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=-is_theoretical&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12192",
"results": [
{
"id": "mp-1192002",
"created_at": "2022-09-04T14:42:52.018205Z",
"structure_string": "Li8 Ho8 Sn8\n1.0\n4.678643 -8.103648 0.000000\n4.678643 8.103648 0.000000\n0.000000 0.000000 7.295049\nLi Ho Sn\n8 8 8\ndirect\n0.165852 0.331705 0.288587 Li\n0.165852 0.834148 0.288587 Li\n0.668295 0.834148 0.288587 Li\n0.834148 0.668295 0.788587 Li\n0.834148 0.165852 0.788587 Li\n0.331705 0.165852 0.788587 Li\n0.333333 0.666667 0.659825 Li\n0.666667 0.333333 0.159825 Li\n0.513450 0.026899 0.494980 Ho\n0.513450 0.486550 0.494980 Ho\n0.973101 0.486550 0.494980 Ho\n0.486550 0.973101 0.994980 Ho\n0.486550 0.513450 0.994980 Ho\n0.026899 0.513450 0.994980 Ho\n0.000000 0.000000 0.502315 Ho\n0.000000 0.000000 0.002315 Ho\n0.166865 0.333731 0.730898 Sn\n0.166865 0.833135 0.730898 Sn\n0.666269 0.833135 0.730898 Sn\n0.833135 0.666269 0.230898 Sn\n0.833135 0.166865 0.230898 Sn\n0.333731 0.166865 0.230898 Sn\n0.333333 0.666667 0.265450 Sn\n0.666667 0.333333 0.765450 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ho",
"Sn"
],
"chemical_system": "Ho-Li-Sn",
"density": 6.978275183078936,
"density_atomic": 0.04338629416616192,
"volume": 553.1700842686447,
"volume_molar": 13.880283798695165,
"formula_full": "Li8 Ho8 Sn8",
"formula_reduced": "LiHoSn",
"formula_anonymous": "ABC",
"energy": -99.42209097999998,
"energy_per_atom": -4.142587124166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.42209097999998,
"band_gap": 0.0064999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.042000Z",
"spacegroup": 186
},
{
"id": "mp-559159",
"created_at": "2022-09-04T14:42:46.902672Z",
"structure_string": "Cu8 As4 O18\n1.0\n5.975761 0.023890 -2.465654\n-1.666038 7.564366 -1.167334\n0.028194 -0.008647 8.365592\nCu As O\n8 4 18\ndirect\n0.621420 0.390250 0.745631 Cu\n0.142250 0.877282 0.084397 Cu\n0.343673 0.831408 0.548953 Cu\n0.096864 0.357486 0.732852 Cu\n0.857750 0.122718 0.915603 Cu\n0.378580 0.609750 0.254369 Cu\n0.903136 0.642514 0.267148 Cu\n0.656327 0.168592 0.451047 Cu\n0.132953 0.231706 0.351517 As\n0.501184 0.288084 0.086063 As\n0.867047 0.768294 0.648483 As\n0.498816 0.711916 0.913937 As\n0.497128 0.881998 0.805924 O\n0.379218 0.176084 0.491449 O\n0.225823 0.305297 0.968606 O\n0.774177 0.694703 0.031394 O\n0.623527 0.489866 0.248037 O\n0.660562 0.279126 0.960073 O\n0.006470 0.931440 0.843618 O\n0.376473 0.510134 0.751963 O\n0.806032 0.225808 0.709618 O\n0.993530 0.068560 0.156382 O\n0.030217 0.770657 0.524185 O\n0.193968 0.774192 0.290382 O\n0.339438 0.720874 0.039927 O\n0.502872 0.118002 0.194076 O\n0.170186 0.440804 0.315615 O\n0.829814 0.559196 0.684385 O\n0.969783 0.229343 0.475815 O\n0.620782 0.823916 0.508551 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O",
"density": 4.803303420657098,
"density_atomic": 0.07917432113699528,
"volume": 378.9107322826427,
"volume_molar": 7.606179217602502,
"formula_full": "Cu8 As4 O18",
"formula_reduced": "Cu4As2O9",
"formula_anonymous": "A2B4C9",
"energy": -177.72145176,
"energy_per_atom": -5.924048392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.35545176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9810423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.739000Z",
"spacegroup": 2
},
{
"id": "mp-8140",
"created_at": "2022-09-04T14:42:51.138563Z",
"structure_string": "As4 P4 O16\n1.0\n5.043688 0.000000 0.000000\n0.000000 7.788152 0.000000\n0.000000 0.000000 8.719677\nAs P O\n4 4 16\ndirect\n0.250000 0.679228 0.723833 As\n0.750000 0.320772 0.276167 As\n0.750000 0.179228 0.776167 As\n0.250000 0.820772 0.223833 As\n0.250000 0.309628 0.597264 P\n0.750000 0.690372 0.402736 P\n0.750000 0.809628 0.902736 P\n0.250000 0.190372 0.097264 P\n0.250000 0.385936 0.440017 O\n0.750000 0.614064 0.559983 O\n0.750000 0.885936 0.059983 O\n0.250000 0.114064 0.940017 O\n0.250000 0.443362 0.735106 O\n0.750000 0.556638 0.264894 O\n0.750000 0.943362 0.764894 O\n0.250000 0.056638 0.235106 O\n0.002328 0.309766 0.123095 O\n0.502328 0.690234 0.876905 O\n0.997672 0.809766 0.376905 O\n0.497672 0.190234 0.623095 O\n0.997672 0.690234 0.876905 O\n0.497672 0.309766 0.123095 O\n0.002328 0.190234 0.623095 O\n0.502328 0.809766 0.376905 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"As",
"P",
"O"
],
"chemical_system": "As-O-P",
"density": 3.294590536651559,
"density_atomic": 0.07006936978991303,
"volume": 342.51770883566536,
"volume_molar": 8.594541064171136,
"formula_full": "As4 P4 O16",
"formula_reduced": "AsPO4",
"formula_anonymous": "ABC4",
"energy": -172.28501874,
"energy_per_atom": -7.1785424475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.29301874,
"band_gap": 4.576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.459000Z",
"spacegroup": 62
},
{
"id": "mp-505217",
"created_at": "2022-09-04T14:42:46.838838Z",
"structure_string": "Co8 P4 H4 O20\n1.0\n6.037049 0.000000 0.000000\n0.000000 8.164758 0.000000\n0.000000 0.000000 8.405944\nCo P H O\n8 4 4 20\ndirect\n0.500000 0.361167 0.369619 Co\n0.500000 0.638833 0.630381 Co\n0.000000 0.861167 0.130381 Co\n0.000000 0.138833 0.869619 Co\n0.254870 0.500000 0.000000 Co\n0.245130 0.000000 0.500000 Co\n0.745130 0.500000 0.000000 Co\n0.754870 0.000000 0.500000 Co\n0.000000 0.248500 0.240766 P\n0.000000 0.751500 0.759234 P\n0.500000 0.748500 0.259234 P\n0.500000 0.251500 0.740766 P\n0.500000 0.273549 0.081684 H\n0.500000 0.726451 0.918316 H\n0.000000 0.773549 0.418316 H\n0.000000 0.226451 0.581684 H\n0.000000 0.109509 0.112991 O\n0.000000 0.890491 0.887009 O\n0.500000 0.609509 0.387009 O\n0.500000 0.390491 0.612991 O\n0.000000 0.413535 0.146802 O\n0.000000 0.586465 0.853198 O\n0.500000 0.913535 0.353198 O\n0.500000 0.086465 0.646802 O\n0.208741 0.233368 0.348466 O\n0.208741 0.766632 0.651534 O\n0.291259 0.733368 0.151534 O\n0.291259 0.266632 0.848466 O\n0.791259 0.766632 0.651534 O\n0.791259 0.233368 0.348466 O\n0.708741 0.266632 0.848466 O\n0.708741 0.733368 0.151534 O\n0.500000 0.384690 0.124439 O\n0.500000 0.615310 0.875561 O\n0.000000 0.884690 0.375561 O\n0.000000 0.115310 0.624439 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 3.684595463319983,
"density_atomic": 0.0868856372112336,
"volume": 414.337756567037,
"volume_molar": 6.931111922859198,
"formula_full": "Co8 P4 H4 O20",
"formula_reduced": "Co2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -260.39550788,
"energy_per_atom": -7.233208552222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.55150788,
"band_gap": 2.4941000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.781000Z",
"spacegroup": 58
},
{
"id": "mp-570362",
"created_at": "2022-09-04T14:42:51.141658Z",
"structure_string": "Sr10 In6\n1.0\n-4.413140 4.413140 8.251915\n4.413140 -4.413140 8.251915\n4.413140 4.413140 -8.251915\nSr In\n10 6\ndirect\n0.029649 0.529649 0.850819 Sr\n0.321170 0.821170 0.850819 Sr\n0.970351 0.470351 0.149181 Sr\n0.000000 0.000000 0.000000 Sr\n0.470351 0.321170 0.500000 Sr\n0.178830 0.029649 0.500000 Sr\n0.678830 0.178830 0.149181 Sr\n0.529649 0.678830 0.500000 Sr\n0.821170 0.970351 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.884015 0.615985 0.500000 In\n0.615985 0.115985 0.731969 In\n0.115985 0.384015 0.500000 In\n0.250000 0.250000 0.000000 In\n0.384015 0.884015 0.268031 In\n0.750000 0.750000 0.000000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"In"
],
"chemical_system": "In-Sr",
"density": 4.042809352282012,
"density_atomic": 0.024889136845457602,
"volume": 642.8507384304926,
"volume_molar": 24.195860215614797,
"formula_full": "Sr10 In6",
"formula_reduced": "Sr5In3",
"formula_anonymous": "A3B5",
"energy": -38.83252252,
"energy_per_atom": -2.4270326575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.83252252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.776000Z",
"spacegroup": 140
},
{
"id": "mp-10014",
"created_at": "2022-09-04T14:42:51.145105Z",
"structure_string": "Ta1 S2\n1.0\n6.889292 -1.671874 0.000000\n6.889292 1.671874 0.000000\n6.483567 0.000000 2.867206\nTa S\n1 2\ndirect\n0.833235 0.833235 0.833235 Ta\n0.423529 0.423529 0.423529 S\n0.576236 0.576236 0.576236 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 6.161496177825025,
"density_atomic": 0.04542074211824477,
"volume": 66.04911897278203,
"volume_molar": 13.258569717602667,
"formula_full": "Ta1 S2",
"formula_reduced": "TaS2",
"formula_anonymous": "AB2",
"energy": -24.281337300000004,
"energy_per_atom": -8.0937791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.2753373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2011227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.849000Z",
"spacegroup": 160
},
{
"id": "mp-722880",
"created_at": "2022-09-04T14:42:46.843454Z",
"structure_string": "Ba4 Re8 H48 C12 N24 O44\n1.0\n7.992264 0.000000 0.000000\n0.000000 13.945452 0.000000\n0.000000 1.289991 15.054503\nBa Re H C N O\n4 8 48 12 24 44\ndirect\n0.614841 0.624308 0.583615 Ba\n0.114841 0.375692 0.916385 Ba\n0.385159 0.375692 0.416385 Ba\n0.885159 0.624308 0.083615 Ba\n0.871393 0.514520 0.368276 Re\n0.371393 0.485480 0.131724 Re\n0.128607 0.485480 0.631724 Re\n0.628607 0.514520 0.868276 Re\n0.933914 0.870039 0.589144 Re\n0.433914 0.129961 0.910856 Re\n0.066086 0.129961 0.410856 Re\n0.566086 0.870039 0.089144 Re\n0.647007 0.274722 0.746222 H\n0.147007 0.725278 0.753778 H\n0.352993 0.725278 0.253778 H\n0.852993 0.274722 0.246222 H\n0.483615 0.357655 0.738854 H\n0.983615 0.642345 0.761146 H\n0.516385 0.642345 0.261146 H\n0.016385 0.357655 0.238854 H\n0.816494 0.255426 0.620976 H\n0.316494 0.744574 0.879024 H\n0.183506 0.744574 0.379024 H\n0.683506 0.255426 0.120976 H\n0.788637 0.333472 0.525632 H\n0.288637 0.666528 0.974368 H\n0.211363 0.666528 0.474368 H\n0.711363 0.333472 0.025632 H\n0.656594 0.823797 0.863524 H\n0.156594 0.176203 0.636476 H\n0.343406 0.176203 0.136476 H\n0.843406 0.823797 0.363524 H\n0.720639 0.742062 0.791328 H\n0.220639 0.257938 0.708672 H\n0.279361 0.257938 0.208672 H\n0.779361 0.742062 0.291328 H\n0.419368 0.916584 0.832149 H\n0.919368 0.083416 0.667851 H\n0.580632 0.083416 0.167851 H\n0.080632 0.916584 0.332149 H\n0.296851 0.895964 0.738521 H\n0.796851 0.104036 0.761479 H\n0.703149 0.104036 0.261479 H\n0.203149 0.895964 0.238521 H\n0.440253 0.969261 0.360306 H\n0.940253 0.030739 0.139694 H\n0.559747 0.030739 0.639694 H\n0.059747 0.969261 0.860306 H\n0.596874 0.892517 0.324823 H\n0.096874 0.107483 0.175177 H\n0.403126 0.107483 0.675177 H\n0.903126 0.892517 0.824823 H\n0.324051 0.941546 0.497974 H\n0.824051 0.058454 0.002026 H\n0.675949 0.058454 0.502026 H\n0.175949 0.941546 0.997974 H\n0.401371 0.849791 0.574178 H\n0.901371 0.150209 0.925822 H\n0.598629 0.150209 0.425822 H\n0.098629 0.849791 0.074178 H\n0.624943 0.356453 0.625526 C\n0.124943 0.643547 0.874474 C\n0.375057 0.643547 0.374474 C\n0.875057 0.356453 0.125526 C\n0.509160 0.814150 0.751720 C\n0.009160 0.185850 0.748280 C\n0.490840 0.185850 0.248280 C\n0.990840 0.814150 0.251720 C\n0.514457 0.858842 0.451870 C\n0.014457 0.141158 0.048130 C\n0.485543 0.141158 0.548130 C\n0.985543 0.858842 0.951870 C\n0.582348 0.326757 0.710034 N\n0.082348 0.673243 0.789966 N\n0.417652 0.673243 0.289966 N\n0.917652 0.326757 0.210034 N\n0.755955 0.312493 0.589221 N\n0.255955 0.687507 0.910779 N\n0.244045 0.687507 0.410779 N\n0.744045 0.312493 0.089221 N\n0.652256 0.801473 0.800852 N\n0.152256 0.198527 0.699148 N\n0.347744 0.198527 0.199148 N\n0.847744 0.801473 0.300852 N\n0.396954 0.878768 0.778701 N\n0.896954 0.121232 0.721299 N\n0.603046 0.121232 0.221299 N\n0.103046 0.878768 0.278701 N\n0.516644 0.911586 0.372173 N\n0.016644 0.088414 0.127827 N\n0.483356 0.088414 0.627827 N\n0.983356 0.911586 0.872173 N\n0.401898 0.884767 0.512254 N\n0.901898 0.115233 0.987746 N\n0.598102 0.115233 0.487746 N\n0.098102 0.884767 0.012254 N\n0.860108 0.590888 0.454205 O\n0.360108 0.409112 0.045795 O\n0.139892 0.409112 0.545795 O\n0.639892 0.590888 0.954205 O\n0.742535 0.413235 0.392585 O\n0.242535 0.586765 0.107415 O\n0.257465 0.586765 0.607415 O\n0.757465 0.413235 0.892585 O\n0.078504 0.476776 0.358652 O\n0.578504 0.523224 0.141348 O\n0.921496 0.523224 0.641348 O\n0.421496 0.476776 0.858652 O\n0.812253 0.579207 0.268056 O\n0.312253 0.420793 0.231944 O\n0.187747 0.420793 0.731944 O\n0.687747 0.579207 0.768056 O\n0.881623 0.749466 0.621483 O\n0.381623 0.250534 0.878517 O\n0.118377 0.250534 0.378517 O\n0.618377 0.749466 0.121483 O\n0.987284 0.883124 0.476252 O\n0.487284 0.116876 0.023748 O\n0.012716 0.116876 0.523748 O\n0.512716 0.883124 0.976252 O\n0.105229 0.902476 0.653214 O\n0.605229 0.097524 0.846786 O\n0.894771 0.097524 0.346786 O\n0.394771 0.902476 0.153214 O\n0.765796 0.946060 0.609360 O\n0.265796 0.053940 0.890640 O\n0.234204 0.053940 0.390640 O\n0.734204 0.946060 0.109360 O\n0.544618 0.423828 0.582071 O\n0.044618 0.576172 0.917929 O\n0.455382 0.576172 0.417929 O\n0.955382 0.423828 0.082071 O\n0.479479 0.768692 0.684760 O\n0.979479 0.231308 0.815240 O\n0.520521 0.231308 0.315240 O\n0.020521 0.768692 0.184760 O\n0.613004 0.788334 0.467810 O\n0.113004 0.211666 0.032190 O\n0.386996 0.211666 0.532190 O\n0.886996 0.788334 0.967810 O\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Ba",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Re",
"density": 3.237736562065021,
"density_atomic": 0.08343709920536267,
"volume": 1677.9106816192132,
"volume_molar": 7.217581648156033,
"formula_full": "Ba4 Re8 H48 C12 N24 O44",
"formula_reduced": "BaRe2H12C3N6O11",
"formula_anonymous": "AB2C3D6E11F12",
"energy": -977.95975621,
"energy_per_atom": -6.985426830071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.06775621,
"band_gap": 2.9466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.585000Z",
"spacegroup": 14
},
{
"id": "mp-1087228",
"created_at": "2022-09-04T14:42:49.510340Z",
"structure_string": "Er4 Ni2 As4\n1.0\n2.031536 -3.518723 0.000000\n2.031536 3.518723 0.000000\n0.000000 0.000000 14.168221\nEr Ni As\n4 2 4\ndirect\n0.333333 0.666667 0.382663 Er\n0.666667 0.333333 0.617337 Er\n0.666667 0.333333 0.882663 Er\n0.333333 0.666667 0.117337 Er\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"Ni",
"As"
],
"chemical_system": "As-Er-Ni",
"density": 8.903641587265804,
"density_atomic": 0.04936794839196103,
"volume": 202.56057473979166,
"volume_molar": 12.198482935095258,
"formula_full": "Er4 Ni2 As4",
"formula_reduced": "Er2NiAs2",
"formula_anonymous": "AB2C2",
"energy": -60.74441638,
"energy_per_atom": -6.074441638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.74441638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.246000Z",
"spacegroup": 194
},
{
"id": "mp-1197361",
"created_at": "2022-09-04T14:42:52.025567Z",
"structure_string": "Rb12 Pu4 H16 O28\n1.0\n6.620874 0.000000 -0.133562\n0.000000 11.527300 0.000000\n0.062547 0.000000 12.096368\nRb Pu H O\n12 4 16 28\ndirect\n0.793941 0.121346 0.553764 Rb\n0.293941 0.378654 0.053764 Rb\n0.206059 0.878654 0.446236 Rb\n0.706059 0.621346 0.946236 Rb\n0.768481 0.278862 0.256312 Rb\n0.268481 0.221138 0.756312 Rb\n0.231519 0.721138 0.743688 Rb\n0.731519 0.778862 0.243688 Rb\n0.828750 0.963217 0.862776 Rb\n0.328750 0.536783 0.362776 Rb\n0.171250 0.036783 0.137224 Rb\n0.671250 0.463217 0.637224 Rb\n0.781226 0.293117 0.908809 Pu\n0.281226 0.206883 0.408809 Pu\n0.218774 0.706883 0.091191 Pu\n0.718774 0.793117 0.591191 Pu\n0.063459 0.477815 0.868489 H\n0.563459 0.022185 0.368489 H\n0.936541 0.522185 0.131511 H\n0.436541 0.977815 0.631511 H\n0.469949 0.118112 0.949164 H\n0.969949 0.381888 0.449164 H\n0.530051 0.881888 0.050836 H\n0.030051 0.618112 0.550836 H\n0.125147 0.459507 0.707481 H\n0.625147 0.040493 0.207481 H\n0.874853 0.540493 0.292519 H\n0.374853 0.959507 0.792519 H\n0.151768 0.423632 0.581346 H\n0.651768 0.076368 0.081346 H\n0.848232 0.576368 0.418654 H\n0.348232 0.923632 0.918654 H\n0.759373 0.202903 0.776392 O\n0.259373 0.297097 0.276392 O\n0.240627 0.797097 0.223608 O\n0.740627 0.702903 0.723608 O\n0.557775 0.384710 0.860262 O\n0.057775 0.115290 0.360262 O\n0.442225 0.615290 0.139738 O\n0.942225 0.884710 0.639738 O\n0.804255 0.386707 0.039595 O\n0.304255 0.113293 0.539595 O\n0.195745 0.613293 0.960405 O\n0.695745 0.886707 0.460405 O\n0.003059 0.201190 0.957187 O\n0.503059 0.298810 0.457187 O\n0.996941 0.798810 0.042813 O\n0.496941 0.701190 0.542813 O\n0.003270 0.420235 0.817878 O\n0.503270 0.079765 0.317878 O\n0.996730 0.579765 0.182122 O\n0.496730 0.920235 0.682122 O\n0.551181 0.168744 0.998058 O\n0.051181 0.331256 0.498058 O\n0.448819 0.831256 0.001942 O\n0.948819 0.668744 0.501942 O\n0.198239 0.484212 0.638011 O\n0.698239 0.015788 0.138011 O\n0.801761 0.515788 0.361989 O\n0.301761 0.984212 0.861989 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Pu",
"H",
"O"
],
"chemical_system": "H-O-Pu-Rb",
"density": 4.4345578415999904,
"density_atomic": 0.0649842397753005,
"volume": 923.3007911989926,
"volume_molar": 9.267078880699502,
"formula_full": "Rb12 Pu4 H16 O28",
"formula_reduced": "Rb3PuH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -384.38439357,
"energy_per_atom": -6.4064065595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.14839357,
"band_gap": 1.2382,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9997825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.388000Z",
"spacegroup": 14
},
{
"id": "mp-29196",
"created_at": "2022-09-04T14:42:51.154969Z",
"structure_string": "Au1 C1 N1\n1.0\n1.830790 -3.171021 0.000000\n1.830790 3.171021 0.000000\n0.000000 0.000000 5.113458\nAu C N\n1 1 1\ndirect\n0.000000 0.000000 0.019144 Au\n0.000000 0.000000 0.399280 C\n0.000000 0.000000 0.627577 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Au",
"C",
"N"
],
"chemical_system": "Au-C-N",
"density": 6.236492441303733,
"density_atomic": 0.050528792062876096,
"volume": 59.37209019892885,
"volume_molar": 11.91823614644553,
"formula_full": "Au1 C1 N1",
"formula_reduced": "AuCN",
"formula_anonymous": "ABC",
"energy": -20.08723365,
"energy_per_atom": -6.695744550000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.72623365,
"band_gap": 1.861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.669000Z",
"spacegroup": 183
},
{
"id": "mp-19990",
"created_at": "2022-09-04T14:42:47.697664Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n4.112467 0.000000 0.000000\n0.000000 4.112467 0.000000\n0.000000 0.000000 5.035613\nBa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.546800709110376,
"density_atomic": 0.05871009812376432,
"volume": 85.16422489125648,
"volume_molar": 10.257419000228847,
"formula_full": "Ba1 Ti1 O3",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -33.08244054,
"energy_per_atom": -6.616488108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.02144054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0770356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.054000Z",
"spacegroup": 123
},
{
"id": "mp-1201456",
"created_at": "2022-09-04T14:42:47.698569Z",
"structure_string": "K8 Hf4 O24\n1.0\n6.862413 -7.996181 0.000000\n6.862413 7.996181 0.000000\n0.000000 0.000000 5.783409\nK Hf O\n8 4 24\ndirect\n0.394261 0.605739 0.332920 K\n0.605739 0.394261 0.667080 K\n0.894261 0.105739 0.667080 K\n0.105739 0.894261 0.332920 K\n0.611522 0.888478 0.000000 K\n0.888478 0.611522 0.000000 K\n0.388478 0.111522 0.000000 K\n0.111521 0.388479 0.000000 K\n0.250000 0.750000 0.841741 Hf\n0.750000 0.250000 0.158259 Hf\n0.750000 0.750000 0.500000 Hf\n0.250000 0.250000 0.500000 Hf\n0.365504 0.865504 0.606128 O\n0.865504 0.365504 0.393872 O\n0.634496 0.134496 0.393872 O\n0.134496 0.634496 0.606128 O\n0.354999 0.854999 0.083894 O\n0.854999 0.354999 0.916106 O\n0.645001 0.145001 0.916106 O\n0.145001 0.645001 0.083894 O\n0.379865 0.620135 0.821513 O\n0.620135 0.379865 0.178487 O\n0.879865 0.120135 0.178487 O\n0.120135 0.879865 0.821513 O\n0.625951 0.657843 0.741103 O\n0.657843 0.625951 0.258897 O\n0.842157 0.874049 0.258897 O\n0.874049 0.842157 0.741103 O\n0.374049 0.342157 0.258897 O\n0.342157 0.374049 0.741103 O\n0.157843 0.125951 0.741103 O\n0.125951 0.157843 0.258897 O\n0.878363 0.621637 0.500000 O\n0.621637 0.878363 0.500000 O\n0.121637 0.378363 0.500000 O\n0.378363 0.121637 0.500000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Hf",
"O"
],
"chemical_system": "Hf-K-O",
"density": 3.6907977331497275,
"density_atomic": 0.05671907385969221,
"volume": 634.707119672905,
"volume_molar": 10.617487822345552,
"formula_full": "K8 Hf4 O24",
"formula_reduced": "K2HfO6",
"formula_anonymous": "AB2C6",
"energy": -218.02422355,
"energy_per_atom": -6.056228431944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.53622355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0015007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.832000Z",
"spacegroup": 67
}
]
}