.769358 0.238868 0.794541 S\n0.692034 0.797618 0.240151 S\n0.793496 0.695510 0.762614 S\n0.247137 0.762957 0.697399 S\n0.230058 0.756224 0.203718 S\n0.301909 0.209130 0.752806 S\n0.209141 0.302274 0.236135 S\n0.752204 0.233088 0.305719 S\n0.862926 0.294980 0.617259 S\n0.730953 0.617464 0.293588 S\n0.623389 0.721029 0.860793 S\n0.294175 0.856596 0.726257 S\n0.146087 0.698610 0.378903 S\n0.276272 0.375432 0.705321 S\n0.378425 0.272405 0.145097 S\n0.706005 0.136555 0.273999 S\n0.028931 0.229169 0.671258 S\n0.573878 0.672984 0.227245 S\n0.670280 0.575940 0.026431 S\n0.231063 0.020995 0.573527 S\n0.971094 0.771097 0.328234 S\n0.422847 0.330484 0.768297 S\n0.326313 0.425957 0.980072 S\n0.771945 0.975415 0.426861 S\n",
"nsites": 32,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.469655559945604,
"density_atomic": 0.02760166116877462,
"volume": 1159.350511707649,
"volume_molar": 21.81803741150466,
"formula_full": "S32",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -131.70315189,
"energy_per_atom": -4.1157234965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.70315189,
"band_gap": 2.6034,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.980000Z",
"spacegroup": 5
}
]
}