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&page=11543",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11541",
"results": [
{
"id": "mp-1035940",
"created_at": "2022-09-04T14:48:16.268189Z",
"structure_string": "Na1 Y1 Mg14 O16\n1.0\n4.345724 0.000000 0.000000\n0.000000 8.633869 0.000000\n0.000000 0.000000 8.724226\nNa Y Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.267711 Mg\n0.500000 0.000000 0.732289 Mg\n0.500000 0.500000 0.253374 Mg\n0.500000 0.500000 0.746626 Mg\n0.500000 0.261528 0.000000 Mg\n0.500000 0.247831 0.500000 Mg\n0.500000 0.738472 0.000000 Mg\n0.500000 0.752169 0.500000 Mg\n0.000000 0.254196 0.260480 Mg\n0.000000 0.254196 0.739520 Mg\n0.000000 0.745804 0.260480 Mg\n0.000000 0.745804 0.739520 Mg\n0.000000 0.260889 0.000000 O\n0.000000 0.266065 0.500000 O\n0.000000 0.739111 0.000000 O\n0.000000 0.733935 0.500000 O\n0.500000 0.249197 0.247429 O\n0.500000 0.249197 0.752571 O\n0.500000 0.750803 0.247429 O\n0.500000 0.750803 0.752571 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.249057 O\n0.000000 0.000000 0.750943 O\n0.000000 0.500000 0.247140 O\n0.000000 0.500000 0.752860 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Y",
"density": 3.5923905528745945,
"density_atomic": 0.09775871301932339,
"volume": 327.33655151203504,
"volume_molar": 6.160208715932706,
"formula_full": "Na1 Y1 Mg14 O16",
"formula_reduced": "NaYMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -205.11502576,
"energy_per_atom": -6.409844555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.12302576,
"band_gap": 3.7648,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.040000Z",
"spacegroup": 47
},
{
"id": "mp-36836",
"created_at": "2022-09-04T14:48:16.269616Z",
"structure_string": "Sr12 Ru6 O27\n1.0\n4.880183 -8.452724 0.000000\n4.880183 8.452724 0.000000\n0.000000 0.000000 8.134332\nSr Ru O\n12 6 27\ndirect\n0.000000 0.673550 0.000000 Sr\n0.000000 0.655652 0.500000 Sr\n0.320951 0.986129 0.752932 Sr\n0.013871 0.334822 0.752932 Sr\n0.344348 0.344348 0.500000 Sr\n0.326450 0.326450 0.000000 Sr\n0.665178 0.679049 0.752932 Sr\n0.334822 0.013871 0.247068 Sr\n0.679049 0.665178 0.247068 Sr\n0.655652 0.000000 0.500000 Sr\n0.673550 0.000000 0.000000 Sr\n0.986129 0.320951 0.247068 Sr\n0.000000 0.000000 0.844132 Ru\n0.333333 0.666667 0.912081 Ru\n0.333333 0.666667 0.596000 Ru\n0.666667 0.333333 0.404000 Ru\n0.666667 0.333333 0.087919 Ru\n0.000000 0.000000 0.155868 Ru\n0.011145 0.836077 0.276026 O\n0.151936 0.644399 0.753145 O\n0.319261 0.824121 0.032293 O\n0.310459 0.823640 0.475834 O\n0.000000 0.166080 0.000000 O\n0.175879 0.495141 0.032293 O\n0.176360 0.486819 0.475834 O\n0.492463 0.848064 0.753145 O\n0.163923 0.175068 0.276026 O\n0.175068 0.163923 0.723974 O\n0.355601 0.507537 0.753145 O\n0.166080 0.000000 0.000000 O\n0.504859 0.680739 0.032293 O\n0.513181 0.689541 0.475834 O\n0.824932 0.988855 0.276026 O\n0.507537 0.355601 0.246855 O\n0.486819 0.176360 0.524166 O\n0.495141 0.175879 0.967707 O\n0.833920 0.833920 0.000000 O\n0.689541 0.513181 0.524166 O\n0.680739 0.504859 0.967707 O\n0.644399 0.151936 0.246855 O\n0.988855 0.824932 0.723974 O\n0.848064 0.492463 0.246855 O\n0.824121 0.319261 0.967707 O\n0.823640 0.310459 0.524166 O\n0.836077 0.011145 0.723974 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 5.17104406482871,
"density_atomic": 0.06705448445666219,
"volume": 671.096055165167,
"volume_molar": 8.980966461523023,
"formula_full": "Sr12 Ru6 O27",
"formula_reduced": "Sr4Ru2O9",
"formula_anonymous": "A2B4C9",
"energy": -319.80014145,
"energy_per_atom": -7.1066698100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.25114145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.960000Z",
"spacegroup": 150
},
{
"id": "mp-1037357",
"created_at": "2022-09-04T14:48:16.271969Z",
"structure_string": "Mg30 Fe1 Cu1 O32\n1.0\n8.534529 0.000000 0.000000\n0.000000 8.534529 0.000000\n0.000000 0.000000 8.524841\nMg Fe Cu O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254675 0.254675 0.000000 Mg\n0.745325 0.254675 0.000000 Mg\n0.254675 0.745325 0.000000 Mg\n0.745325 0.745325 0.000000 Mg\n0.250951 0.250951 0.500000 Mg\n0.749049 0.250951 0.500000 Mg\n0.250951 0.749049 0.500000 Mg\n0.749049 0.749049 0.500000 Mg\n0.252564 0.000000 0.251318 Mg\n0.747436 0.000000 0.251318 Mg\n0.252765 0.500000 0.248162 Mg\n0.747235 0.500000 0.248162 Mg\n0.252564 0.000000 0.748682 Mg\n0.747436 0.000000 0.748682 Mg\n0.252765 0.500000 0.751838 Mg\n0.747235 0.500000 0.751838 Mg\n0.000000 0.252564 0.251318 Mg\n0.500000 0.252765 0.248162 Mg\n0.000000 0.747436 0.251318 Mg\n0.500000 0.747235 0.248162 Mg\n0.000000 0.252564 0.748682 Mg\n0.500000 0.252765 0.751838 Mg\n0.000000 0.747436 0.748682 Mg\n0.500000 0.747235 0.751838 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.245784 O\n0.500000 0.000000 0.250592 O\n0.000000 0.500000 0.250592 O\n0.500000 0.500000 0.261712 O\n0.000000 0.000000 0.754216 O\n0.500000 0.000000 0.749408 O\n0.000000 0.500000 0.749408 O\n0.500000 0.500000 0.738288 O\n0.249104 0.249104 0.249349 O\n0.750896 0.249104 0.249349 O\n0.249104 0.750896 0.249349 O\n0.750896 0.750896 0.249349 O\n0.249104 0.249104 0.750651 O\n0.750896 0.249104 0.750651 O\n0.249104 0.750896 0.750651 O\n0.750896 0.750896 0.750651 O\n0.243362 0.000000 0.000000 O\n0.756638 0.000000 0.000000 O\n0.236527 0.500000 0.000000 O\n0.763473 0.500000 0.000000 O\n0.248070 0.000000 0.500000 O\n0.751930 0.000000 0.500000 O\n0.247791 0.500000 0.500000 O\n0.752209 0.500000 0.500000 O\n0.000000 0.243362 0.000000 O\n0.500000 0.236527 0.000000 O\n0.000000 0.756638 0.000000 O\n0.500000 0.763473 0.000000 O\n0.000000 0.248070 0.500000 O\n0.500000 0.247791 0.500000 O\n0.000000 0.751930 0.500000 O\n0.500000 0.752209 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mg-O",
"density": 3.638389569673152,
"density_atomic": 0.10307054430844158,
"volume": 620.9339480004894,
"volume_molar": 5.842736933627294,
"formula_full": "Mg30 Fe1 Cu1 O32",
"formula_reduced": "Mg30FeCuO32",
"formula_anonymous": "ABC30D32",
"energy": -405.83951477,
"energy_per_atom": -6.34124241828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.59951477,
"band_gap": 0.0129999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.206000Z",
"spacegroup": 123
},
{
"id": "mp-1177533",
"created_at": "2022-09-04T14:48:16.274157Z",
"structure_string": "Li6 P10 W8 O48\n1.0\n0.000000 8.573093 0.000000\n-8.576019 4.286546 0.005719\n-1.337183 -4.286546 13.507163\nLi P W O\n6 10 8 48\ndirect\n0.942259 0.863858 0.281540 Li\n0.475423 0.363858 0.781540 Li\n0.528011 0.635565 0.221431 Li\n0.973695 0.555803 0.030737 Li\n0.057855 0.135565 0.721431 Li\n0.501239 0.055803 0.530737 Li\n0.291527 0.877037 0.606588 P\n0.809341 0.941008 0.045029 P\n0.854208 0.750672 0.749932 P\n0.563192 0.622554 0.897218 P\n0.708561 0.556729 0.457895 P\n0.294680 0.441008 0.545029 P\n0.438024 0.377037 0.106588 P\n0.145053 0.250672 0.249932 P\n0.192603 0.056729 0.957895 P\n0.711471 0.122554 0.397218 P\n0.524345 0.993761 0.180360 W\n0.188998 0.717374 0.980711 W\n0.926950 0.779668 0.521166 W\n0.662253 0.493761 0.680360 W\n0.343271 0.505773 0.321771 W\n0.074340 0.217374 0.480711 W\n0.814548 0.279668 0.021166 W\n0.472728 0.005773 0.821771 W\n0.109484 0.941098 0.926794 O\n0.294436 0.987546 0.529375 O\n0.304921 0.948575 0.708013 O\n0.685231 0.891259 0.765527 O\n0.370838 0.978869 0.044659 O\n0.106997 0.872025 0.577943 O\n0.552779 0.784425 0.890669 O\n0.761418 0.907454 0.135589 O\n0.886999 0.805147 0.660177 O\n0.593439 0.803524 0.231831 O\n0.949631 0.770841 0.402074 O\n0.023681 0.702742 0.843039 O\n0.451351 0.715835 0.615076 O\n0.950611 0.780080 0.023018 O\n0.721403 0.710474 0.483696 O\n0.397917 0.625350 0.920453 O\n0.320443 0.730078 0.099476 O\n0.164768 0.693725 0.269502 O\n0.820381 0.605701 0.729065 O\n0.557058 0.549983 0.797026 O\n0.748848 0.516632 0.979752 O\n0.534213 0.594676 0.367499 O\n0.122650 0.552828 0.573409 O\n0.303305 0.517234 0.456225 O\n0.694953 0.478869 0.544659 O\n0.876212 0.441098 0.426794 O\n0.466716 0.407454 0.635589 O\n0.247393 0.487546 0.029375 O\n0.454517 0.448575 0.208013 O\n0.189037 0.391259 0.265527 O\n0.834868 0.303524 0.731831 O\n0.681600 0.270841 0.902074 O\n0.598920 0.372025 0.077943 O\n0.292327 0.280080 0.523018 O\n0.051820 0.210474 0.983696 O\n0.553465 0.284425 0.390669 O\n0.968031 0.305147 0.160177 O\n0.048955 0.230078 0.599476 O\n0.411009 0.193725 0.769502 O\n0.116616 0.202742 0.343039 O\n0.238611 0.094676 0.867499 O\n0.447891 0.215835 0.115076 O\n0.897186 0.125350 0.420453 O\n0.635686 0.017234 0.956225 O\n0.302984 0.105701 0.229065 O\n0.689985 0.049983 0.297026 O\n0.714270 0.016632 0.479752 O\n0.897931 0.052828 0.073409 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.331144457900417,
"density_atomic": 0.07250596854262448,
"volume": 993.0216980368033,
"volume_molar": 8.305717282377563,
"formula_full": "Li6 P10 W8 O48",
"formula_reduced": "Li3P5(WO6)4",
"formula_anonymous": "A3B4C5D24",
"energy": -585.65257412,
"energy_per_atom": -8.134063529444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.17257412,
"band_gap": 3.516,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.841000Z",
"spacegroup": 9
},
{
"id": "mp-1102900",
"created_at": "2022-09-04T14:48:16.292972Z",
"structure_string": "Ag8 S4\n1.0\n4.553498 0.000000 -0.088023\n0.000000 7.021124 0.000000\n0.416492 0.000000 8.289812\nAg S\n8 4\ndirect\n0.744262 0.539734 0.231205 Ag\n0.244262 0.960266 0.731205 Ag\n0.255738 0.460266 0.768795 Ag\n0.755738 0.039734 0.268795 Ag\n0.231660 0.823727 0.071263 Ag\n0.731660 0.676273 0.571263 Ag\n0.768340 0.176273 0.928737 Ag\n0.268340 0.323727 0.428737 Ag\n0.423557 0.784082 0.345072 S\n0.923557 0.715918 0.845072 S\n0.576443 0.215918 0.654928 S\n0.076443 0.284082 0.154928 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 6.2043284854890866,
"density_atomic": 0.04523381160131243,
"volume": 265.288278285437,
"volume_molar": 13.31336128177461,
"formula_full": "Ag8 S4",
"formula_reduced": "Ag2S",
"formula_anonymous": "AB2",
"energy": -41.3906974,
"energy_per_atom": -3.4492247833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.3786974,
"band_gap": 1.1839999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.230000Z",
"spacegroup": 14
},
{
"id": "mp-1094520",
"created_at": "2022-09-04T14:48:16.293708Z",
"structure_string": "Mg3 Sb1\n1.0\n0.000000 3.650817 3.650817\n3.650817 0.000000 3.650817\n3.650817 3.650817 0.000000\nMg Sb\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 3.3216899515789575,
"density_atomic": 0.041101701721122715,
"volume": 97.31957151409978,
"volume_molar": 14.651803959019881,
"formula_full": "Mg3 Sb1",
"formula_reduced": "Mg3Sb",
"formula_anonymous": "AB3",
"energy": -9.27610197,
"energy_per_atom": -2.3190254925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.08410197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.945000Z",
"spacegroup": 225
},
{
"id": "mp-1209536",
"created_at": "2022-09-04T14:48:16.293476Z",
"structure_string": "Rb3 As1 F6\n1.0\n-4.391672 -7.584608 1.148789\n-2.641888 6.580054 -0.552520\n0.737330 1.368953 -6.963056\nRb As F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 As\n0.050831 0.265582 0.782525 F\n0.949169 0.734418 0.217475 F\n0.790878 0.719333 0.793546 F\n0.209122 0.280667 0.206454 F\n0.783349 0.995579 0.064080 F\n0.216651 0.004421 0.935920 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"As",
"F"
],
"chemical_system": "As-F-Rb",
"density": 2.2355293858626397,
"density_atomic": 0.030231768447674685,
"volume": 330.7778708780486,
"volume_molar": 19.919908987207133,
"formula_full": "Rb3 As1 F6",
"formula_reduced": "Rb3AsF6",
"formula_anonymous": "AB3C6",
"energy": -46.22670178,
"energy_per_atom": -4.622670178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.45470178,
"band_gap": 3.9487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.172000Z",
"spacegroup": 12
},
{
"id": "mp-767469",
"created_at": "2022-09-04T14:48:16.296654Z",
"structure_string": "Ni9 S10\n1.0\n5.948819 0.000000 0.000000\n-0.100294 6.137827 0.000000\n-2.811009 -1.439637 7.123829\nNi S\n9 10\ndirect\n0.086724 0.720860 0.688259 Ni\n0.186443 0.396955 0.886177 Ni\n0.402900 0.811321 0.312967 Ni\n0.597100 0.188679 0.687033 Ni\n0.500000 0.500000 0.500000 Ni\n0.684114 0.896146 0.900738 Ni\n0.813557 0.603045 0.113823 Ni\n0.913276 0.279140 0.311741 Ni\n0.315886 0.103854 0.099262 Ni\n0.476716 0.546897 0.801311 S\n0.710885 0.847589 0.608545 S\n0.877093 0.364164 0.596803 S\n0.313296 0.052062 0.797754 S\n0.122907 0.635836 0.403197 S\n0.082011 0.751911 0.996803 S\n0.289115 0.152411 0.391455 S\n0.523284 0.453103 0.198689 S\n0.686704 0.947938 0.202246 S\n0.917989 0.248089 0.003197 S\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.419284329152718,
"density_atomic": 0.07304571026443958,
"volume": 260.11109935431296,
"volume_molar": 8.244345545000094,
"formula_full": "Ni9 S10",
"formula_reduced": "Ni9S10",
"formula_anonymous": "A9B10",
"energy": -103.81157812,
"energy_per_atom": -5.463767269473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.78157812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0270951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.872000Z",
"spacegroup": 2
},
{
"id": "mp-1246592",
"created_at": "2022-09-04T14:48:16.300072Z",
"structure_string": "Mg2 Fe10 N8\n1.0\n7.264896 0.000000 0.000000\n0.000000 6.044209 0.000000\n0.000000 0.000000 4.538883\nMg Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.723712 Mg\n0.250000 0.750000 0.276288 Mg\n0.574464 0.466417 0.253713 Fe\n0.925536 0.466417 0.253713 Fe\n0.574464 0.033583 0.253713 Fe\n0.925536 0.033583 0.253713 Fe\n0.425536 0.533583 0.746287 Fe\n0.074464 0.533583 0.746287 Fe\n0.425536 0.966417 0.746287 Fe\n0.074464 0.966417 0.746287 Fe\n0.750000 0.750000 0.687913 Fe\n0.250000 0.250000 0.312087 Fe\n0.750000 0.966007 0.979190 N\n0.750000 0.533993 0.979190 N\n0.250000 0.033993 0.020810 N\n0.250000 0.466007 0.020810 N\n0.526211 0.750000 0.455631 N\n0.973789 0.750000 0.455631 N\n0.473789 0.250000 0.544369 N\n0.026211 0.250000 0.544369 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 5.9914058208084295,
"density_atomic": 0.1003487883295784,
"volume": 199.3048479500662,
"volume_molar": 6.00120924252848,
"formula_full": "Mg2 Fe10 N8",
"formula_reduced": "MgFe5N4",
"formula_anonymous": "AB4C5",
"energy": -157.6058717,
"energy_per_atom": -7.8802935849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.7178717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7071128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.517000Z",
"spacegroup": 59
},
{
"id": "mp-1205966",
"created_at": "2022-09-04T14:48:16.307525Z",
"structure_string": "Sr2 Zn3 As2 O2\n1.0\n4.131915 0.000000 0.000000\n0.000000 4.131915 0.000000\n-2.065957 -2.065957 9.559843\nSr Zn As O\n2 3 2 2\ndirect\n0.414950 0.414950 0.829899 Sr\n0.585050 0.585050 0.170101 Sr\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.168344 0.168344 0.336689 As\n0.831656 0.831656 0.663311 As\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Sr-Zn",
"density": 5.629415625667955,
"density_atomic": 0.05514282250140203,
"volume": 163.21253776538498,
"volume_molar": 10.920987513555156,
"formula_full": "Sr2 Zn3 As2 O2",
"formula_reduced": "Sr2Zn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -39.455840120000005,
"energy_per_atom": -4.383982235555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.08184012,
"band_gap": 0.6225999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.326000Z",
"spacegroup": 139
},
{
"id": "mp-1291005",
"created_at": "2022-09-04T14:48:16.311474Z",
"structure_string": "Mg4 Fe2 W2 O12\n1.0\n5.232080 -0.004687 -0.001178\n-0.005012 5.335661 0.001230\n0.026203 0.002259 7.891819\nMg Fe W O\n4 2 2 12\ndirect\n0.002151 0.039447 0.272441 Mg\n0.499383 0.539811 0.227993 Mg\n0.997987 0.960459 0.727656 Mg\n0.500569 0.460073 0.772015 Mg\n0.999821 0.499939 0.499835 Fe\n0.499993 0.999966 0.000201 Fe\n0.999961 0.500057 0.999972 W\n0.500012 0.999975 0.500048 W\n0.658769 0.299460 0.404418 O\n0.841770 0.798250 0.096551 O\n0.341263 0.700418 0.595491 O\n0.158295 0.201770 0.903497 O\n0.180443 0.173928 0.545220 O\n0.319798 0.674541 0.954055 O\n0.819502 0.826248 0.454702 O\n0.680201 0.325740 0.045929 O\n0.129161 0.402217 0.224819 O\n0.371731 0.902549 0.274915 O\n0.628314 0.097406 0.725088 O\n0.870881 0.597748 0.775152 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Mg-O-W",
"density": 5.792954367665438,
"density_atomic": 0.09078003470906168,
"volume": 220.31276000386455,
"volume_molar": 6.633772259836852,
"formula_full": "Mg4 Fe2 W2 O12",
"formula_reduced": "Mg2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -156.82029201,
"energy_per_atom": -7.8410146005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.18829201,
"band_gap": 2.4521,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.99937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:05.948000Z",
"spacegroup": 14
},
{
"id": "mp-24619",
"created_at": "2022-09-04T14:48:16.313659Z",
"structure_string": "Fe4 H40 N8 O4 F20\n1.0\n7.865476 0.000000 0.000000\n0.000000 8.231534 0.000000\n0.000000 0.000000 10.749526\nFe H N O F\n4 40 8 4 20\ndirect\n0.750000 0.799963 0.000000 Fe\n0.250000 0.700037 0.500000 Fe\n0.250000 0.200037 0.000000 Fe\n0.750000 0.299963 0.500000 Fe\n0.647579 0.615850 0.520906 H\n0.147579 0.884150 0.979094 H\n0.852421 0.615850 0.479094 H\n0.352421 0.884150 0.020906 H\n0.352421 0.384150 0.479094 H\n0.852421 0.115850 0.020906 H\n0.147579 0.384150 0.520906 H\n0.647579 0.115850 0.979094 H\n0.901889 0.505696 0.880867 H\n0.401889 0.994304 0.619133 H\n0.598111 0.505696 0.119133 H\n0.098111 0.994304 0.380867 H\n0.098111 0.494304 0.119133 H\n0.598111 0.005696 0.380867 H\n0.401889 0.494304 0.880867 H\n0.901889 0.005696 0.619133 H\n0.043309 0.371188 0.816683 H\n0.543309 0.128812 0.683317 H\n0.974670 0.439942 0.243354 H\n0.456691 0.371188 0.183317 H\n0.956691 0.628812 0.183317 H\n0.456691 0.871188 0.316683 H\n0.543309 0.628812 0.816683 H\n0.043309 0.871188 0.683317 H\n0.866060 0.421474 0.740031 H\n0.366060 0.078526 0.759969 H\n0.633940 0.421474 0.259969 H\n0.133940 0.078526 0.240031 H\n0.133940 0.578526 0.259969 H\n0.633940 0.921474 0.240031 H\n0.366060 0.578526 0.740031 H\n0.866060 0.921474 0.759969 H\n0.025330 0.560058 0.756646 H\n0.525330 0.939942 0.743354 H\n0.474670 0.560058 0.243354 H\n0.974670 0.939942 0.256646 H\n0.025330 0.060058 0.743354 H\n0.525330 0.439942 0.756646 H\n0.474670 0.060058 0.256646 H\n0.956691 0.128812 0.316683 H\n0.958932 0.965945 0.700937 N\n0.958932 0.465945 0.799063 N\n0.458932 0.034055 0.700937 N\n0.541068 0.465945 0.200937 N\n0.458932 0.534055 0.799063 N\n0.041068 0.034055 0.299063 N\n0.041068 0.534055 0.200937 N\n0.541068 0.965945 0.299063 N\n0.750000 0.047848 0.000000 O\n0.250000 0.452152 0.500000 O\n0.250000 0.952152 0.000000 O\n0.750000 0.547848 0.500000 O\n0.983959 0.294737 0.556913 F\n0.483959 0.205263 0.943087 F\n0.516041 0.294737 0.443087 F\n0.016041 0.205263 0.056913 F\n0.016041 0.705263 0.443087 F\n0.516041 0.794737 0.056913 F\n0.672305 0.804944 0.822851 F\n0.983959 0.794737 0.943087 F\n0.750000 0.062131 0.500000 F\n0.250000 0.437869 0.000000 F\n0.250000 0.937869 0.500000 F\n0.750000 0.562131 0.000000 F\n0.327695 0.195056 0.177149 F\n0.672305 0.304944 0.677149 F\n0.172305 0.195056 0.822851 F\n0.827695 0.304944 0.322851 F\n0.172305 0.695056 0.677149 F\n0.827695 0.804944 0.177149 F\n0.327695 0.695056 0.322851 F\n0.483959 0.705263 0.556913 F\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Fe",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O",
"density": 1.9557703881874215,
"density_atomic": 0.10919895723580926,
"volume": 695.977341943679,
"volume_molar": 5.514833577573009,
"formula_full": "Fe4 H40 N8 O4 F20",
"formula_reduced": "FeH10N2OF5",
"formula_anonymous": "ABC2D5E10",
"energy": -404.1421486100001,
"energy_per_atom": -5.31765985013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.2421486100001,
"band_gap": 3.3271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9989534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.697000Z",
"spacegroup": 60
}
]
}