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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10179",
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"results": [
{
"id": "mp-1187216",
"created_at": "2022-09-04T14:44:14.823361Z",
"structure_string": "Sr1 Hg2 Pb1\n1.0\n0.000000 3.877044 3.877044\n3.877044 0.000000 3.877044\n3.877044 3.877044 0.000000\nSr Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sr",
"density": 9.915763321317822,
"density_atomic": 0.034318461197963765,
"volume": 116.55534252909142,
"volume_molar": 17.547816976005073,
"formula_full": "Sr1 Hg2 Pb1",
"formula_reduced": "SrHg2Pb",
"formula_anonymous": "ABC2",
"energy": -7.63954634,
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"updated_at": "2021-11-28T01:36:28.821000Z",
"spacegroup": 225
},
{
"id": "mp-1189701",
"created_at": "2022-09-04T14:40:17.585899Z",
"structure_string": "Sr4 Hg12\n1.0\n0.000000 9.931218 0.000000\n0.000000 0.000000 6.867008\n6.790568 0.000000 0.000000\nSr Hg\n4 12\ndirect\n0.250000 0.033095 0.008891 Sr\n0.250000 0.466905 0.508891 Sr\n0.750000 0.966905 0.991109 Sr\n0.750000 0.533095 0.491109 Sr\n0.990164 0.230450 0.732366 Hg\n0.509836 0.269550 0.232366 Hg\n0.490164 0.769550 0.267634 Hg\n0.009836 0.730450 0.767634 Hg\n0.009836 0.769550 0.267634 Hg\n0.490164 0.730450 0.767634 Hg\n0.509836 0.230450 0.732366 Hg\n0.990164 0.269550 0.232366 Hg\n0.250000 0.971576 0.512990 Hg\n0.250000 0.528424 0.012990 Hg\n0.750000 0.028424 0.487010 Hg\n0.750000 0.471576 0.987010 Hg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 9.887759559450572,
"density_atomic": 0.03454966268070299,
"volume": 463.1014822884646,
"volume_molar": 17.430389453161126,
"formula_full": "Sr4 Hg12",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -16.71417109,
"energy_per_atom": -1.044635693125,
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"energy_uncorrected": -16.71417109,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.406000Z",
"spacegroup": 62
},
{
"id": "mp-1080552",
"created_at": "2022-09-04T14:46:24.604152Z",
"structure_string": "Sr2 Hg6\n1.0\n3.494701 -6.053000 0.000000\n3.494701 6.053000 0.000000\n0.000000 0.000000 5.370604\nSr Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.842654 0.157346 0.250000 Hg\n0.842654 0.685307 0.250000 Hg\n0.314693 0.157346 0.250000 Hg\n0.157346 0.842654 0.750000 Hg\n0.157346 0.314693 0.750000 Hg\n0.685307 0.842654 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.07651249472599,
"density_atomic": 0.03520920038533145,
"volume": 227.21333948080485,
"volume_molar": 17.103883911288403,
"formula_full": "Sr2 Hg6",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -8.60686101,
"energy_per_atom": -1.07585762625,
"energy_above_hull": null,
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"energy_uncorrected": -8.60686101,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0033036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.880000Z",
"spacegroup": 194
},
{
"id": "mp-1080094",
"created_at": "2022-09-04T14:46:30.974696Z",
"structure_string": "Sr2 Hg6\n1.0\n3.407478 -6.276931 0.000000\n3.407478 6.276931 0.000000\n0.000000 0.000000 5.337114\nSr Hg\n2 6\ndirect\n0.666086 0.333914 0.250000 Sr\n0.333914 0.666086 0.750000 Sr\n0.689779 0.845341 0.250000 Hg\n0.157187 0.842813 0.250000 Hg\n0.154659 0.310221 0.250000 Hg\n0.310221 0.154659 0.750000 Hg\n0.842813 0.157187 0.750000 Hg\n0.845341 0.689779 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.028296877917983,
"density_atomic": 0.03504072609278391,
"volume": 228.30577137063023,
"volume_molar": 17.186118643928918,
"formula_full": "Sr2 Hg6",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -8.56965113,
"energy_per_atom": -1.07120639125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -8.56965113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.568000Z",
"spacegroup": 63
},
{
"id": "mp-982376",
"created_at": "2022-09-04T14:40:58.800328Z",
"structure_string": "Sr2 Hg6\n1.0\n5.514026 0.000000 0.000000\n0.000000 5.830686 0.000000\n0.000000 0.000000 7.056331\nSr Hg\n2 6\ndirect\n0.500000 0.845200 0.500000 Sr\n0.000000 0.154800 0.000000 Sr\n0.500000 0.336796 0.245800 Hg\n0.500000 0.336796 0.754200 Hg\n0.500000 0.808927 0.000000 Hg\n0.000000 0.663204 0.745800 Hg\n0.000000 0.663204 0.254200 Hg\n0.000000 0.191073 0.500000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.09198658153635,
"density_atomic": 0.035263269709769965,
"volume": 226.86495228159563,
"volume_molar": 17.07765845188065,
"formula_full": "Sr2 Hg6",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -8.47345778,
"energy_per_atom": -1.0591822225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -8.47345778,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0055575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.596000Z",
"spacegroup": 59
},
{
"id": "mp-1203966",
"created_at": "2022-09-04T14:40:57.752305Z",
"structure_string": "Sr8 Hg64\n1.0\n5.470973 0.000000 0.000000\n0.000000 13.495802 0.000000\n0.000000 0.000000 27.350314\nSr Hg\n8 64\ndirect\n0.250000 0.044386 0.298767 Sr\n0.250000 0.544386 0.201233 Sr\n0.750000 0.955614 0.701233 Sr\n0.750000 0.455614 0.798767 Sr\n0.250000 0.078135 0.905011 Sr\n0.250000 0.578135 0.594989 Sr\n0.750000 0.921865 0.094989 Sr\n0.750000 0.421865 0.405011 Sr\n0.250000 0.008013 0.448720 Hg\n0.250000 0.508013 0.051280 Hg\n0.750000 0.991987 0.551280 Hg\n0.750000 0.491987 0.948720 Hg\n0.250000 0.072601 0.157627 Hg\n0.250000 0.572601 0.342373 Hg\n0.750000 0.927399 0.842373 Hg\n0.750000 0.427399 0.657627 Hg\n0.250000 0.071248 0.773301 Hg\n0.250000 0.571248 0.726699 Hg\n0.750000 0.928752 0.226699 Hg\n0.750000 0.428752 0.273301 Hg\n0.250000 0.126368 0.667562 Hg\n0.250000 0.626368 0.832438 Hg\n0.750000 0.873632 0.332438 Hg\n0.750000 0.373632 0.167562 Hg\n0.250000 0.135598 0.539794 Hg\n0.250000 0.635598 0.960206 Hg\n0.750000 0.864402 0.460206 Hg\n0.750000 0.364402 0.039794 Hg\n0.250000 0.220543 0.407840 Hg\n0.250000 0.720543 0.092160 Hg\n0.750000 0.779457 0.592160 Hg\n0.750000 0.279457 0.907840 Hg\n0.250000 0.271969 0.218499 Hg\n0.250000 0.771969 0.281501 Hg\n0.750000 0.728031 0.781501 Hg\n0.750000 0.228031 0.718499 Hg\n0.250000 0.277799 0.815629 Hg\n0.250000 0.777799 0.684371 Hg\n0.750000 0.722201 0.184371 Hg\n0.750000 0.222201 0.315629 Hg\n0.250000 0.285675 0.986432 Hg\n0.250000 0.785675 0.513568 Hg\n0.750000 0.714325 0.013568 Hg\n0.750000 0.214325 0.486432 Hg\n0.250000 0.310394 0.106669 Hg\n0.250000 0.810394 0.393331 Hg\n0.750000 0.689606 0.893331 Hg\n0.750000 0.189606 0.606669 Hg\n0.250000 0.325561 0.604139 Hg\n0.250000 0.825561 0.895861 Hg\n0.750000 0.674439 0.395861 Hg\n0.750000 0.174439 0.104139 Hg\n0.250000 0.355039 0.320717 Hg\n0.250000 0.855039 0.179283 Hg\n0.750000 0.644961 0.679283 Hg\n0.750000 0.144961 0.820717 Hg\n0.250000 0.354077 0.714111 Hg\n0.250000 0.854077 0.785889 Hg\n0.750000 0.645923 0.285889 Hg\n0.750000 0.145923 0.214111 Hg\n0.250000 0.372537 0.490313 Hg\n0.250000 0.872537 0.009687 Hg\n0.750000 0.627463 0.509687 Hg\n0.750000 0.127463 0.990313 Hg\n0.250000 0.430036 0.894372 Hg\n0.250000 0.930036 0.605628 Hg\n0.750000 0.569964 0.105628 Hg\n0.750000 0.069964 0.394372 Hg\n0.250000 0.584490 0.453026 Hg\n0.250000 0.084490 0.046974 Hg\n0.750000 0.415510 0.546974 Hg\n0.750000 0.915510 0.953026 Hg\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 11.132715682629444,
"density_atomic": 0.03565388917978674,
"volume": 2019.4150387615766,
"volume_molar": 16.890557800393154,
"formula_full": "Sr8 Hg64",
"formula_reduced": "SrHg8",
"formula_anonymous": "AB8",
"energy": -45.21380234,
"energy_per_atom": -0.6279694769444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -45.21380234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.534000Z",
"spacegroup": 62
},
{
"id": "mp-1190152",
"created_at": "2022-09-04T14:44:07.758303Z",
"structure_string": "Sr2 Hg2 As4 O14\n1.0\n5.928150 0.000000 0.000000\n-1.127867 7.335672 0.000000\n-0.009790 -1.578847 7.517457\nSr Hg As O\n2 2 4 14\ndirect\n0.689055 0.273138 0.937080 Sr\n0.310945 0.726862 0.062920 Sr\n0.311331 0.826985 0.595159 Hg\n0.688669 0.173015 0.404841 Hg\n0.814877 0.775317 0.817044 As\n0.185123 0.224683 0.182956 As\n0.789636 0.667568 0.380510 As\n0.210364 0.332432 0.619490 As\n0.940075 0.224604 0.650349 O\n0.059925 0.775396 0.349651 O\n0.763660 0.630786 0.962020 O\n0.236340 0.369214 0.037980 O\n0.786381 0.621096 0.601254 O\n0.213619 0.378904 0.398746 O\n0.608292 0.915622 0.825096 O\n0.391708 0.084378 0.174904 O\n0.583363 0.807083 0.365883 O\n0.416637 0.192917 0.634117 O\n0.282070 0.551471 0.739516 O\n0.717930 0.448529 0.260484 O\n0.089307 0.892872 0.841228 O\n0.910693 0.107128 0.158772 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O-Sr",
"density": 5.587923236858271,
"density_atomic": 0.0672965250915299,
"volume": 326.9113816809684,
"volume_molar": 8.948665256949443,
"formula_full": "Sr2 Hg2 As4 O14",
"formula_reduced": "SrHgAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -134.27727686,
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"energy_uncorrected": -124.65927686,
"band_gap": 1.4788,
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"updated_at": "2021-11-28T01:36:29.126000Z",
"spacegroup": 2
},
{
"id": "mp-1197293",
"created_at": "2022-09-04T14:45:55.122367Z",
"structure_string": "Sr4 Hg4 I16 O32\n1.0\n11.575392 0.000000 0.000000\n0.000000 6.939490 0.000000\n0.000000 0.000000 14.985134\nSr Hg I O\n4 4 16 32\ndirect\n0.761682 0.250000 0.066076 Sr\n0.738318 0.250000 0.566076 Sr\n0.238318 0.750000 0.933924 Sr\n0.261682 0.750000 0.433924 Sr\n0.177926 0.250000 0.318326 Hg\n0.322074 0.250000 0.818326 Hg\n0.822074 0.750000 0.681674 Hg\n0.677926 0.750000 0.181674 Hg\n0.476645 0.250000 0.014004 I\n0.023355 0.250000 0.514004 I\n0.523355 0.750000 0.985996 I\n0.976645 0.750000 0.485996 I\n0.392848 0.250000 0.502240 I\n0.107152 0.250000 0.002240 I\n0.607152 0.750000 0.497760 I\n0.892848 0.750000 0.997760 I\n0.952071 0.550729 0.256301 I\n0.547929 0.949271 0.756301 I\n0.047929 0.050729 0.743699 I\n0.452071 0.449271 0.243699 I\n0.047929 0.449271 0.743699 I\n0.452071 0.050729 0.243699 I\n0.952071 0.949271 0.256301 I\n0.547929 0.550729 0.756301 I\n0.978890 0.250000 0.073104 O\n0.521110 0.250000 0.573104 O\n0.021110 0.750000 0.926896 O\n0.478890 0.750000 0.426896 O\n0.812620 0.511779 0.177706 O\n0.687380 0.988221 0.677706 O\n0.187380 0.011779 0.822294 O\n0.312620 0.488221 0.322294 O\n0.187380 0.488221 0.822294 O\n0.312620 0.011779 0.322294 O\n0.812620 0.988221 0.177706 O\n0.687380 0.511779 0.677706 O\n0.686805 0.956995 0.454580 O\n0.813195 0.543005 0.954581 O\n0.313195 0.456995 0.545419 O\n0.186805 0.043005 0.045420 O\n0.313195 0.043005 0.545419 O\n0.186805 0.456995 0.045420 O\n0.686805 0.543005 0.454580 O\n0.813195 0.956995 0.954581 O\n0.586198 0.946258 0.066012 O\n0.913802 0.553742 0.566012 O\n0.413802 0.446258 0.933988 O\n0.086198 0.053742 0.433988 O\n0.413802 0.053742 0.933988 O\n0.086198 0.446258 0.433988 O\n0.586198 0.553742 0.066012 O\n0.913802 0.946258 0.566012 O\n0.073855 0.750000 0.322781 O\n0.426145 0.750000 0.822781 O\n0.926145 0.250000 0.677219 O\n0.573855 0.250000 0.177219 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Hg",
"I",
"O"
],
"chemical_system": "Hg-I-O-Sr",
"density": 5.097696840642573,
"density_atomic": 0.04652261676713264,
"volume": 1203.7156095562311,
"volume_molar": 12.944544349565758,
"formula_full": "Sr4 Hg4 I16 O32",
"formula_reduced": "SrHg(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -240.49748518,
"energy_per_atom": -4.294597949642857,
"energy_above_hull": null,
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"band_gap": 0.3247,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.263000Z",
"spacegroup": 62
},
{
"id": "mp-28688",
"created_at": "2022-09-04T14:41:37.246769Z",
"structure_string": "Sr3 Hg3 O6\n1.0\n3.899835 0.000000 0.000000\n-1.949917 3.377356 0.000000\n0.000000 0.000000 19.244111\nSr Hg O\n3 3 6\ndirect\n0.328875 0.000000 0.166667 Sr\n0.000000 0.328875 0.833333 Sr\n0.671125 0.671125 0.500000 Sr\n0.664075 0.664075 0.000000 Hg\n0.000000 0.335925 0.333333 Hg\n0.335925 0.000000 0.666667 Hg\n0.665893 0.661577 0.896014 O\n0.338423 0.004316 0.562680 O\n0.995684 0.334107 0.229347 O\n0.004316 0.338423 0.437320 O\n0.661577 0.665893 0.103986 O\n0.334107 0.995684 0.770653 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"O"
],
"chemical_system": "Hg-O-Sr",
"density": 6.293361634115806,
"density_atomic": 0.047343495403407106,
"volume": 253.46670958174357,
"volume_molar": 12.72010169229417,
"formula_full": "Sr3 Hg3 O6",
"formula_reduced": "SrHgO2",
"formula_anonymous": "ABC2",
"energy": -60.17397750000001,
"energy_per_atom": -5.014498125,
"energy_above_hull": null,
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"energy_uncorrected": -56.05197749999999,
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"updated_at": "2021-11-28T01:35:29.570000Z",
"spacegroup": 166
},
{
"id": "mp-665922",
"created_at": "2022-09-04T14:42:20.245973Z",
"structure_string": "Sr1 Hg1 O2\n1.0\n6.512742 -1.949917 0.000000\n6.512742 1.949917 0.000000\n5.928936 0.000000 3.326515\nSr Hg O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Hg\n0.896014 0.896014 0.896014 O\n0.103986 0.103986 0.103986 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"O"
],
"chemical_system": "Hg-O-Sr",
"density": 6.293364398989576,
"density_atomic": 0.047343516202909205,
"volume": 84.48886607527061,
"volume_molar": 12.72009610395171,
"formula_full": "Sr1 Hg1 O2",
"formula_reduced": "SrHgO2",
"formula_anonymous": "ABC2",
"energy": -20.05831809,
"energy_per_atom": -5.0145795225,
"energy_above_hull": null,
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"energy_uncorrected": -18.68431809,
"band_gap": 2.1978,
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"total_magnetization": 1.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.741000Z",
"spacegroup": 166
},
{
"id": "mp-971975",
"created_at": "2022-09-04T14:40:24.121091Z",
"structure_string": "Sr1 Hg1 O3\n1.0\n4.236171 0.000000 0.000000\n0.000000 4.236171 0.000000\n0.000000 0.000000 4.236171\nSr Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"O"
],
"chemical_system": "Hg-O-Sr",
"density": 7.344072416468472,
"density_atomic": 0.0657732884844724,
"volume": 76.01870174364761,
"volume_molar": 9.155906445854066,
"formula_full": "Sr1 Hg1 O3",
"formula_reduced": "SrHgO3",
"formula_anonymous": "ABC3",
"energy": -23.64123931,
"energy_per_atom": -4.728247862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.58023931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.112000Z",
"spacegroup": 221
},
{
"id": "mp-1019277",
"created_at": "2022-09-04T14:40:31.409559Z",
"structure_string": "Sr2 Hg2 Pb2\n1.0\n2.562797 -4.438894 0.000000\n2.562797 4.438894 0.000000\n0.000000 0.000000 8.299719\nSr Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.665362 Sr\n0.000000 0.000000 0.165362 Sr\n0.666667 0.333333 0.474356 Hg\n0.333333 0.666667 0.974356 Hg\n0.666667 0.333333 0.880282 Pb\n0.333333 0.666667 0.380282 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sr",
"density": 8.712875253115888,
"density_atomic": 0.03177378003071218,
"volume": 188.8349448570635,
"volume_molar": 18.953176972267908,
"formula_full": "Sr2 Hg2 Pb2",
"formula_reduced": "SrHgPb",
"formula_anonymous": "ABC",
"energy": -14.20817873,
"energy_per_atom": -2.368029788333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.20817873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.366000Z",
"spacegroup": 186
}
]
}