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=-volume_molar&page=11481",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11479",
"results": [
{
"id": "mp-1194718",
"created_at": "2022-09-04T14:42:53.777401Z",
"structure_string": "B2 H34 C10 N4\n1.0\n6.311276 0.061307 1.477133\n1.576245 7.475900 2.892190\n-0.091147 -0.016183 10.428791\nB H C N\n2 34 10 4\ndirect\n0.024805 0.699668 0.233333 B\n0.975195 0.300332 0.766667 B\n0.721101 0.961893 0.105399 H\n0.278899 0.038107 0.894601 H\n0.909710 0.053648 0.146471 H\n0.090290 0.946352 0.853529 H\n0.749275 0.949117 0.460221 H\n0.250725 0.050883 0.539779 H\n0.938025 0.735964 0.491200 H\n0.061975 0.264036 0.508800 H\n0.023162 0.931840 0.372229 H\n0.976838 0.068160 0.627771 H\n0.587546 0.710843 0.274350 H\n0.412454 0.289157 0.725650 H\n0.690072 0.614334 0.436874 H\n0.309928 0.385666 0.563126 H\n0.499836 0.826809 0.401604 H\n0.500164 0.173191 0.598396 H\n0.707167 0.371394 0.111417 H\n0.292833 0.628606 0.888583 H\n0.506345 0.386766 0.256727 H\n0.493655 0.613234 0.743273 H\n0.775851 0.263350 0.282252 H\n0.224149 0.736650 0.717748 H\n0.343221 0.061838 0.161722 H\n0.656779 0.938162 0.838278 H\n0.262120 0.271258 0.196845 H\n0.737880 0.728742 0.803155 H\n0.431517 0.254743 0.040580 H\n0.568483 0.745257 0.959420 H\n0.070913 0.562598 0.328602 H\n0.929087 0.437402 0.671398 H\n0.173746 0.778448 0.188691 H\n0.826254 0.221552 0.811309 H\n0.962202 0.671757 0.142124 H\n0.037798 0.328243 0.857876 H\n0.759735 0.003417 0.185156 C\n0.240265 0.996583 0.814844 C\n0.886824 0.864848 0.413656 C\n0.113176 0.135152 0.586344 C\n0.636368 0.739892 0.356832 C\n0.363632 0.260108 0.643168 C\n0.646983 0.297137 0.218431 C\n0.353017 0.702863 0.781569 C\n0.396005 0.182728 0.152275 C\n0.603995 0.817272 0.847725 C\n0.822419 0.829201 0.299336 N\n0.177581 0.170799 0.700664 N\n0.582979 0.135136 0.225807 N\n0.417021 0.864864 0.774193 N\n",
"nsites": 50,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.78263387946452,
"density_atomic": 0.10156483028670976,
"volume": 492.29639688122177,
"volume_molar": 5.929356395319085,
"formula_full": "B2 H34 C10 N4",
"formula_reduced": "BH17C5N2",
"formula_anonymous": "AB2C5D17",
"energy": -262.44041773000004,
"energy_per_atom": -5.2488083546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.99641773,
"band_gap": 4.2447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.897000Z",
"spacegroup": 2
},
{
"id": "mp-755577",
"created_at": "2022-09-04T14:42:45.803843Z",
"structure_string": "Li3 Mn4 Co1 O8\n1.0\n3.064658 5.187639 0.000000\n-3.064658 5.187639 0.000000\n0.000000 3.612964 4.954298\nLi Mn Co O\n3 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.252540 0.252540 0.205019 O\n0.763027 0.263278 0.234223 O\n0.263278 0.763027 0.234223 O\n0.746279 0.746279 0.273382 O\n0.253721 0.253721 0.726618 O\n0.736722 0.236973 0.765777 O\n0.236973 0.736722 0.765777 O\n0.747460 0.747460 0.794981 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.5063504591452075,
"density_atomic": 0.10156781229533844,
"volume": 157.5302218135335,
"volume_molar": 5.929182310719508,
"formula_full": "Li3 Mn4 Co1 O8",
"formula_reduced": "Li3Mn4CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.14478366,
"energy_per_atom": -7.57154897875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.33878366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.037000Z",
"spacegroup": 12
},
{
"id": "mp-1037838",
"created_at": "2022-09-04T14:39:49.384372Z",
"structure_string": "Mg30 Mn1 Nb1 O32\n1.0\n8.566464 0.000000 0.000000\n0.000000 8.566464 0.000000\n0.000000 0.000000 8.586268\nMg Mn Nb O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.252721 0.248921 Mg\n0.000000 0.252721 0.751079 Mg\n0.000000 0.747279 0.248921 Mg\n0.000000 0.747279 0.751079 Mg\n0.500000 0.250053 0.249892 Mg\n0.500000 0.250053 0.750108 Mg\n0.500000 0.749947 0.249892 Mg\n0.500000 0.749947 0.750108 Mg\n0.252721 0.000000 0.248921 Mg\n0.252721 0.000000 0.751079 Mg\n0.250053 0.500000 0.249892 Mg\n0.250053 0.500000 0.750108 Mg\n0.747279 0.000000 0.248921 Mg\n0.747279 0.000000 0.751079 Mg\n0.749947 0.500000 0.249892 Mg\n0.749947 0.500000 0.750108 Mg\n0.250829 0.250829 0.000000 Mg\n0.251743 0.251743 0.500000 Mg\n0.250829 0.749171 0.000000 Mg\n0.251743 0.748257 0.500000 Mg\n0.749171 0.250829 0.000000 Mg\n0.748257 0.251743 0.500000 Mg\n0.749171 0.749171 0.000000 Mg\n0.748257 0.748257 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Nb\n0.257934 0.000000 0.000000 O\n0.262473 0.000000 0.500000 O\n0.251070 0.500000 0.000000 O\n0.251553 0.500000 0.500000 O\n0.742066 0.000000 0.000000 O\n0.737527 0.000000 0.500000 O\n0.748930 0.500000 0.000000 O\n0.748447 0.500000 0.500000 O\n0.249486 0.249486 0.250071 O\n0.249486 0.249486 0.749929 O\n0.249486 0.750514 0.250071 O\n0.249486 0.750514 0.749929 O\n0.750514 0.249486 0.250071 O\n0.750514 0.249486 0.749929 O\n0.750514 0.750514 0.250071 O\n0.750514 0.750514 0.749929 O\n0.000000 0.000000 0.242513 O\n0.000000 0.000000 0.757487 O\n0.000000 0.500000 0.249420 O\n0.000000 0.500000 0.750580 O\n0.500000 0.000000 0.249420 O\n0.500000 0.000000 0.750580 O\n0.500000 0.500000 0.249896 O\n0.500000 0.500000 0.750104 O\n0.000000 0.257934 0.000000 O\n0.000000 0.262473 0.500000 O\n0.000000 0.742066 0.000000 O\n0.000000 0.737527 0.500000 O\n0.500000 0.251070 0.000000 O\n0.500000 0.251553 0.500000 O\n0.500000 0.748930 0.000000 O\n0.500000 0.748447 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mg-Mn-Nb-O",
"density": 3.6604625563343602,
"density_atomic": 0.10157161220702554,
"volume": 630.0973137017237,
"volume_molar": 5.928960493140088,
"formula_full": "Mg30 Mn1 Nb1 O32",
"formula_reduced": "Mg30MnNbO32",
"formula_anonymous": "ABC30D32",
"energy": -413.88786938,
"energy_per_atom": -6.4669979590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.23586938,
"band_gap": 0.2130999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0054253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.823000Z",
"spacegroup": 123
},
{
"id": "mp-740717",
"created_at": "2022-09-04T14:43:03.527462Z",
"structure_string": "Li8 H32 S8 N8 O32\n1.0\n5.368019 0.000000 0.000000\n0.000000 9.211631 0.000000\n0.000000 0.037879 17.520459\nLi H S N O\n8 32 8 8 32\ndirect\n0.233808 0.089177 0.660884 Li\n0.733808 0.910823 0.839116 Li\n0.766192 0.910823 0.339116 Li\n0.266192 0.089177 0.160884 Li\n0.274448 0.409577 0.913608 Li\n0.774448 0.590423 0.586392 Li\n0.725552 0.590423 0.086392 Li\n0.225552 0.409577 0.413608 Li\n0.680677 0.173303 0.754400 H\n0.180677 0.826697 0.745600 H\n0.319323 0.826697 0.245600 H\n0.819323 0.173303 0.254400 H\n0.910386 0.287314 0.728224 H\n0.410386 0.712686 0.771776 H\n0.089614 0.712686 0.271776 H\n0.589614 0.287314 0.228224 H\n0.615610 0.329921 0.707473 H\n0.115610 0.670079 0.792527 H\n0.384390 0.670079 0.292527 H\n0.884390 0.329921 0.207473 H\n0.708837 0.335760 0.800296 H\n0.208837 0.664240 0.699704 H\n0.291163 0.664240 0.199704 H\n0.791163 0.335760 0.300296 H\n0.638090 0.283911 0.013669 H\n0.138090 0.716089 0.486331 H\n0.361910 0.716089 0.986331 H\n0.861910 0.283911 0.513669 H\n0.902990 0.248294 0.963851 H\n0.402990 0.751706 0.536149 H\n0.097010 0.751706 0.036149 H\n0.597010 0.248294 0.463851 H\n0.658056 0.137381 0.957447 H\n0.158056 0.862619 0.542553 H\n0.341944 0.862619 0.042553 H\n0.841944 0.137381 0.457447 H\n0.830527 0.143715 0.040052 H\n0.330527 0.856285 0.459948 H\n0.169473 0.856285 0.959948 H\n0.669473 0.143715 0.540052 H\n0.261413 0.414638 0.603250 S\n0.761413 0.585362 0.896750 S\n0.738587 0.585362 0.396750 S\n0.238587 0.414638 0.103250 S\n0.231055 0.076187 0.852656 S\n0.731055 0.923813 0.647344 S\n0.768945 0.923813 0.147344 S\n0.268945 0.076187 0.352656 S\n0.728364 0.281295 0.748340 N\n0.228364 0.718705 0.751660 N\n0.271636 0.718705 0.251660 N\n0.771636 0.281295 0.248340 N\n0.758126 0.204041 0.994436 N\n0.258126 0.795959 0.505564 N\n0.241874 0.795959 0.005564 N\n0.741874 0.204041 0.494436 N\n0.217932 0.371217 0.522847 O\n0.717932 0.628783 0.977153 O\n0.782068 0.628783 0.477153 O\n0.282068 0.371217 0.022847 O\n0.174848 0.296321 0.655124 O\n0.674848 0.703679 0.844876 O\n0.825152 0.703679 0.344876 O\n0.325152 0.296321 0.155124 O\n0.532417 0.440124 0.617160 O\n0.032417 0.559876 0.882840 O\n0.467583 0.559876 0.382840 O\n0.967583 0.440124 0.117160 O\n0.118574 0.550334 0.620321 O\n0.618574 0.449666 0.879679 O\n0.881426 0.449666 0.379679 O\n0.381426 0.550334 0.120321 O\n0.234830 0.060248 0.769000 O\n0.734830 0.939752 0.731000 O\n0.765170 0.939752 0.231000 O\n0.265170 0.060248 0.269000 O\n0.156796 0.226050 0.873894 O\n0.656796 0.773950 0.626106 O\n0.843204 0.773950 0.126106 O\n0.343204 0.226050 0.373894 O\n0.484135 0.042057 0.884248 O\n0.984135 0.957943 0.615752 O\n0.515865 0.957943 0.115752 O\n0.015865 0.042057 0.384248 O\n0.048158 0.969952 0.885960 O\n0.548158 0.030048 0.614040 O\n0.951842 0.030048 0.114040 O\n0.451842 0.969952 0.385960 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-S",
"density": 1.8560058217735227,
"density_atomic": 0.10157494961138654,
"volume": 866.3553399403825,
"volume_molar": 5.928765687839356,
"formula_full": "Li8 H32 S8 N8 O32",
"formula_reduced": "LiH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy": -512.32363771,
"energy_per_atom": -5.8218595194318175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.45163771,
"band_gap": 5.2707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.558000Z",
"spacegroup": 14
},
{
"id": "mp-542728",
"created_at": "2022-09-04T14:39:58.833981Z",
"structure_string": "Co21 B6 Mo2\n1.0\n0.000000 5.226290 5.226290\n5.226290 0.000000 5.226290\n5.226290 5.226290 0.000000\nCo B Mo\n21 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.617995 0.617995 0.146014 Co\n0.617995 0.146014 0.617995 Co\n0.146014 0.617995 0.617995 Co\n0.617995 0.617995 0.617995 Co\n0.382005 0.382005 0.853986 Co\n0.382005 0.853986 0.382005 Co\n0.853986 0.382005 0.382005 Co\n0.382005 0.382005 0.382005 Co\n0.000000 0.000000 0.338576 Co\n0.661424 0.000000 0.338576 Co\n0.000000 0.661424 0.338576 Co\n0.661424 0.338576 0.000000 Co\n0.000000 0.338576 0.000000 Co\n0.000000 0.338576 0.661424 Co\n0.338576 0.661424 0.000000 Co\n0.338576 0.000000 0.661424 Co\n0.338576 0.000000 0.000000 Co\n0.000000 0.000000 0.661424 Co\n0.000000 0.661424 0.000000 Co\n0.661424 0.000000 0.000000 Co\n0.725381 0.725381 0.274619 B\n0.274619 0.725381 0.274619 B\n0.725381 0.274619 0.274619 B\n0.274619 0.274619 0.725381 B\n0.725381 0.274619 0.725381 B\n0.274619 0.725381 0.725381 B\n0.750000 0.750000 0.750000 Mo\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Co",
"B",
"Mo"
],
"chemical_system": "B-Co-Mo",
"density": 8.691383424805787,
"density_atomic": 0.10157515383979313,
"volume": 285.50289026132833,
"volume_molar": 5.928753767381215,
"formula_full": "Co21 B6 Mo2",
"formula_reduced": "Co21(B3Mo)2",
"formula_anonymous": "A2B6C21",
"energy": -217.20022615,
"energy_per_atom": -7.489662970689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.20022615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9562286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.815000Z",
"spacegroup": 225
},
{
"id": "mp-1246960",
"created_at": "2022-09-04T14:40:19.637462Z",
"structure_string": "Hf1 Mn1 N2\n1.0\n3.153301 -0.000153 -0.004175\n1.575782 4.668683 0.018149\n-0.006123 13.465007 2.733224\nHf Mn N\n1 1 2\ndirect\n0.000000 0.999976 0.499999 Hf\n0.000000 0.999974 0.999996 Mn\n0.000000 0.000130 0.256665 N\n0.000000 0.999819 0.743339 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"N"
],
"chemical_system": "Hf-Mn-N",
"density": 11.024432098581796,
"density_atomic": 0.10157636930084284,
"volume": 39.379237784656766,
"volume_molar": 5.92868282401784,
"formula_full": "Hf1 Mn1 N2",
"formula_reduced": "HfMnN2",
"formula_anonymous": "ABC2",
"energy": -40.25915864,
"energy_per_atom": -10.06478966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.53715864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0090599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.034000Z",
"spacegroup": 166
},
{
"id": "mp-1280939",
"created_at": "2022-09-04T14:44:26.421337Z",
"structure_string": "Li2 Cr4 O6\n1.0\n2.652731 4.516739 0.024860\n-2.652673 4.516706 -0.024929\n-1.985488 -0.000051 4.911252\nLi Cr O\n2 4 6\ndirect\n0.914826 0.914836 0.749999 Li\n0.083474 0.083521 0.249991 Li\n0.753039 0.753038 0.250002 Cr\n0.413988 0.414025 0.249988 Cr\n0.243972 0.243873 0.750077 Cr\n0.585607 0.585650 0.749919 Cr\n0.001030 0.520034 0.030723 O\n0.520003 0.001088 0.469263 O\n0.167902 0.644877 0.481448 O\n0.358456 0.812725 0.002441 O\n0.644919 0.167899 0.018592 O\n0.812782 0.358434 0.497557 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.467968949495887,
"density_atomic": 0.10157868590274279,
"volume": 118.13501910715289,
"volume_molar": 5.928547614571368,
"formula_full": "Li2 Cr4 O6",
"formula_reduced": "LiCr2O3",
"formula_anonymous": "AB2C3",
"energy": -98.19968991,
"energy_per_atom": -8.183307492500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.08168991,
"band_gap": 1.3519000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.156000Z",
"spacegroup": 5
},
{
"id": "mp-1016874",
"created_at": "2022-09-04T14:43:23.088314Z",
"structure_string": "Si1 Hg1 O3\n1.0\n3.664827 0.000000 0.000000\n0.000000 3.664827 0.000000\n0.000000 0.000000 3.664827\nSi Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Si",
"Hg",
"O"
],
"chemical_system": "Hg-O-Si",
"density": 9.333758081494263,
"density_atomic": 0.10158031827016936,
"volume": 49.22213362928917,
"volume_molar": 5.92845234446218,
"formula_full": "Si1 Hg1 O3",
"formula_reduced": "SiHgO3",
"formula_anonymous": "ABC3",
"energy": -29.1791168,
"energy_per_atom": -5.83582336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.1181168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.881000Z",
"spacegroup": 221
},
{
"id": "mp-12763",
"created_at": "2022-09-04T14:43:08.667948Z",
"structure_string": "Tb1 B6\n1.0\n4.099750 0.000000 0.000000\n0.000000 4.099750 0.000000\n0.000000 0.000000 4.099750\nTb B\n1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.801007 0.500000 0.500000 B\n0.198993 0.500000 0.500000 B\n0.500000 0.500000 0.801007 B\n0.500000 0.500000 0.198993 B\n0.500000 0.198993 0.500000 B\n0.500000 0.801007 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Tb",
"B"
],
"chemical_system": "B-Tb",
"density": 5.392873956484563,
"density_atomic": 0.10158414190127533,
"volume": 68.90839326873439,
"volume_molar": 5.9282291972822145,
"formula_full": "Tb1 B6",
"formula_reduced": "TbB6",
"formula_anonymous": "AB6",
"energy": -47.62324627,
"energy_per_atom": -6.803320895714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.62324627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.633000Z",
"spacegroup": 221
},
{
"id": "mp-1105167",
"created_at": "2022-09-04T14:41:24.388953Z",
"structure_string": "V4 Cu4 O12\n1.0\n-3.664773 3.664773 3.664773\n3.664773 -3.664773 3.664773\n3.664773 3.664773 -3.664773\nV Cu O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.303114 0.122124 0.819009 O\n0.696886 0.877876 0.180991 O\n0.696886 0.515895 0.819009 O\n0.303114 0.484105 0.180991 O\n0.122124 0.819009 0.303114 O\n0.877876 0.180991 0.696886 O\n0.515895 0.819009 0.696886 O\n0.484105 0.180991 0.303114 O\n0.819009 0.303114 0.122124 O\n0.180991 0.696886 0.877876 O\n0.819009 0.696886 0.515895 O\n0.180991 0.303114 0.484105 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 5.481797718239921,
"density_atomic": 0.10158480865853402,
"volume": 196.87983138529862,
"volume_molar": 5.928190287036671,
"formula_full": "V4 Cu4 O12",
"formula_reduced": "VCuO3",
"formula_anonymous": "ABC3",
"energy": -146.85262775,
"energy_per_atom": -7.342631387500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.80862775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4192999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.248000Z",
"spacegroup": 204
},
{
"id": "mp-1193529",
"created_at": "2022-09-04T14:41:20.995236Z",
"structure_string": "Pr2 Be26\n1.0\n0.000000 5.165331 5.165331\n5.165331 0.000000 5.165331\n5.165331 5.165331 0.000000\nPr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.787610 0.563504 0.212390 Be\n0.212390 0.436496 0.787610 Be\n0.563504 0.787610 0.436496 Be\n0.436496 0.212390 0.563504 Be\n0.287610 0.936496 0.712390 Be\n0.712390 0.063504 0.287610 Be\n0.936496 0.287610 0.063504 Be\n0.063504 0.712390 0.936496 Be\n0.212390 0.787610 0.563504 Be\n0.787610 0.212390 0.436496 Be\n0.436496 0.563504 0.787610 Be\n0.563504 0.436496 0.212390 Be\n0.712390 0.287610 0.936496 Be\n0.287610 0.712390 0.063504 Be\n0.063504 0.936496 0.287610 Be\n0.936496 0.063504 0.712390 Be\n0.563504 0.212390 0.787610 Be\n0.436496 0.787610 0.212390 Be\n0.787610 0.436496 0.563504 Be\n0.212390 0.563504 0.436496 Be\n0.936496 0.712390 0.287610 Be\n0.063504 0.287610 0.712390 Be\n0.287610 0.063504 0.936496 Be\n0.712390 0.936496 0.063504 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pr",
"Be"
],
"chemical_system": "Be-Pr",
"density": 3.10946336422663,
"density_atomic": 0.10158593103351478,
"volume": 275.628718614218,
"volume_molar": 5.9281247892616165,
"formula_full": "Pr2 Be26",
"formula_reduced": "PrBe13",
"formula_anonymous": "AB13",
"energy": -111.0733744,
"energy_per_atom": -3.9669062285714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.0733744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.617000Z",
"spacegroup": 226
},
{
"id": "mp-1037722",
"created_at": "2022-09-04T14:42:27.219466Z",
"structure_string": "Hf1 Mg30 Al1 O32\n1.0\n8.566849 0.000000 0.000000\n0.000000 8.566849 0.000000\n0.000000 0.000000 8.584278\nHf Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251489 0.248809 Mg\n0.000000 0.251489 0.751191 Mg\n0.000000 0.748511 0.248809 Mg\n0.000000 0.748511 0.751191 Mg\n0.500000 0.250427 0.249630 Mg\n0.500000 0.250427 0.750370 Mg\n0.500000 0.749573 0.249630 Mg\n0.500000 0.749573 0.750370 Mg\n0.251489 0.000000 0.248809 Mg\n0.251489 0.000000 0.751191 Mg\n0.250427 0.500000 0.249630 Mg\n0.250427 0.500000 0.750370 Mg\n0.748511 0.000000 0.248809 Mg\n0.748511 0.000000 0.751191 Mg\n0.749573 0.500000 0.249630 Mg\n0.749573 0.500000 0.750370 Mg\n0.250841 0.250841 0.000000 Mg\n0.254358 0.254358 0.500000 Mg\n0.250841 0.749159 0.000000 Mg\n0.254358 0.745642 0.500000 Mg\n0.749159 0.250841 0.000000 Mg\n0.745642 0.254358 0.500000 Mg\n0.749159 0.749159 0.000000 Mg\n0.745642 0.745642 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.238868 0.000000 0.000000 O\n0.258897 0.000000 0.500000 O\n0.248397 0.500000 0.000000 O\n0.250766 0.500000 0.500000 O\n0.761132 0.000000 0.000000 O\n0.741103 0.000000 0.500000 O\n0.751603 0.500000 0.000000 O\n0.749234 0.500000 0.500000 O\n0.250248 0.250248 0.249721 O\n0.250248 0.250248 0.750279 O\n0.250248 0.749752 0.249721 O\n0.250248 0.749752 0.750279 O\n0.749752 0.250248 0.249721 O\n0.749752 0.250248 0.750279 O\n0.749752 0.749752 0.249721 O\n0.749752 0.749752 0.750279 O\n0.000000 0.000000 0.219969 O\n0.000000 0.000000 0.780031 O\n0.000000 0.500000 0.246576 O\n0.000000 0.500000 0.753424 O\n0.500000 0.000000 0.246576 O\n0.500000 0.000000 0.753424 O\n0.500000 0.500000 0.249510 O\n0.500000 0.500000 0.750490 O\n0.000000 0.238868 0.000000 O\n0.000000 0.258897 0.500000 O\n0.000000 0.761132 0.000000 O\n0.000000 0.741103 0.500000 O\n0.500000 0.248397 0.000000 O\n0.500000 0.250766 0.500000 O\n0.500000 0.751603 0.000000 O\n0.500000 0.749234 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Hf-Mg-O",
"density": 3.8128723199433563,
"density_atomic": 0.1015860271461246,
"volume": 630.0079036257649,
"volume_molar": 5.9281191805419855,
"formula_full": "Hf1 Mg30 Al1 O32",
"formula_reduced": "HfMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.0260928,
"energy_per_atom": -6.3910327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.0420928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2412499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.564000Z",
"spacegroup": 123
}
]
}