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_stable&page=12127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12125",
"results": [
{
"id": "mp-1228181",
"created_at": "2022-09-04T14:48:00.866718Z",
"structure_string": "Ba3 Be2 B5 H1 O13\n1.0\n5.361571 4.431099 0.000000\n-5.361571 4.431099 0.000000\n0.000000 2.339813 6.433468\nBa Be B H O\n3 2 5 1 13\ndirect\n0.019982 0.587100 0.979671 Ba\n0.011904 0.011904 0.414370 Ba\n0.587100 0.019982 0.979671 Ba\n0.723011 0.438186 0.558520 Be\n0.438186 0.723011 0.558520 Be\n0.560747 0.560747 0.891244 B\n0.121452 0.568281 0.430955 B\n0.568281 0.121452 0.430955 B\n0.043212 0.043212 0.957258 B\n0.438609 0.438609 0.291299 B\n0.409202 0.409202 0.593417 H\n0.962673 0.188337 0.036646 O\n0.959703 0.959703 0.816864 O\n0.188337 0.962673 0.036646 O\n0.510763 0.510763 0.474646 O\n0.570096 0.570096 0.096307 O\n0.930783 0.576513 0.407584 O\n0.576513 0.930783 0.407584 O\n0.450035 0.675365 0.796808 O\n0.224169 0.448815 0.323120 O\n0.675512 0.206026 0.548942 O\n0.675365 0.450035 0.796808 O\n0.206026 0.675512 0.548942 O\n0.448815 0.224169 0.323120 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-Be-H-O",
"density": 3.764797245604696,
"density_atomic": 0.0785113755219043,
"volume": 305.68818646291726,
"volume_molar": 7.670405364786726,
"formula_full": "Ba3 Be2 B5 H1 O13",
"formula_reduced": "Ba3Be2B5HO13",
"formula_anonymous": "AB2C3D5E13",
"energy": -185.7856403,
"energy_per_atom": -7.741068345833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.8546403,
"band_gap": 3.6139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.480000Z",
"spacegroup": 8
},
{
"id": "mp-17334",
"created_at": "2022-09-04T14:48:00.873331Z",
"structure_string": "Sc4 Cr8 Si10\n1.0\n-2.448931 3.780263 8.064874\n2.448931 -3.780263 8.064874\n2.448931 3.780263 -8.064874\nSc Cr Si\n4 8 10\ndirect\n0.738596 0.357869 0.380727 Sc\n0.977142 0.857869 0.119273 Sc\n0.022858 0.142131 0.880727 Sc\n0.261404 0.642131 0.619273 Sc\n0.309393 0.559393 0.250000 Cr\n0.309393 0.059393 0.750000 Cr\n0.690607 0.440607 0.750000 Cr\n0.316218 0.061924 0.254294 Cr\n0.683782 0.938076 0.745706 Cr\n0.192370 0.438076 0.754294 Cr\n0.807630 0.561924 0.245706 Cr\n0.690607 0.940607 0.250000 Cr\n0.000000 0.250000 0.250000 Si\n0.003560 0.710890 0.292670 Si\n0.996440 0.289110 0.707330 Si\n0.581780 0.789110 0.792670 Si\n0.000000 0.750000 0.750000 Si\n0.513716 0.436209 0.077506 Si\n0.486284 0.563791 0.922494 Si\n0.641297 0.063791 0.577506 Si\n0.358703 0.936209 0.422494 Si\n0.418220 0.210890 0.207330 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"Cr",
"Si"
],
"chemical_system": "Cr-Sc-Si",
"density": 4.8743636673063815,
"density_atomic": 0.07366590666925045,
"volume": 298.64561497596037,
"volume_molar": 8.174936048827261,
"formula_full": "Sc4 Cr8 Si10",
"formula_reduced": "Sc2Cr4Si5",
"formula_anonymous": "A2B4C5",
"energy": -168.16350054999998,
"energy_per_atom": -7.643795479545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.87350055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1542655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.066000Z",
"spacegroup": 72
},
{
"id": "mp-505209",
"created_at": "2022-09-04T14:48:00.874265Z",
"structure_string": "Rb8 Mn4 O16\n1.0\n6.165202 -0.000226 0.000152\n-0.000298 8.146371 -0.000434\n0.000270 -0.000583 10.940399\nRb Mn O\n8 4 16\ndirect\n0.749998 0.832440 0.588004 Rb\n0.249998 0.167555 0.411999 Rb\n0.749999 0.332442 0.912023 Rb\n0.250020 0.667536 0.087982 Rb\n0.749989 0.513104 0.303940 Rb\n0.249988 0.486832 0.696077 Rb\n0.749991 0.013163 0.196020 Rb\n0.249985 0.986879 0.803978 Rb\n0.750006 0.767513 0.920519 Mn\n0.249998 0.232542 0.079456 Mn\n0.750013 0.267582 0.579422 Mn\n0.249893 0.732450 0.420575 Mn\n0.749983 0.205893 0.433786 O\n0.249794 0.794160 0.566219 O\n0.749930 0.705881 0.066309 O\n0.250008 0.294118 0.933691 O\n0.750084 0.971099 0.916977 O\n0.249988 0.028892 0.083033 O\n0.750034 0.470994 0.582988 O\n0.250268 0.528988 0.416972 O\n0.969173 0.693364 0.850605 O\n0.469212 0.306697 0.149372 O\n0.530925 0.193316 0.649303 O\n0.030861 0.806842 0.350785 O\n0.030787 0.306669 0.149377 O\n0.530815 0.693238 0.850649 O\n0.469182 0.806481 0.350631 O\n0.969079 0.193329 0.649306 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.504044155358447,
"density_atomic": 0.0509581176224684,
"volume": 549.4708459885156,
"volume_molar": 11.817824207354008,
"formula_full": "Rb8 Mn4 O16",
"formula_reduced": "Rb2MnO4",
"formula_anonymous": "AB2C4",
"energy": -171.86299504,
"energy_per_atom": -6.1379641085714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.19899504,
"band_gap": 0.6351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.690000Z",
"spacegroup": 62
},
{
"id": "mp-2765",
"created_at": "2022-09-04T14:48:00.878817Z",
"structure_string": "Pu1 B1\n1.0\n0.000000 2.580543 2.580543\n2.580543 0.000000 2.580543\n2.580543 2.580543 0.000000\nPu B\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 B\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"B"
],
"chemical_system": "B-Pu",
"density": 12.311301678691695,
"density_atomic": 0.058192457683166755,
"volume": 34.36871511578273,
"volume_molar": 10.348662008379165,
"formula_full": "Pu1 B1",
"formula_reduced": "PuB",
"formula_anonymous": "AB",
"energy": -19.94322338,
"energy_per_atom": -9.97161169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.94322338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0944544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.339000Z",
"spacegroup": 225
},
{
"id": "mp-8035",
"created_at": "2022-09-04T14:48:00.895238Z",
"structure_string": "B12 C3\n1.0\n5.855836 -3.409012 0.000000\n5.855836 3.409012 0.000000\n3.871258 0.000000 5.561074\nB C\n12 3\ndirect\n0.871924 0.500081 0.500081 B\n0.500081 0.500081 0.871924 B\n0.500081 0.871924 0.500081 B\n0.499919 0.128076 0.499919 B\n0.128076 0.499919 0.499919 B\n0.499919 0.499919 0.128076 B\n0.103877 0.346437 0.346437 B\n0.346437 0.346437 0.103877 B\n0.346437 0.103877 0.346437 B\n0.653563 0.896123 0.653563 B\n0.896123 0.653563 0.653563 B\n0.653563 0.653563 0.896123 B\n0.416353 0.416353 0.416353 C\n0.583647 0.583647 0.583647 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 1.2397481599893632,
"density_atomic": 0.0675593020049608,
"volume": 222.0271606550726,
"volume_molar": 8.913858760053206,
"formula_full": "B12 C3",
"formula_reduced": "B4C",
"formula_anonymous": "AB4",
"energy": -93.55453921,
"energy_per_atom": -6.236969280666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.55453921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.485000Z",
"spacegroup": 166
},
{
"id": "mp-6272",
"created_at": "2022-09-04T14:48:00.924435Z",
"structure_string": "Na4 Eu4 P8 O28\n1.0\n8.616654 0.000000 0.000000\n0.000000 5.355322 0.000000\n0.000000 5.050113 12.749243\nNa Eu P O\n4 4 8 28\ndirect\n0.884542 0.640848 0.078309 Na\n0.384542 0.359152 0.421691 Na\n0.115458 0.359152 0.921691 Na\n0.615458 0.640848 0.578309 Na\n0.694850 0.961889 0.266794 Eu\n0.194850 0.038111 0.233206 Eu\n0.305150 0.038111 0.733206 Eu\n0.805150 0.961889 0.766794 Eu\n0.494013 0.579571 0.182424 P\n0.994013 0.420429 0.317576 P\n0.505987 0.420429 0.817576 P\n0.005987 0.579571 0.682424 P\n0.242877 0.729976 0.032596 P\n0.742877 0.270024 0.467404 P\n0.757123 0.270024 0.967404 P\n0.257123 0.729976 0.532596 P\n0.425619 0.688472 0.064386 O\n0.925619 0.311528 0.435614 O\n0.574381 0.311528 0.935614 O\n0.074381 0.688472 0.564386 O\n0.922720 0.251475 0.259134 O\n0.422720 0.748525 0.240866 O\n0.077280 0.748525 0.740866 O\n0.577280 0.251475 0.759134 O\n0.667935 0.632786 0.174520 O\n0.167935 0.367214 0.325480 O\n0.332065 0.367214 0.825480 O\n0.832065 0.632786 0.674520 O\n0.457435 0.277046 0.231590 O\n0.957435 0.722954 0.268410 O\n0.542565 0.722954 0.768410 O\n0.042565 0.277046 0.731590 O\n0.840070 0.540891 0.914503 O\n0.340070 0.459109 0.585497 O\n0.159930 0.459109 0.085497 O\n0.659930 0.540891 0.414503 O\n0.739832 0.188550 0.585968 O\n0.239832 0.811450 0.914032 O\n0.260168 0.811450 0.414032 O\n0.760168 0.188550 0.085968 O\n0.823277 0.056591 0.929261 O\n0.323277 0.943409 0.570739 O\n0.176723 0.943409 0.070739 O\n0.676723 0.056591 0.429261 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-Na-O-P",
"density": 3.93910718318314,
"density_atomic": 0.07479008633218359,
"volume": 588.3132666082505,
"volume_molar": 8.052057505659755,
"formula_full": "Na4 Eu4 P8 O28",
"formula_reduced": "NaEuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -357.84245330999994,
"energy_per_atom": -8.132783029772726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.60645331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3376457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.272000Z",
"spacegroup": 14
},
{
"id": "mp-1185760",
"created_at": "2022-09-04T14:48:00.938177Z",
"structure_string": "Mg2 Hg1 Au1\n1.0\n0.000000 3.392771 3.392771\n3.392771 0.000000 3.392771\n3.392771 3.392771 0.000000\nMg Hg Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Hg",
"Au"
],
"chemical_system": "Au-Hg-Mg",
"density": 9.485330891167349,
"density_atomic": 0.051211365234786255,
"volume": 78.10766187664387,
"volume_molar": 11.75938335639088,
"formula_full": "Mg2 Hg1 Au1",
"formula_reduced": "Mg2HgAu",
"formula_anonymous": "ABC2",
"energy": -8.41675499,
"energy_per_atom": -2.1041887475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.41675499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.217000Z",
"spacegroup": 225
},
{
"id": "mp-655547",
"created_at": "2022-09-04T14:48:01.041326Z",
"structure_string": "Pb4 O6\n1.0\n4.183061 3.447605 0.000000\n-4.183061 3.447605 0.000000\n0.000000 0.126366 5.734690\nPb O\n4 6\ndirect\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.249606 0.249606 0.108941 O\n0.252563 0.760177 0.745122 O\n0.747437 0.239823 0.254878 O\n0.750394 0.750394 0.891059 O\n0.239823 0.747437 0.254878 O\n0.760177 0.252563 0.745122 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.284180737500472,
"density_atomic": 0.060457245791430386,
"volume": 165.40614560078862,
"volume_molar": 9.960990913770038,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy": -56.47230915,
"energy_per_atom": -5.647230915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.35030915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.070000Z",
"spacegroup": 12
},
{
"id": "mp-4163",
"created_at": "2022-09-04T14:48:00.949359Z",
"structure_string": "Ca6 Ti4 O14\n1.0\n2.731521 -9.737793 0.000000\n2.731521 9.737793 0.000000\n0.000000 0.000000 5.537287\nCa Ti O\n6 4 14\ndirect\n0.253586 0.253586 0.961184 Ca\n0.746414 0.746414 0.461184 Ca\n0.553818 0.929128 0.544023 Ca\n0.446182 0.070872 0.044023 Ca\n0.929128 0.553818 0.544023 Ca\n0.070872 0.446182 0.044023 Ca\n0.151203 0.351233 0.511477 Ti\n0.848797 0.648767 0.011477 Ti\n0.648767 0.848797 0.011477 Ti\n0.351233 0.151203 0.511477 Ti\n0.155043 0.928236 0.784897 O\n0.844957 0.071764 0.284897 O\n0.071764 0.844957 0.284897 O\n0.928236 0.155043 0.784897 O\n0.622666 0.455076 0.702984 O\n0.377334 0.544924 0.202984 O\n0.544924 0.377334 0.202984 O\n0.455076 0.622666 0.702984 O\n0.879533 0.484031 0.973871 O\n0.120467 0.515969 0.473871 O\n0.824350 0.824350 0.012712 O\n0.175650 0.175650 0.512712 O\n0.484031 0.879533 0.973871 O\n0.515969 0.120467 0.473871 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.697540089525673,
"density_atomic": 0.08147401716614447,
"volume": 294.57243959210234,
"volume_molar": 7.391486230167656,
"formula_full": "Ca6 Ti4 O14",
"formula_reduced": "Ca3Ti2O7",
"formula_anonymous": "A2B3C7",
"energy": -197.17139682,
"energy_per_atom": -8.215474867500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.55339682,
"band_gap": 2.5302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.208000Z",
"spacegroup": 36
},
{
"id": "mp-1232133",
"created_at": "2022-09-04T14:48:00.980072Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n3.785039 0.000000 0.000000\n0.000000 12.471815 0.000000\n0.000000 0.000000 13.105698\nLu Mg S\n8 4 16\ndirect\n0.250000 0.114200 0.077479 Lu\n0.750000 0.885800 0.922521 Lu\n0.750000 0.385800 0.577479 Lu\n0.250000 0.614200 0.422521 Lu\n0.250000 0.142673 0.703758 Lu\n0.750000 0.857327 0.296242 Lu\n0.750000 0.357327 0.203758 Lu\n0.250000 0.642673 0.796242 Lu\n0.750000 0.117289 0.439941 Mg\n0.250000 0.882711 0.560059 Mg\n0.250000 0.382711 0.939941 Mg\n0.750000 0.617289 0.060059 Mg\n0.750000 0.016179 0.615097 S\n0.250000 0.983821 0.384903 S\n0.250000 0.483821 0.115097 S\n0.750000 0.516179 0.884903 S\n0.250000 0.029368 0.882107 S\n0.750000 0.970632 0.117893 S\n0.750000 0.470632 0.382107 S\n0.250000 0.529368 0.617893 S\n0.250000 0.221551 0.253634 S\n0.750000 0.778449 0.746366 S\n0.750000 0.278449 0.753634 S\n0.250000 0.721551 0.246366 S\n0.750000 0.256001 0.017499 S\n0.250000 0.743999 0.982501 S\n0.250000 0.243999 0.517499 S\n0.750000 0.756001 0.482501 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 5.394908902429345,
"density_atomic": 0.04525826034743126,
"volume": 618.6715924353731,
"volume_molar": 13.306169335211315,
"formula_full": "Lu8 Mg4 S16",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -167.78283188,
"energy_per_atom": -5.9922439957142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.73483188,
"band_gap": 1.9883,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.377000Z",
"spacegroup": 62
},
{
"id": "mp-1196526",
"created_at": "2022-09-04T14:48:00.998022Z",
"structure_string": "Nb24 I44\n1.0\n11.634566 0.000000 0.000000\n0.000000 13.867474 0.000000\n0.000000 0.000000 16.071367\nNb I\n24 44\ndirect\n0.904851 0.272458 0.604625 Nb\n0.404851 0.727542 0.395375 Nb\n0.404851 0.227542 0.104625 Nb\n0.904851 0.772458 0.895375 Nb\n0.106792 0.224158 0.402043 Nb\n0.606792 0.775842 0.597957 Nb\n0.606792 0.275842 0.902043 Nb\n0.106792 0.724158 0.097957 Nb\n0.867365 0.171747 0.454276 Nb\n0.367365 0.828253 0.545724 Nb\n0.367365 0.328253 0.954276 Nb\n0.867365 0.671747 0.045724 Nb\n0.128970 0.330067 0.549079 Nb\n0.628970 0.669933 0.450921 Nb\n0.628970 0.169933 0.049079 Nb\n0.128970 0.830067 0.950921 Nb\n0.067957 0.128539 0.549186 Nb\n0.567957 0.871461 0.450814 Nb\n0.567957 0.371461 0.049186 Nb\n0.067957 0.628539 0.950814 Nb\n0.929291 0.369060 0.451034 Nb\n0.429291 0.630940 0.548966 Nb\n0.429291 0.130940 0.951034 Nb\n0.929291 0.869060 0.048966 Nb\n0.842217 0.071417 0.610651 I\n0.342217 0.928583 0.389349 I\n0.342217 0.428583 0.110651 I\n0.842217 0.571417 0.889349 I\n0.152698 0.427627 0.389253 I\n0.652698 0.572373 0.610747 I\n0.652698 0.072373 0.889253 I\n0.152698 0.927627 0.110747 I\n0.968064 0.475122 0.604004 I\n0.468064 0.524878 0.395996 I\n0.468064 0.024878 0.104004 I\n0.968064 0.975122 0.895996 I\n0.022835 0.028240 0.392727 I\n0.522835 0.971760 0.607273 I\n0.522835 0.471760 0.892727 I\n0.022835 0.528240 0.107273 I\n0.099207 0.228604 0.708359 I\n0.599207 0.771396 0.291641 I\n0.599207 0.271396 0.208359 I\n0.099207 0.728604 0.791641 I\n0.912378 0.266597 0.293737 I\n0.412378 0.733403 0.706263 I\n0.412378 0.233403 0.793737 I\n0.912378 0.766597 0.206263 I\n0.702427 0.314156 0.504885 I\n0.202427 0.685844 0.495115 I\n0.202427 0.185844 0.004885 I\n0.702427 0.814156 0.995115 I\n0.299921 0.187490 0.508869 I\n0.799921 0.812510 0.491131 I\n0.799921 0.312510 0.008869 I\n0.299921 0.687490 0.991131 I\n0.164857 0.941878 0.612761 I\n0.664857 0.058122 0.387239 I\n0.664857 0.558122 0.112761 I\n0.164857 0.441878 0.887239 I\n0.817578 0.544519 0.376359 I\n0.317578 0.455481 0.623641 I\n0.317578 0.955481 0.876359 I\n0.817578 0.044519 0.123641 I\n0.765693 0.320675 0.758926 I\n0.265693 0.679325 0.241074 I\n0.265693 0.179325 0.258926 I\n0.765693 0.820675 0.741074 I\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Nb",
"I"
],
"chemical_system": "I-Nb",
"density": 5.003767424685228,
"density_atomic": 0.026224580286256072,
"volume": 2592.9871615767224,
"volume_molar": 22.963725993952778,
"formula_full": "Nb24 I44",
"formula_reduced": "Nb6I11",
"formula_anonymous": "A6B11",
"energy": -357.57113342,
"energy_per_atom": -5.2583990208823534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.89513342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.31232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.195000Z",
"spacegroup": 33
},
{
"id": "mp-1229247",
"created_at": "2022-09-04T14:48:01.011066Z",
"structure_string": "Ba10 Ge3 C3 O26\n1.0\n-0.000321 0.001770 -7.877488\n-5.212451 -8.955926 0.002141\n-5.196918 8.946673 -0.002244\nBa Ge C O\n10 3 3 26\ndirect\n0.002473 0.334041 0.666589 Ba\n0.494658 0.666333 0.332875 Ba\n0.247885 0.252167 0.008569 Ba\n0.250637 0.991902 0.243847 Ba\n0.246648 0.757108 0.747564 Ba\n0.745797 0.739381 0.969763 Ba\n0.744561 0.025204 0.763875 Ba\n0.746318 0.233779 0.260428 Ba\n0.493410 0.334273 0.664771 Ba\n0.999970 0.667741 0.336638 Ba\n0.243873 0.367163 0.393762 Ge\n0.242850 0.606774 0.974071 Ge\n0.243674 0.026645 0.632747 Ge\n0.745046 0.617793 0.591538 C\n0.745074 0.406860 0.028517 C\n0.743713 0.972369 0.381007 C\n0.245799 0.831162 0.522293 O\n0.244906 0.477390 0.307201 O\n0.244034 0.691943 0.169775 O\n0.743080 0.123144 0.476136 O\n0.743720 0.522357 0.648149 O\n0.743354 0.348507 0.876151 O\n0.249280 0.123863 0.531361 O\n0.248683 0.469339 0.591282 O\n0.249905 0.409580 0.876609 O\n0.747619 0.894624 0.457636 O\n0.747336 0.541493 0.438380 O\n0.750746 0.560313 0.106032 O\n0.062750 0.090705 0.750802 O\n0.063876 0.248583 0.340982 O\n0.062161 0.659684 0.908143 O\n0.607590 0.926798 0.281929 O\n0.609046 0.717441 0.646324 O\n0.603797 0.354711 0.068353 O\n0.426196 0.090843 0.750367 O\n0.427558 0.251294 0.342266 O\n0.425569 0.662100 0.911026 O\n0.883322 0.929424 0.285589 O\n0.882257 0.716751 0.644651 O\n0.886940 0.358534 0.072433 O\n0.339089 0.998459 0.999667 O\n0.798800 0.001424 0.999901 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"C",
"O"
],
"chemical_system": "Ba-C-Ge-O",
"density": 4.622356903267078,
"density_atomic": 0.05722046816169453,
"volume": 734.0030822767077,
"volume_molar": 10.524452094629035,
"formula_full": "Ba10 Ge3 C3 O26",
"formula_reduced": "Ba10Ge3C3O26",
"formula_anonymous": "A3B3C10D26",
"energy": -289.34555893000004,
"energy_per_atom": -6.8891799745238105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.48355893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.997169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.356000Z",
"spacegroup": 143
}
]
}