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=-updated_at&page=96",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=94",
"results": [
{
"id": "mp-779682",
"created_at": "2022-09-04T14:48:31.253483Z",
"structure_string": "Na4 Sc4 P8 H8 O32\n1.0\n8.245341 5.245589 0.000000\n-8.245341 5.245589 0.000000\n0.000000 4.965499 7.726338\nNa Sc P H O\n4 4 8 8 32\ndirect\n0.868579 0.214566 0.365606 Na\n0.414587 0.791539 0.286182 Na\n0.214566 0.868579 0.865606 Na\n0.791539 0.414587 0.786182 Na\n0.360781 0.584225 0.036612 Sc\n0.584225 0.360781 0.536612 Sc\n0.132989 0.863802 0.502828 Sc\n0.863802 0.132989 0.002828 Sc\n0.157622 0.155055 0.152169 P\n0.031644 0.580686 0.325766 P\n0.155055 0.157622 0.652169 P\n0.565341 0.179902 0.253970 P\n0.580686 0.031644 0.825766 P\n0.179902 0.565341 0.753970 P\n0.660069 0.691212 0.180717 P\n0.691212 0.660069 0.680717 P\n0.490112 0.327358 0.100999 H\n0.218740 0.346731 0.404511 H\n0.327358 0.490112 0.600999 H\n0.346731 0.218740 0.904511 H\n0.909528 0.681201 0.206656 H\n0.839471 0.873471 0.420524 H\n0.681201 0.909528 0.706656 H\n0.873471 0.839471 0.920524 H\n0.010107 0.164827 0.135070 O\n0.245869 0.114438 0.009124 O\n0.081915 0.002329 0.328180 O\n0.395485 0.008472 0.327995 O\n0.299585 0.327082 0.125144 O\n0.164827 0.010107 0.635070 O\n0.114438 0.245869 0.509124 O\n0.023323 0.695904 0.166651 O\n0.002329 0.081915 0.828180 O\n0.132920 0.511403 0.249039 O\n0.590399 0.316911 0.083749 O\n0.719869 0.166004 0.193135 O\n0.566707 0.246269 0.385546 O\n0.008472 0.395485 0.827995 O\n0.122957 0.693982 0.395332 O\n0.327082 0.299585 0.625144 O\n0.477708 0.589975 0.202473 O\n0.695904 0.023323 0.666651 O\n0.511403 0.132920 0.749039 O\n0.316911 0.590399 0.583749 O\n0.802717 0.718943 0.014146 O\n0.166004 0.719869 0.693135 O\n0.678685 0.593424 0.330505 O\n0.246269 0.566707 0.885546 O\n0.693982 0.122957 0.895332 O\n0.844714 0.432912 0.463844 O\n0.589975 0.477708 0.702473 O\n0.703038 0.868105 0.160634 O\n0.718943 0.802717 0.514146 O\n0.593424 0.678685 0.830505 O\n0.432912 0.844714 0.963844 O\n0.868105 0.703038 0.660634 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Sc",
"density": 2.5829497004890305,
"density_atomic": 0.08378792725694262,
"volume": 668.3540437546732,
"volume_molar": 7.187360944653287,
"formula_full": "Na4 Sc4 P8 H8 O32",
"formula_reduced": "NaScP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -409.1721258,
"energy_per_atom": -7.306645103571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.1881258,
"band_gap": 4.5207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.275000Z",
"spacegroup": 9
},
{
"id": "mp-1186767",
"created_at": "2022-09-04T14:48:27.058510Z",
"structure_string": "Ta2 Nb1 Re1\n1.0\n0.000000 3.252145 3.252145\n3.252145 0.000000 3.252145\n3.252145 3.252145 0.000000\nTa Nb Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Re"
],
"chemical_system": "Nb-Re-Ta",
"density": 15.472967791087697,
"density_atomic": 0.058146060160750614,
"volume": 68.7922791147259,
"volume_molar": 10.35691970075219,
"formula_full": "Ta2 Nb1 Re1",
"formula_reduced": "Ta2NbRe",
"formula_anonymous": "ABC2",
"energy": -47.24034807,
"energy_per_atom": -11.8100870175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.24034807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.270000Z",
"spacegroup": 225
},
{
"id": "mp-5511",
"created_at": "2022-09-04T14:48:24.711240Z",
"structure_string": "Cu12 Mo10 O36\n1.0\n3.159237 9.506208 0.000000\n-3.159237 9.506208 0.000000\n0.000000 9.205081 11.804298\nCu Mo O\n12 10 36\ndirect\n0.249932 0.512539 0.660672 Cu\n0.487461 0.750068 0.839328 Cu\n0.750068 0.487461 0.339328 Cu\n0.512539 0.249932 0.160672 Cu\n0.289652 0.392564 0.412195 Cu\n0.607436 0.710348 0.087805 Cu\n0.710348 0.607436 0.587805 Cu\n0.392564 0.289652 0.912195 Cu\n0.091354 0.334765 0.649449 Cu\n0.665235 0.908646 0.850551 Cu\n0.334765 0.091354 0.149449 Cu\n0.908646 0.665235 0.350551 Cu\n0.841228 0.170206 0.904448 Mo\n0.829794 0.158772 0.595552 Mo\n0.158772 0.829794 0.095552 Mo\n0.170206 0.841228 0.404448 Mo\n0.049421 0.308638 0.909235 Mo\n0.691362 0.950579 0.590765 Mo\n0.950579 0.691362 0.090765 Mo\n0.308638 0.049421 0.409235 Mo\n0.818489 0.181511 0.250000 Mo\n0.181511 0.818489 0.750000 Mo\n0.160286 0.998721 0.251642 O\n0.001279 0.839714 0.248358 O\n0.839714 0.001279 0.748358 O\n0.998721 0.160286 0.751642 O\n0.581095 0.291172 0.908889 O\n0.708828 0.418905 0.591111 O\n0.418905 0.708828 0.091111 O\n0.291172 0.581095 0.408889 O\n0.560886 0.275848 0.264992 O\n0.724152 0.439114 0.235008 O\n0.439114 0.724152 0.735008 O\n0.275848 0.560886 0.764992 O\n0.007803 0.831351 0.572328 O\n0.168649 0.992197 0.927672 O\n0.992197 0.168649 0.427672 O\n0.831351 0.007803 0.072328 O\n0.852944 0.674604 0.576890 O\n0.325396 0.147056 0.923110 O\n0.147056 0.325396 0.423110 O\n0.674604 0.852944 0.076890 O\n0.857589 0.579558 0.937514 O\n0.420442 0.142411 0.562486 O\n0.115454 0.379205 0.755110 O\n0.620795 0.884546 0.744890 O\n0.884546 0.620795 0.244890 O\n0.379205 0.115454 0.255110 O\n0.419042 0.753091 0.406169 O\n0.246909 0.580958 0.093831 O\n0.580958 0.246909 0.593831 O\n0.753091 0.419042 0.906169 O\n0.962354 0.167807 0.089677 O\n0.832193 0.037646 0.410323 O\n0.037646 0.832193 0.910323 O\n0.167807 0.962354 0.589677 O\n0.579558 0.857589 0.437514 O\n0.142411 0.420442 0.062486 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O",
"density": 5.381784306615823,
"density_atomic": 0.08180282716329351,
"volume": 709.0219496231018,
"volume_molar": 7.3617758319999105,
"formula_full": "Cu12 Mo10 O36",
"formula_reduced": "Cu6Mo5O18",
"formula_anonymous": "A5B6C18",
"energy": -423.46606905,
"energy_per_atom": -7.301139121551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.71406905,
"band_gap": 0.7167999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.249000Z",
"spacegroup": 15
},
{
"id": "mp-1192370",
"created_at": "2022-09-04T14:48:30.685057Z",
"structure_string": "Na5 Pr4 Si4 O16 F1\n1.0\n-6.063396 6.063396 2.761512\n6.063396 -6.063396 2.761512\n6.063396 6.063396 -2.761512\nNa Pr Si O F\n5 4 4 16 1\ndirect\n0.581197 0.096771 0.694019 Na\n0.402752 0.887178 0.305981 Na\n0.112822 0.418803 0.515574 Na\n0.903229 0.597248 0.484426 Na\n0.000000 0.000000 0.000000 Na\n0.601663 0.668957 0.302562 Pr\n0.366395 0.299101 0.697438 Pr\n0.700899 0.398337 0.067294 Pr\n0.331043 0.633605 0.932706 Pr\n0.760090 0.906426 0.651191 Si\n0.255235 0.108899 0.348809 Si\n0.891101 0.239910 0.146336 Si\n0.093574 0.744765 0.853664 Si\n0.600810 0.879012 0.511278 O\n0.367734 0.089532 0.488722 O\n0.910468 0.399190 0.278201 O\n0.120988 0.632266 0.721799 O\n0.577544 0.722911 0.763827 O\n0.959083 0.813716 0.236173 O\n0.186284 0.422456 0.145367 O\n0.277089 0.040917 0.854633 O\n0.045356 0.217770 0.753755 O\n0.464015 0.291601 0.246245 O\n0.708399 0.954644 0.172414 O\n0.782230 0.535985 0.827586 O\n0.840434 0.812486 0.569288 O\n0.243198 0.271146 0.430712 O\n0.728854 0.159566 0.972052 O\n0.187514 0.756802 0.027948 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Si",
"O",
"F"
],
"chemical_system": "F-Na-O-Pr-Si",
"density": 4.358438717346971,
"density_atomic": 0.0738724432060319,
"volume": 406.1054257584161,
"volume_molar": 8.152080124389705,
"formula_full": "Na5 Pr4 Si4 O16 F1",
"formula_reduced": "Na5Pr4Si4O16F",
"formula_anonymous": "AB4C4D5E16",
"energy": -226.28607099,
"energy_per_atom": -7.542869033000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.83207099,
"band_gap": 4.466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.240000Z",
"spacegroup": 82
},
{
"id": "mp-753580",
"created_at": "2022-09-04T14:48:28.724420Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n4.980980 0.000000 0.000000\n0.000000 6.102749 0.000000\n0.000000 0.000000 9.360387\nLi Ti Si O\n4 4 4 16\ndirect\n0.480250 0.750000 0.169626 Li\n0.980250 0.250000 0.330374 Li\n0.019750 0.750000 0.669626 Li\n0.519750 0.250000 0.830374 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.475431 0.250000 0.177562 Si\n0.975431 0.750000 0.322438 Si\n0.024569 0.250000 0.677562 Si\n0.524569 0.750000 0.822438 Si\n0.798427 0.250000 0.129076 O\n0.327922 0.031495 0.115535 O\n0.327922 0.468505 0.115535 O\n0.901326 0.750000 0.147175 O\n0.401326 0.250000 0.352825 O\n0.827922 0.968505 0.384465 O\n0.827922 0.531495 0.384465 O\n0.298427 0.750000 0.370924 O\n0.701573 0.250000 0.629076 O\n0.172078 0.031495 0.615535 O\n0.172078 0.468505 0.615535 O\n0.598674 0.750000 0.647175 O\n0.098674 0.250000 0.852825 O\n0.672078 0.531495 0.884465 O\n0.672078 0.968505 0.884465 O\n0.201573 0.750000 0.870924 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.429023495942548,
"density_atomic": 0.09840653054088828,
"volume": 284.5339617817935,
"volume_molar": 6.119655603037217,
"formula_full": "Li4 Ti4 Si4 O16",
"formula_reduced": "LiTiSiO4",
"formula_anonymous": "ABCD4",
"energy": -225.18707383,
"energy_per_atom": -8.042395493928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.19507383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0029244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.196000Z",
"spacegroup": 62
},
{
"id": "mp-16947",
"created_at": "2022-09-04T14:48:28.862476Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.085867 -6.978181 0.000000\n5.085867 6.978181 0.000000\n-4.488709 0.000000 7.376486\nLi Al Ge O\n6 6 6 24\ndirect\n0.239583 0.468488 0.071280 Li\n0.468488 0.071280 0.239583 Li\n0.071280 0.239583 0.468488 Li\n0.760417 0.531512 0.928720 Li\n0.531512 0.928720 0.760417 Li\n0.928720 0.760417 0.531512 Li\n0.568110 0.789093 0.384404 Al\n0.384404 0.568110 0.789093 Al\n0.431890 0.210907 0.615596 Al\n0.210907 0.615596 0.431890 Al\n0.615596 0.431890 0.210907 Al\n0.789093 0.384404 0.568110 Al\n0.133221 0.720456 0.893525 Ge\n0.720456 0.893525 0.133221 Ge\n0.106475 0.866779 0.279544 Ge\n0.866779 0.279544 0.106475 Ge\n0.279544 0.106475 0.866779 Ge\n0.893525 0.133221 0.720456 Ge\n0.344840 0.684911 0.659679 O\n0.379287 0.322780 0.048145 O\n0.048145 0.379287 0.322780 O\n0.322780 0.048145 0.379287 O\n0.620713 0.677220 0.951855 O\n0.951855 0.620713 0.677220 O\n0.677220 0.951855 0.620713 O\n0.684911 0.659679 0.344840 O\n0.739792 0.401081 0.079106 O\n0.659679 0.344840 0.684911 O\n0.315089 0.340321 0.655160 O\n0.655160 0.315089 0.340321 O\n0.260208 0.598919 0.920894 O\n0.598919 0.920894 0.260208 O\n0.920894 0.260208 0.598919 O\n0.973124 0.279729 0.955049 O\n0.401081 0.079106 0.739792 O\n0.079106 0.739792 0.401081 O\n0.044951 0.026876 0.720271 O\n0.279729 0.955049 0.973124 O\n0.955049 0.973124 0.279729 O\n0.026876 0.720271 0.044951 O\n0.720271 0.044951 0.026876 O\n0.340321 0.655160 0.315089 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Li-O",
"density": 3.245571201696215,
"density_atomic": 0.08021628472679943,
"volume": 523.584458480514,
"volume_molar": 7.507379306471502,
"formula_full": "Li6 Al6 Ge6 O24",
"formula_reduced": "LiAlGeO4",
"formula_anonymous": "ABCD4",
"energy": -293.28567931,
"energy_per_atom": -6.982992364523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.79767931,
"band_gap": 3.3281000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.178000Z",
"spacegroup": 148
},
{
"id": "mp-558377",
"created_at": "2022-09-04T14:48:27.575117Z",
"structure_string": "B8 H48 C12 N24 O24\n1.0\n20.015245 0.000000 0.000000\n0.000000 3.821694 0.000000\n0.000000 0.086522 14.117702\nB H C N O\n8 48 12 24 24\ndirect\n0.632331 0.446391 0.167441 B\n0.989869 0.341130 0.137999 B\n0.132331 0.553609 0.332559 B\n0.010131 0.658870 0.862001 B\n0.867669 0.446391 0.667441 B\n0.510131 0.341130 0.637999 B\n0.367669 0.553609 0.832559 B\n0.489869 0.658870 0.362001 B\n0.079885 0.570934 0.155991 H\n0.794735 0.739008 0.017652 H\n0.475125 0.205397 0.104082 H\n0.940839 0.137409 0.254269 H\n0.920115 0.429066 0.844009 H\n0.657584 0.862796 0.419681 H\n0.353578 0.814686 0.363210 H\n0.975125 0.794603 0.395918 H\n0.579885 0.429066 0.344009 H\n0.066833 0.300092 0.497152 H\n0.420115 0.570934 0.655991 H\n0.459750 0.352484 0.814085 H\n0.059161 0.862591 0.745731 H\n0.681031 0.209693 0.276285 H\n0.818969 0.209693 0.776285 H\n0.705265 0.739008 0.517652 H\n0.566833 0.699908 0.002848 H\n0.944773 0.346684 0.010272 H\n0.146422 0.814686 0.863210 H\n0.040250 0.352484 0.314085 H\n0.318361 0.451988 0.954972 H\n0.205265 0.260992 0.982348 H\n0.181639 0.451988 0.454972 H\n0.555227 0.346684 0.510272 H\n0.559161 0.137409 0.754269 H\n0.444773 0.653316 0.489728 H\n0.318969 0.790307 0.723715 H\n0.055227 0.653316 0.989728 H\n0.234923 0.771702 0.854303 H\n0.433167 0.300092 0.997152 H\n0.524875 0.794603 0.895918 H\n0.265077 0.771702 0.354303 H\n0.024875 0.205397 0.604082 H\n0.294735 0.260992 0.482348 H\n0.818361 0.548012 0.545028 H\n0.440839 0.862591 0.245731 H\n0.959750 0.647516 0.685915 H\n0.765077 0.228298 0.145697 H\n0.842416 0.862796 0.919681 H\n0.540250 0.647516 0.185915 H\n0.681639 0.548012 0.045028 H\n0.734923 0.228298 0.645697 H\n0.853578 0.185314 0.136790 H\n0.646422 0.185314 0.636790 H\n0.933167 0.699908 0.502848 H\n0.157584 0.137204 0.080319 H\n0.342416 0.137204 0.580319 H\n0.181031 0.790307 0.223715 H\n0.187532 0.965149 0.736798 C\n0.812468 0.034851 0.263202 C\n0.759471 0.870564 0.399506 C\n0.126825 0.160740 0.609340 C\n0.259471 0.129436 0.100494 C\n0.312468 0.965149 0.236798 C\n0.626825 0.839260 0.890660 C\n0.740529 0.870564 0.899506 C\n0.873175 0.839260 0.390660 C\n0.687532 0.034851 0.763202 C\n0.373175 0.160740 0.109340 C\n0.240529 0.129436 0.600494 C\n0.817139 0.772192 0.441214 N\n0.568077 0.772899 0.932854 N\n0.309875 0.859762 0.327315 N\n0.068077 0.227101 0.567146 N\n0.754059 0.005436 0.311403 N\n0.182861 0.227808 0.558786 N\n0.126697 0.033725 0.698832 N\n0.809875 0.140238 0.172685 N\n0.797122 0.831985 0.950464 N\n0.245941 0.994564 0.688597 N\n0.297122 0.168015 0.549536 N\n0.931923 0.772899 0.432854 N\n0.682861 0.772192 0.941214 N\n0.690125 0.140238 0.672685 N\n0.702878 0.831985 0.450464 N\n0.190125 0.859762 0.827315 N\n0.431923 0.227101 0.067146 N\n0.373303 0.033725 0.198832 N\n0.254059 0.994564 0.188597 N\n0.745941 0.005436 0.811403 N\n0.202878 0.168015 0.049536 N\n0.317139 0.227808 0.058786 N\n0.873303 0.966275 0.301168 N\n0.626697 0.966275 0.801168 N\n0.813781 0.418933 0.607966 O\n0.073612 0.405379 0.365042 O\n0.515434 0.254631 0.732268 O\n0.438317 0.733348 0.423102 O\n0.926388 0.594621 0.634958 O\n0.484566 0.745369 0.267732 O\n0.061683 0.733348 0.923102 O\n0.952481 0.497029 0.894993 O\n0.863460 0.323459 0.759797 O\n0.573612 0.594621 0.134958 O\n0.313781 0.581067 0.892034 O\n0.047519 0.502971 0.105007 O\n0.636540 0.323459 0.259797 O\n0.686219 0.418933 0.107966 O\n0.136540 0.676541 0.240203 O\n0.426388 0.405379 0.865042 O\n0.547519 0.497029 0.394993 O\n0.363460 0.676541 0.740203 O\n0.938317 0.266652 0.076898 O\n0.984566 0.254631 0.232268 O\n0.561683 0.266652 0.576898 O\n0.015434 0.745369 0.767732 O\n0.452481 0.502971 0.605007 O\n0.186219 0.581067 0.392034 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.536371760401269,
"density_atomic": 0.10741802366836667,
"volume": 1079.8932622157395,
"volume_molar": 5.606266578309287,
"formula_full": "B8 H48 C12 N24 O24",
"formula_reduced": "B2H12C3(NO)6",
"formula_anonymous": "A2B3C6D6E12",
"energy": -770.52822242,
"energy_per_atom": -6.642484676034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -745.37622242,
"band_gap": 4.589700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.177000Z",
"spacegroup": 14
},
{
"id": "mp-1210564",
"created_at": "2022-09-04T14:48:26.237408Z",
"structure_string": "Na6 Mg4 W6 O24\n1.0\n6.802596 6.159566 0.000000\n-6.802596 6.159566 0.000000\n0.000000 2.872409 6.674880\nNa Mg W O\n6 4 6 24\ndirect\n0.235337 0.764663 0.250000 Na\n0.764663 0.235337 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.530197 0.469803 0.250000 Na\n0.469803 0.530197 0.750000 Na\n0.554640 0.867416 0.373254 Mg\n0.445360 0.132584 0.626746 Mg\n0.132584 0.445360 0.126746 Mg\n0.867416 0.554640 0.873254 Mg\n0.780046 0.219954 0.250000 W\n0.219954 0.780046 0.750000 W\n0.385538 0.158007 0.124909 W\n0.614462 0.841993 0.875091 W\n0.841993 0.614462 0.375091 W\n0.158007 0.385538 0.624909 W\n0.459145 0.095175 0.341007 O\n0.540855 0.904825 0.658993 O\n0.904825 0.540855 0.158993 O\n0.095175 0.459145 0.841007 O\n0.501274 0.851669 0.117933 O\n0.498726 0.148331 0.882067 O\n0.148331 0.498726 0.382067 O\n0.851669 0.501274 0.617933 O\n0.205955 0.033488 0.195193 O\n0.794045 0.966512 0.804807 O\n0.966512 0.794045 0.304807 O\n0.033488 0.205955 0.695193 O\n0.757988 0.020603 0.224851 O\n0.242012 0.979397 0.775149 O\n0.979397 0.242012 0.275149 O\n0.020603 0.757988 0.724851 O\n0.658896 0.276269 0.469058 O\n0.341104 0.723731 0.530942 O\n0.723731 0.341104 0.030942 O\n0.276269 0.658896 0.969058 O\n0.648173 0.658509 0.404094 O\n0.351827 0.341491 0.595906 O\n0.341491 0.351827 0.095906 O\n0.658509 0.648173 0.904094 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Na-O-W",
"density": 5.112466219282423,
"density_atomic": 0.07150917058369832,
"volume": 559.3688148456675,
"volume_molar": 8.421494349387471,
"formula_full": "Na6 Mg4 W6 O24",
"formula_reduced": "Na3Mg2(WO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -303.62191355,
"energy_per_atom": -7.59054783875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.50591355,
"band_gap": 1.9871,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0004031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.175000Z",
"spacegroup": 15
},
{
"id": "mp-1112872",
"created_at": "2022-09-04T14:48:30.568744Z",
"structure_string": "Cs2 K1 Ce1 Cl6\n1.0\n0.000000 5.782162 5.782162\n5.782162 0.000000 5.782162\n5.782162 5.782162 0.000000\nCs K Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.762236 0.237764 0.237764 Cl\n0.237764 0.237764 0.762236 Cl\n0.237764 0.762236 0.762236 Cl\n0.237764 0.762236 0.237764 Cl\n0.762236 0.237764 0.762236 Cl\n0.762236 0.762236 0.237764 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Cs-K",
"density": 2.824910582294228,
"density_atomic": 0.02586421124320919,
"volume": 386.6346398877933,
"volume_molar": 23.28368224096202,
"formula_full": "Cs2 K1 Ce1 Cl6",
"formula_reduced": "Cs2KCeCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.74557086,
"energy_per_atom": -4.474557086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.06157086,
"band_gap": 4.0361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.167000Z",
"spacegroup": 225
},
{
"id": "mp-757296",
"created_at": "2022-09-04T14:48:30.390633Z",
"structure_string": "Li8 V12 Co4 O32\n1.0\n8.436320 -0.000061 -0.000750\n-0.000042 8.392199 -0.004280\n-0.000730 -0.004267 8.403772\nLi V Co O\n8 12 4 32\ndirect\n0.125095 0.874592 0.374985 Li\n0.252607 0.752465 0.747344 Li\n0.250612 0.249156 0.251779 Li\n0.374341 0.126068 0.875285 Li\n0.626813 0.625015 0.625617 Li\n0.749717 0.748866 0.249612 Li\n0.749020 0.248492 0.749338 Li\n0.871830 0.374926 0.128109 Li\n0.120652 0.628834 0.124645 V\n0.126655 0.378756 0.881117 V\n0.123142 0.122892 0.624920 V\n0.377741 0.878051 0.121077 V\n0.377711 0.623915 0.376833 V\n0.378405 0.378227 0.624849 V\n0.623208 0.872819 0.875090 V\n0.622788 0.123197 0.120873 V\n0.623147 0.377296 0.377526 V\n0.877439 0.617189 0.876550 V\n0.878633 0.874467 0.621110 V\n0.877959 0.122751 0.376560 V\n0.997637 0.500264 0.499114 Co\n0.501018 0.498213 0.000925 Co\n0.499035 0.999897 0.500353 Co\n0.998346 0.001016 0.000504 Co\n0.104603 0.134215 0.399356 O\n0.102000 0.893881 0.631235 O\n0.113757 0.616345 0.883607 O\n0.133832 0.394350 0.098815 O\n0.121060 0.143051 0.856894 O\n0.134393 0.367884 0.641997 O\n0.143865 0.617688 0.355647 O\n0.142906 0.858220 0.120049 O\n0.354544 0.143560 0.618096 O\n0.362621 0.377025 0.856226 O\n0.363664 0.635498 0.135146 O\n0.379394 0.855901 0.357484 O\n0.368525 0.602332 0.605535 O\n0.385602 0.384916 0.385194 O\n0.397386 0.104556 0.134763 O\n0.394538 0.868964 0.897184 O\n0.605007 0.366061 0.601935 O\n0.601215 0.605102 0.366627 O\n0.613759 0.884328 0.114842 O\n0.634371 0.101460 0.896814 O\n0.621517 0.356033 0.141562 O\n0.636139 0.135347 0.363083 O\n0.643125 0.883323 0.644984 O\n0.641881 0.643683 0.878939 O\n0.855153 0.358138 0.379579 O\n0.859440 0.121284 0.144209 O\n0.866274 0.858639 0.864584 O\n0.875484 0.644672 0.635671 O\n0.866282 0.898105 0.394091 O\n0.886119 0.115071 0.615348 O\n0.889719 0.400417 0.868214 O\n0.898272 0.632662 0.108255 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.94785540540727,
"density_atomic": 0.09412068156788538,
"volume": 594.9808168315218,
"volume_molar": 6.398318265105717,
"formula_full": "Li8 V12 Co4 O32",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -441.43218362,
"energy_per_atom": -7.882717564642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.49618362,
"band_gap": 1.5176000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.154000Z",
"spacegroup": 146
},
{
"id": "mp-1246890",
"created_at": "2022-09-04T14:48:29.417658Z",
"structure_string": "Al2 Fe4 N6\n1.0\n5.333550 0.062001 0.000000\n-2.613531 4.526256 0.000000\n0.000000 0.000000 4.964757\nAl Fe N\n2 4 6\ndirect\n0.000000 0.667834 0.500074 Al\n0.000000 0.332166 0.000074 Al\n0.351429 0.344742 0.488654 Fe\n0.648571 0.993314 0.488654 Fe\n0.648571 0.655258 0.988654 Fe\n0.351429 0.006686 0.988654 Fe\n0.327267 0.325470 0.857807 N\n0.672733 0.998203 0.857807 N\n0.672733 0.674530 0.357807 N\n0.327267 0.001797 0.357807 N\n0.000000 0.672577 0.879002 N\n0.000000 0.327423 0.379002 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"Fe",
"N"
],
"chemical_system": "Al-Fe-N",
"density": 4.9734561905057975,
"density_atomic": 0.09945403169287438,
"volume": 120.6587585816269,
"volume_molar": 6.055200234211793,
"formula_full": "Al2 Fe4 N6",
"formula_reduced": "AlFe2N3",
"formula_anonymous": "AB2C3",
"energy": -96.71610565,
"energy_per_atom": -8.059675470833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.55010565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.090723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.144000Z",
"spacegroup": 36
},
{
"id": "mp-1199975",
"created_at": "2022-09-04T14:48:26.027310Z",
"structure_string": "Cs12 Fe4 Mo16 O60\n1.0\n10.322670 0.000000 0.000000\n0.000000 11.770343 0.000000\n0.000000 11.521151 15.106765\nCs Fe Mo O\n12 4 16 60\ndirect\n0.820205 0.317592 0.939975 Cs\n0.679795 0.317592 0.439975 Cs\n0.179795 0.682408 0.060025 Cs\n0.320205 0.682408 0.560025 Cs\n0.877032 0.805303 0.185629 Cs\n0.622968 0.805303 0.685629 Cs\n0.122968 0.194697 0.814371 Cs\n0.377032 0.194697 0.314371 Cs\n0.387504 0.695261 0.317774 Cs\n0.112496 0.695261 0.817774 Cs\n0.612496 0.304739 0.682226 Cs\n0.887504 0.304739 0.182226 Cs\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.728988 0.663902 0.443051 Mo\n0.771012 0.663902 0.943051 Mo\n0.271012 0.336098 0.556949 Mo\n0.228988 0.336098 0.056949 Mo\n0.704632 0.976505 0.431587 Mo\n0.795368 0.976505 0.931587 Mo\n0.295368 0.023495 0.568413 Mo\n0.204632 0.023495 0.068413 Mo\n0.064976 0.380480 0.376644 Mo\n0.435024 0.380480 0.876644 Mo\n0.935024 0.619520 0.623356 Mo\n0.564976 0.619520 0.123356 Mo\n0.020560 0.898718 0.359106 Mo\n0.479440 0.898718 0.859106 Mo\n0.979440 0.101282 0.640894 Mo\n0.520560 0.101282 0.140894 Mo\n0.573092 0.629983 0.487646 O\n0.926908 0.629983 0.987646 O\n0.426908 0.370017 0.512354 O\n0.073092 0.370017 0.012354 O\n0.702622 0.687091 0.343946 O\n0.797378 0.687091 0.843946 O\n0.297378 0.312909 0.656054 O\n0.202622 0.312909 0.156054 O\n0.806442 0.484119 0.514166 O\n0.693558 0.484119 0.014166 O\n0.193558 0.515881 0.485834 O\n0.306442 0.515881 0.985834 O\n0.754543 0.870248 0.391743 O\n0.745457 0.870248 0.891743 O\n0.245457 0.129752 0.608257 O\n0.254543 0.129752 0.108257 O\n0.953258 0.710079 0.426075 O\n0.546742 0.710079 0.926075 O\n0.046742 0.289921 0.573925 O\n0.453258 0.289921 0.073925 O\n0.775822 0.653272 0.577589 O\n0.724178 0.653272 0.077589 O\n0.224178 0.346728 0.422411 O\n0.275822 0.346728 0.922411 O\n0.553027 0.910760 0.480713 O\n0.946973 0.910760 0.980713 O\n0.446973 0.089240 0.519287 O\n0.053027 0.089240 0.019287 O\n0.682781 0.157302 0.339995 O\n0.817219 0.157302 0.839995 O\n0.317219 0.842698 0.660005 O\n0.182781 0.842698 0.160005 O\n0.804443 0.970031 0.513941 O\n0.695557 0.970031 0.013941 O\n0.195557 0.029969 0.486059 O\n0.304443 0.029969 0.986059 O\n0.073820 0.460873 0.262643 O\n0.426180 0.460873 0.762643 O\n0.926180 0.539127 0.737357 O\n0.573820 0.539127 0.237357 O\n0.973511 0.213728 0.432541 O\n0.526489 0.213728 0.932541 O\n0.026489 0.786272 0.567459 O\n0.473511 0.786272 0.067459 O\n0.981930 0.501306 0.391446 O\n0.518070 0.501306 0.891446 O\n0.018070 0.498694 0.608554 O\n0.481930 0.498694 0.108554 O\n0.189329 0.878794 0.368970 O\n0.310671 0.878794 0.868970 O\n0.810671 0.121206 0.631030 O\n0.689329 0.121206 0.131030 O\n0.979157 0.988953 0.247956 O\n0.520843 0.988953 0.747956 O\n0.020843 0.011047 0.752044 O\n0.479157 0.011047 0.252044 O\n0.975447 0.016515 0.388883 O\n0.524553 0.016515 0.888883 O\n0.024553 0.983485 0.611117 O\n0.475447 0.983485 0.111117 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"Mo",
"O"
],
"chemical_system": "Cs-Fe-Mo-O",
"density": 3.902123714152648,
"density_atomic": 0.050122784694962313,
"volume": 1835.4925920396165,
"volume_molar": 12.014776905651985,
"formula_full": "Cs12 Fe4 Mo16 O60",
"formula_reduced": "Cs3FeMo4O15",
"formula_anonymous": "AB3C4D15",
"energy": -699.07132677,
"energy_per_atom": -7.598601377934783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.59532677,
"band_gap": 2.3633,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.128000Z",
"spacegroup": 14
}
]
}