HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10413",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10411",
"results": [
{
"id": "mp-556576",
"created_at": "2022-09-04T14:40:15.073668Z",
"structure_string": "Zn8 S8\n1.0\n25.210022 -1.927074 0.000000\n25.210022 1.927074 0.000000\n25.062715 0.000000 3.334539\nZn S\n8 8\ndirect\n0.541679 0.541679 0.541679 Zn\n0.000019 0.000019 0.000019 Zn\n0.458347 0.458347 0.458347 Zn\n0.833350 0.833350 0.833350 Zn\n0.625020 0.625020 0.625020 Zn\n0.916682 0.916682 0.916682 Zn\n0.750003 0.750003 0.750003 Zn\n0.375011 0.375011 0.375011 Zn\n0.656261 0.656261 0.656261 S\n0.572900 0.572900 0.572900 S\n0.489569 0.489569 0.489569 S\n0.864571 0.864571 0.864571 S\n0.781235 0.781235 0.781235 S\n0.406217 0.406217 0.406217 S\n0.031238 0.031238 0.031238 S\n0.947904 0.947904 0.947904 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996597932340106,
"density_atomic": 0.04938357986333686,
"volume": 323.99433261578207,
"volume_molar": 12.194621727840618,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.96868633,
"energy_per_atom": -3.748042895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.94468633,
"band_gap": 2.0892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.301000Z",
"spacegroup": 160
},
{
"id": "mp-1110682",
"created_at": "2022-09-04T14:40:15.101371Z",
"structure_string": "Rb2 Li1 Nd1 Cl6\n1.0\n0.000000 5.325808 5.325808\n5.325808 0.000000 5.325808\n5.325808 5.325808 0.000000\nRb Li Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.744005 0.255995 0.255995 Cl\n0.255995 0.255995 0.744005 Cl\n0.255995 0.744005 0.744005 Cl\n0.255995 0.744005 0.255995 Cl\n0.744005 0.255995 0.744005 Cl\n0.744005 0.744005 0.255995 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Nd",
"Cl"
],
"chemical_system": "Cl-Li-Nd-Rb",
"density": 2.9395693063235293,
"density_atomic": 0.033098894396108,
"volume": 302.12489518005987,
"volume_molar": 18.19438645874566,
"formula_full": "Rb2 Li1 Nd1 Cl6",
"formula_reduced": "Rb2LiNdCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.10962945,
"energy_per_atom": -4.410962945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.42562945,
"band_gap": 4.8504000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.850000Z",
"spacegroup": 225
},
{
"id": "mp-1365585",
"created_at": "2022-09-04T14:40:15.108442Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n3.028450 5.222718 0.000000\n-3.028450 5.222718 0.000000\n0.000000 3.477808 19.757573\nMg Mn O\n8 16 32\ndirect\n0.851956 0.851956 0.970545 Mg\n0.375538 0.375538 0.874939 Mg\n0.602853 0.602853 0.718654 Mg\n0.125340 0.125340 0.624613 Mg\n0.874861 0.874861 0.375146 Mg\n0.999274 0.999274 0.499810 Mg\n0.625227 0.625227 0.125380 Mg\n0.750404 0.750404 0.250623 Mg\n0.375746 0.873457 0.874975 Mn\n0.248854 0.248854 0.749375 Mn\n0.873457 0.375746 0.874975 Mn\n0.351851 0.351851 0.465627 Mn\n0.127370 0.626365 0.624499 Mn\n0.899477 0.899477 0.780205 Mn\n0.101154 0.101154 0.218466 Mn\n0.626365 0.127370 0.624499 Mn\n0.874841 0.375005 0.375221 Mn\n0.648351 0.648351 0.532370 Mn\n0.375005 0.874841 0.375221 Mn\n0.121569 0.623808 0.125625 Mn\n0.623808 0.121569 0.125625 Mn\n0.397982 0.397982 0.284073 Mn\n0.501876 0.501876 0.999210 Mn\n0.149791 0.149791 0.031098 Mn\n0.678685 0.226858 0.936221 O\n0.567270 0.567270 0.821848 O\n0.226858 0.678685 0.936221 O\n0.681834 0.681834 0.938540 O\n0.070108 0.070108 0.811769 O\n0.431419 0.978795 0.685818 O\n0.518664 0.072729 0.813693 O\n0.316620 0.316620 0.571618 O\n0.978795 0.431419 0.685818 O\n0.182687 0.182687 0.926311 O\n0.429464 0.429464 0.683975 O\n0.072729 0.518664 0.813693 O\n0.185654 0.724889 0.431997 O\n0.819625 0.819625 0.569714 O\n0.276840 0.813929 0.568913 O\n0.067362 0.067362 0.322081 O\n0.724889 0.185654 0.431997 O\n0.933298 0.933298 0.677553 O\n0.176647 0.176647 0.430901 O\n0.813929 0.276840 0.568913 O\n0.572884 0.572884 0.319537 O\n0.935390 0.472085 0.181241 O\n0.025152 0.563702 0.318462 O\n0.816911 0.816911 0.071873 O\n0.472085 0.935390 0.181241 O\n0.682462 0.682462 0.428552 O\n0.930315 0.930315 0.181648 O\n0.563702 0.025152 0.318462 O\n0.324544 0.324544 0.064707 O\n0.766827 0.320978 0.064012 O\n0.432364 0.432364 0.177886 O\n0.320978 0.766827 0.064012 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.212262834750176,
"density_atomic": 0.08959988484344046,
"volume": 625.0008032694443,
"volume_molar": 6.721147879288681,
"formula_full": "Mg8 Mn16 O32",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -446.42274331,
"energy_per_atom": -7.971834701964285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.75074331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9996893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.902000Z",
"spacegroup": 8
},
{
"id": "mp-558260",
"created_at": "2022-09-04T14:40:15.218892Z",
"structure_string": "Hg48 Cl24 O16\n1.0\n-8.179694 8.179694 8.179694\n8.179694 -8.179694 8.179694\n8.179694 8.179694 -8.179694\nHg Cl O\n48 24 16\ndirect\n0.158061 0.478070 0.660285 Hg\n0.317785 0.320009 0.478070 Hg\n0.002224 0.182215 0.660285 Hg\n0.679991 0.658061 0.997776 Hg\n0.660285 0.158061 0.478070 Hg\n0.339715 0.841939 0.521930 Hg\n0.182215 0.660285 0.002224 Hg\n0.502224 0.160285 0.682215 Hg\n0.160285 0.682215 0.502224 Hg\n0.320009 0.478070 0.317785 Hg\n0.658061 0.160285 0.978070 Hg\n0.021930 0.179991 0.182215 Hg\n0.341939 0.002224 0.320009 Hg\n0.182215 0.021930 0.179991 Hg\n0.817785 0.339715 0.997776 Hg\n0.682215 0.502224 0.160285 Hg\n0.478070 0.660285 0.158061 Hg\n0.997776 0.679991 0.658061 Hg\n0.497776 0.839715 0.317785 Hg\n0.997776 0.817785 0.339715 Hg\n0.658061 0.997776 0.679991 Hg\n0.521930 0.339715 0.841939 Hg\n0.339715 0.997776 0.817785 Hg\n0.179991 0.182215 0.021930 Hg\n0.521930 0.682215 0.679991 Hg\n0.679991 0.521930 0.682215 Hg\n0.839715 0.317785 0.497776 Hg\n0.317785 0.497776 0.839715 Hg\n0.002224 0.320009 0.341939 Hg\n0.978070 0.820009 0.817785 Hg\n0.320009 0.341939 0.002224 Hg\n0.158061 0.179991 0.497776 Hg\n0.817785 0.978070 0.820009 Hg\n0.341939 0.839715 0.021930 Hg\n0.820009 0.502224 0.841939 Hg\n0.820009 0.817785 0.978070 Hg\n0.841939 0.820009 0.502224 Hg\n0.978070 0.658061 0.160285 Hg\n0.497776 0.158061 0.179991 Hg\n0.021930 0.341939 0.839715 Hg\n0.160285 0.978070 0.658061 Hg\n0.660285 0.002224 0.182215 Hg\n0.502224 0.841939 0.820009 Hg\n0.839715 0.021930 0.341939 Hg\n0.478070 0.317785 0.320009 Hg\n0.841939 0.521930 0.339715 Hg\n0.179991 0.497776 0.158061 Hg\n0.682215 0.679991 0.521930 Hg\n0.986851 0.513149 0.750000 Cl\n0.473701 0.486851 0.736851 Cl\n0.236851 0.750000 0.263149 Cl\n0.250000 0.013149 0.486851 Cl\n0.263149 0.236851 0.750000 Cl\n0.973701 0.236851 0.986851 Cl\n0.763149 0.250000 0.736851 Cl\n0.236851 0.986851 0.973701 Cl\n0.513149 0.750000 0.986851 Cl\n0.250000 0.736851 0.763149 Cl\n0.986851 0.973701 0.236851 Cl\n0.736851 0.763149 0.250000 Cl\n0.263149 0.526299 0.513149 Cl\n0.763149 0.013149 0.026299 Cl\n0.013149 0.026299 0.763149 Cl\n0.486851 0.250000 0.013149 Cl\n0.750000 0.986851 0.513149 Cl\n0.013149 0.486851 0.250000 Cl\n0.736851 0.473701 0.486851 Cl\n0.526299 0.513149 0.263149 Cl\n0.750000 0.263149 0.236851 Cl\n0.486851 0.736851 0.473701 Cl\n0.026299 0.763149 0.013149 Cl\n0.513149 0.263149 0.526299 Cl\n0.000000 0.903093 0.500000 O\n0.000000 0.096907 0.500000 O\n0.596907 0.500000 0.000000 O\n0.403093 0.500000 0.000000 O\n0.403093 0.403093 0.403093 O\n0.500000 0.000000 0.096907 O\n0.596907 0.596907 0.596907 O\n0.000000 0.596907 0.500000 O\n0.096907 0.096907 0.096907 O\n0.500000 0.000000 0.403093 O\n0.000000 0.403093 0.500000 O\n0.500000 0.000000 0.903093 O\n0.903093 0.500000 0.000000 O\n0.500000 0.000000 0.596907 O\n0.096907 0.500000 0.000000 O\n0.903093 0.903093 0.903093 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.143054896023862,
"density_atomic": 0.04019865380130329,
"volume": 2189.1280348583946,
"volume_molar": 14.980951326794816,
"formula_full": "Hg48 Cl24 O16",
"formula_reduced": "Hg6Cl3O2",
"formula_anonymous": "A2B3C6",
"energy": -190.19239863,
"energy_per_atom": -2.161277257159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.46439863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8980915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.067000Z",
"spacegroup": 230
},
{
"id": "mp-1192315",
"created_at": "2022-09-04T14:40:14.996274Z",
"structure_string": "La6 Al2 Fe2 S14\n1.0\n5.112910 -8.855820 0.000000\n5.112910 8.855820 0.000000\n0.000000 0.000000 5.995378\nLa Al Fe S\n6 2 2 14\ndirect\n0.233405 0.375626 0.256249 La\n0.624374 0.857779 0.256249 La\n0.142221 0.766595 0.256249 La\n0.766595 0.624374 0.756249 La\n0.375626 0.142221 0.756249 La\n0.857779 0.233405 0.756249 La\n0.333333 0.666667 0.836674 Al\n0.666667 0.333333 0.336674 Al\n0.000000 0.000000 0.478649 Fe\n0.000000 0.000000 0.978649 Fe\n0.143065 0.232107 0.714859 S\n0.767893 0.910958 0.714859 S\n0.089042 0.856935 0.714859 S\n0.856935 0.767893 0.214859 S\n0.232107 0.089042 0.214859 S\n0.910958 0.143065 0.214859 S\n0.099846 0.519333 0.980955 S\n0.480667 0.580513 0.980955 S\n0.419487 0.900154 0.980955 S\n0.900154 0.480667 0.480955 S\n0.519333 0.419487 0.480955 S\n0.580513 0.099846 0.480955 S\n0.333333 0.666667 0.466890 S\n0.666667 0.333333 0.966890 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-La-S",
"density": 4.4286660650973815,
"density_atomic": 0.0442046287294163,
"volume": 542.9295684600789,
"volume_molar": 13.623326183469384,
"formula_full": "La6 Al2 Fe2 S14",
"formula_reduced": "La3AlFeS7",
"formula_anonymous": "ABC3D7",
"energy": -158.7824956,
"energy_per_atom": -6.615937316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.7404956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.120000Z",
"spacegroup": 173
},
{
"id": "mp-1025986",
"created_at": "2022-09-04T14:40:15.003031Z",
"structure_string": "Te2 Mo3 S4\n1.0\n1.652270 -2.861816 0.000000\n1.652270 2.861816 0.000000\n0.000000 0.000000 30.477833\nTe Mo S\n2 3 4\ndirect\n0.000000 0.000000 0.062838 Te\n0.000000 0.000000 0.937162 Te\n0.000000 0.000000 0.768625 Mo\n0.000000 0.000000 0.231375 Mo\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.718449 S\n0.333333 0.666667 0.181155 S\n0.333333 0.666667 0.818845 S\n0.333333 0.666667 0.281551 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Te",
"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 3.867372456793466,
"density_atomic": 0.031225234153833235,
"volume": 288.22842306516867,
"volume_molar": 19.286134830347518,
"formula_full": "Te2 Mo3 S4",
"formula_reduced": "Te2Mo3S4",
"formula_anonymous": "A2B3C4",
"energy": -63.62448838,
"energy_per_atom": -7.069387597777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.76848838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.139000Z",
"spacegroup": 187
},
{
"id": "mp-35644",
"created_at": "2022-09-04T14:40:15.006045Z",
"structure_string": "Sr6 Fe2 N6\n1.0\n3.821331 -6.618740 0.000000\n3.821331 6.618740 0.000000\n0.000000 0.000000 5.323760\nSr Fe N\n6 2 6\ndirect\n0.725803 0.086134 0.250000 Sr\n0.639669 0.725803 0.750000 Sr\n0.086134 0.360331 0.750000 Sr\n0.913866 0.639669 0.250000 Sr\n0.360331 0.274197 0.250000 Sr\n0.274197 0.913866 0.750000 Sr\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.687007 0.115647 0.750000 N\n0.571360 0.687007 0.250000 N\n0.115647 0.428640 0.250000 N\n0.884353 0.571360 0.750000 N\n0.428640 0.312993 0.750000 N\n0.312993 0.884353 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 4.44853500485756,
"density_atomic": 0.05198638184314932,
"volume": 269.3012959093805,
"volume_molar": 11.584073648690724,
"formula_full": "Sr6 Fe2 N6",
"formula_reduced": "Sr3FeN3",
"formula_anonymous": "AB3C3",
"energy": -87.57801577,
"energy_per_atom": -6.255572555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.41201577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0416103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.017000Z",
"spacegroup": 176
},
{
"id": "mp-25927",
"created_at": "2022-09-04T14:40:15.011411Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n5.084420 0.000000 0.000000\n0.000000 11.995326 0.000000\n0.000000 0.000000 13.017673\nLi Ni P O\n4 4 12 36\ndirect\n0.017057 0.000369 0.250000 Li\n0.017057 0.499631 0.750000 Li\n0.982943 0.500369 0.250000 Li\n0.982943 0.999631 0.750000 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.757898 0.250000 0.500000 P\n0.757898 0.250000 0.000000 P\n0.501336 0.915646 0.364788 P\n0.501336 0.915646 0.135212 P\n0.242102 0.750000 0.000000 P\n0.242102 0.750000 0.500000 P\n0.498664 0.084354 0.635212 P\n0.498664 0.084354 0.864788 P\n0.498664 0.415646 0.135212 P\n0.498664 0.415646 0.364788 P\n0.501336 0.584354 0.635212 P\n0.501336 0.584354 0.864788 P\n0.904223 0.343741 0.949960 O\n0.904223 0.343741 0.550040 O\n0.904223 0.156259 0.449960 O\n0.904223 0.156259 0.050040 O\n0.095777 0.656259 0.050040 O\n0.095777 0.656259 0.449960 O\n0.095777 0.843741 0.550040 O\n0.095777 0.843741 0.949960 O\n0.209481 0.055978 0.633617 O\n0.209481 0.055978 0.866383 O\n0.209481 0.444022 0.133617 O\n0.209481 0.444022 0.366383 O\n0.305765 0.003747 0.103675 O\n0.305765 0.003747 0.396325 O\n0.305765 0.496253 0.603675 O\n0.305765 0.496253 0.896325 O\n0.419647 0.621548 0.750000 O\n0.419647 0.878452 0.250000 O\n0.456199 0.700876 0.580420 O\n0.456199 0.700876 0.919580 O\n0.456199 0.799124 0.080420 O\n0.456199 0.799124 0.419580 O\n0.543801 0.200876 0.580420 O\n0.543801 0.200876 0.919580 O\n0.543801 0.299124 0.080420 O\n0.543801 0.299124 0.419580 O\n0.580353 0.121548 0.750000 O\n0.580353 0.378452 0.250000 O\n0.694235 0.503747 0.103675 O\n0.694235 0.503747 0.396325 O\n0.694235 0.996253 0.603675 O\n0.694235 0.996253 0.896325 O\n0.790519 0.555978 0.633617 O\n0.790519 0.555978 0.866383 O\n0.790519 0.944022 0.133617 O\n0.790519 0.944022 0.366383 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.531161317862581,
"density_atomic": 0.07053443554432638,
"volume": 793.9384439364738,
"volume_molar": 8.537873328858597,
"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -412.14825616,
"energy_per_atom": -7.359790288571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.25225616,
"band_gap": 4.5463000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.373000Z",
"spacegroup": 57
},
{
"id": "mp-1078582",
"created_at": "2022-09-04T14:40:15.017253Z",
"structure_string": "U3 In3 Pt3\n1.0\n3.694987 -6.399906 0.000000\n3.694987 6.399906 0.000000\n0.000000 0.000000 4.185283\nU In Pt\n3 3 3\ndirect\n0.000000 0.417640 0.500000 U\n0.582360 0.582360 0.500000 U\n0.417640 0.000000 0.500000 U\n0.000000 0.749319 0.000000 In\n0.250681 0.250681 0.000000 In\n0.749319 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"In",
"Pt"
],
"chemical_system": "In-Pt-U",
"density": 13.789699991167964,
"density_atomic": 0.045467510354735584,
"volume": 197.94354099844884,
"volume_molar": 13.244931849172112,
"formula_full": "U3 In3 Pt3",
"formula_reduced": "UInPt",
"formula_anonymous": "ABC",
"energy": -64.39240444,
"energy_per_atom": -7.154711604444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.39240444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8236954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.158000Z",
"spacegroup": 189
},
{
"id": "mp-1114110",
"created_at": "2022-09-04T14:40:15.028949Z",
"structure_string": "Rb3 Au1 Br6\n1.0\n0.000000 5.902348 5.902348\n5.902348 0.000000 5.902348\n5.902348 5.902348 0.000000\nRb Au Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.774370 0.225630 0.225630 Br\n0.225630 0.225630 0.774370 Br\n0.225630 0.774370 0.774370 Br\n0.225630 0.774370 0.225630 Br\n0.774370 0.225630 0.774370 Br\n0.774370 0.774370 0.225630 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 3.7664342988082526,
"density_atomic": 0.024316192291497986,
"volume": 411.24859846977114,
"volume_molar": 24.765969473376828,
"formula_full": "Rb3 Au1 Br6",
"formula_reduced": "Rb3AuBr6",
"formula_anonymous": "AB3C6",
"energy": -29.27558962,
"energy_per_atom": -2.927558962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.07158962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.683000Z",
"spacegroup": 225
},
{
"id": "mp-12418",
"created_at": "2022-09-04T14:40:15.030828Z",
"structure_string": "Sr4 Ca4 Ge4\n1.0\n4.969256 0.000000 0.000000\n0.000000 8.156003 0.000000\n0.000000 0.000000 9.207337\nSr Ca Ge\n4 4 4\ndirect\n0.250000 0.521974 0.178268 Sr\n0.250000 0.021974 0.321732 Sr\n0.750000 0.978026 0.678268 Sr\n0.750000 0.478026 0.821732 Sr\n0.750000 0.852586 0.073208 Ca\n0.250000 0.147414 0.926792 Ca\n0.750000 0.352586 0.426792 Ca\n0.250000 0.647414 0.573208 Ca\n0.750000 0.233201 0.106481 Ge\n0.250000 0.266799 0.606481 Ge\n0.250000 0.766799 0.893519 Ge\n0.750000 0.733201 0.393519 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Ge"
],
"chemical_system": "Ca-Ge-Sr",
"density": 3.5659039078571784,
"density_atomic": 0.03215721721865709,
"volume": 373.1666181934983,
"volume_molar": 18.7271825141202,
"formula_full": "Sr4 Ca4 Ge4",
"formula_reduced": "SrCaGe",
"formula_anonymous": "ABC",
"energy": -40.57995094,
"energy_per_atom": -3.3816625783333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.57995094,
"band_gap": 0.4356,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.589000Z",
"spacegroup": 62
},
{
"id": "mp-1516784",
"created_at": "2022-09-04T14:40:15.031690Z",
"structure_string": "Sr4 Ce2 Bi2 O12\n1.0\n6.032168 -0.004220 0.000477\n0.004271 6.229380 -0.003397\n0.013213 0.007134 8.656554\nSr Ce Bi O\n4 2 2 12\ndirect\n0.513689 0.550652 0.250068 Sr\n0.986400 0.050687 0.250050 Sr\n0.486311 0.449348 0.749932 Sr\n0.013600 0.949313 0.749950 Sr\n0.500000 -0.000000 -0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.200276 0.199866 0.945613 O\n0.299522 0.699684 0.554521 O\n0.799724 0.800134 0.054387 O\n0.700478 0.300316 0.445479 O\n0.302003 0.702368 0.943408 O\n0.197870 0.202624 0.556724 O\n0.697997 0.297632 0.056592 O\n0.802130 0.797376 0.443276 O\n0.396355 0.957939 0.248953 O\n0.103541 0.457976 0.250832 O\n0.603645 0.042061 0.751047 O\n0.896459 0.542024 0.749168 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ce-O-Sr",
"density": 6.333447744752313,
"density_atomic": 0.06148459960231615,
"volume": 325.2847075423842,
"volume_molar": 9.794551479478354,
"formula_full": "Sr4 Ce2 Bi2 O12",
"formula_reduced": "Sr2CeBiO6",
"formula_anonymous": "ABC2D6",
"energy": -144.09049423,
"energy_per_atom": -7.2045247114999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.84649423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.930000Z",
"spacegroup": 14
}
]
}