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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=11564",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=11562",
"results": [
{
"id": "mp-1185716",
"created_at": "2022-09-04T14:47:58.040010Z",
"structure_string": "Mg16 Al12 V1\n1.0\n5.238122 -7.324231 0.000000\n5.238122 7.324231 0.000000\n-5.003021 0.000000 7.486792\nMg Al V\n16 12 1\ndirect\n0.005812 0.005812 0.005812 Mg\n0.995056 0.346353 0.995056 Mg\n0.680921 0.283987 0.680921 Mg\n0.408510 0.707968 0.408510 Mg\n0.315978 0.998218 0.598831 Mg\n0.408510 0.408510 0.707968 Mg\n0.998218 0.598831 0.315978 Mg\n0.995056 0.995056 0.346353 Mg\n0.283987 0.680921 0.680921 Mg\n0.598831 0.315978 0.998218 Mg\n0.998218 0.315978 0.598831 Mg\n0.680921 0.680921 0.283987 Mg\n0.346353 0.995056 0.995056 Mg\n0.315978 0.598831 0.998218 Mg\n0.707968 0.408510 0.408510 Mg\n0.598831 0.998218 0.315978 Mg\n0.360684 0.172464 0.360684 Al\n0.186422 0.812510 0.186422 Al\n0.632617 0.996224 0.813413 Al\n0.813413 0.632617 0.996224 Al\n0.172464 0.360684 0.360684 Al\n0.632617 0.813413 0.996224 Al\n0.812510 0.186422 0.186422 Al\n0.186422 0.186422 0.812510 Al\n0.996224 0.813413 0.632617 Al\n0.360684 0.360684 0.172464 Al\n0.996224 0.632617 0.813413 Al\n0.813413 0.996224 0.632617 Al\n0.697174 0.697174 0.697174 V\n",
"nsites": 29,
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"elements": [
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"Al",
"V"
],
"chemical_system": "Al-Mg-V",
"density": 2.2072503308418754,
"density_atomic": 0.05048177214146272,
"volume": 574.464777479179,
"volume_molar": 11.929337074626533,
"formula_full": "Mg16 Al12 V1",
"formula_reduced": "Mg16Al12V",
"formula_anonymous": "AB12C16",
"energy": -79.45347958,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.244000Z",
"spacegroup": 160
},
{
"id": "mp-1023144",
"created_at": "2022-09-04T14:45:36.281642Z",
"structure_string": "Mg12 Mn2 Cu2\n1.0\n4.858355 0.000000 0.000000\n0.000000 6.073902 0.000000\n0.000000 0.000000 10.535034\nMg Mn Cu\n12 2 2\ndirect\n0.000000 0.239330 0.587501 Mg\n0.000000 0.760670 0.587501 Mg\n0.000000 0.500000 0.834409 Mg\n0.500000 0.758390 0.911372 Mg\n0.500000 0.241610 0.911372 Mg\n0.500000 0.500000 0.666729 Mg\n0.000000 0.739330 0.087501 Mg\n0.000000 0.260670 0.087501 Mg\n0.000000 0.000000 0.334409 Mg\n0.500000 0.258390 0.411372 Mg\n0.500000 0.741610 0.411372 Mg\n0.500000 0.000000 0.166729 Mg\n0.000000 0.000000 0.827183 Mn\n0.000000 0.500000 0.327183 Mn\n0.500000 0.000000 0.673933 Cu\n0.500000 0.500000 0.173933 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Cu"
],
"chemical_system": "Cu-Mg-Mn",
"density": 2.8236207624851826,
"density_atomic": 0.05146678207106429,
"volume": 310.88013192485056,
"volume_molar": 11.701024462117624,
"formula_full": "Mg12 Mn2 Cu2",
"formula_reduced": "Mg6MnCu",
"formula_anonymous": "ABC6",
"energy": -43.8335362,
"energy_per_atom": -2.7395960125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.8335362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6385368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.652000Z",
"spacegroup": 38
},
{
"id": "mp-1213171",
"created_at": "2022-09-04T14:40:20.614145Z",
"structure_string": "K3 Yb1 Se6\n1.0\n-5.595899 -9.692382 0.000000\n-6.262651 10.077331 0.000000\n0.000000 0.000000 -64.397028\nK Yb Se\n3 1 6\ndirect\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.000000 Yb\n-0.000000 -0.000000 0.765224 Se\n-0.000000 -0.000000 0.234776 Se\n0.770073 0.758603 0.000000 Se\n0.229927 0.241397 0.000000 Se\n0.011471 0.241397 0.000000 Se\n0.988529 0.758603 0.000000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Yb",
"Se"
],
"chemical_system": "K-Se-Yb",
"density": 0.16826908869023902,
"density_atomic": 0.0013261967041001477,
"volume": 7540.359562863799,
"volume_molar": 454.09106668577857,
"formula_full": "K3 Yb1 Se6",
"formula_reduced": "K3YbSe6",
"formula_anonymous": "AB3C6",
"energy": -27.39571541,
"energy_per_atom": -2.739571541,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -24.56371541,
"band_gap": 0.0499,
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"is_magnetic": true,
"total_magnetization": 4.5137525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.383000Z",
"spacegroup": 65
},
{
"id": "mp-1096010",
"created_at": "2022-09-04T14:46:41.251232Z",
"structure_string": "Cs2 I1 Br1\n1.0\n-6.743196 6.946807 9.545157\n6.743196 -6.946807 9.545157\n6.743196 6.946807 -9.545157\nCs I Br\n2 1 1\ndirect\n0.758990 0.000000 0.758990 Cs\n0.241010 0.000000 0.241010 Cs\n0.500000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"I",
"Br"
],
"chemical_system": "Br-Cs-I",
"density": 0.4387999142202584,
"density_atomic": 0.002236484576226247,
"volume": 1788.521165099845,
"volume_molar": 269.2681552117616,
"formula_full": "Cs2 I1 Br1",
"formula_reduced": "Cs2IBr",
"formula_anonymous": "ABC2",
"energy": -10.9574046,
"energy_per_atom": -2.73935115,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -10.0444046,
"band_gap": 3.714,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.284000Z",
"spacegroup": 71
},
{
"id": "mp-1114181",
"created_at": "2022-09-04T14:42:17.287413Z",
"structure_string": "K1 Rb2 Ga1 I6\n1.0\n0.000000 6.183772 6.183772\n6.183772 0.000000 6.183772\n6.183772 6.183772 0.000000\nK Rb Ga I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.772596 0.227404 0.227404 I\n0.227404 0.227404 0.772596 I\n0.227404 0.772596 0.772596 I\n0.227404 0.772596 0.227404 I\n0.772596 0.227404 0.772596 I\n0.772596 0.772596 0.227404 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"I"
],
"chemical_system": "Ga-I-K-Rb",
"density": 3.655830613451066,
"density_atomic": 0.021145092968345398,
"volume": 472.9229620777827,
"volume_molar": 28.480086462685495,
"formula_full": "K1 Rb2 Ga1 I6",
"formula_reduced": "KRb2GaI6",
"formula_anonymous": "ABC2D6",
"energy": -27.39118007,
"energy_per_atom": -2.739118007,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -25.11718007,
"band_gap": 0.8478999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.119000Z",
"spacegroup": 225
},
{
"id": "mp-979952",
"created_at": "2022-09-04T14:40:27.030705Z",
"structure_string": "Yb3 Ti1\n1.0\n-2.522160 2.522160 5.068901\n2.522160 -2.522160 5.068901\n2.522160 2.522160 -5.068901\nYb Ti\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Ti"
],
"chemical_system": "Ti-Yb",
"density": 7.2996683813964705,
"density_atomic": 0.031012796067128468,
"volume": 128.97901857484362,
"volume_molar": 19.418245123609072,
"formula_full": "Yb3 Ti1",
"formula_reduced": "Yb3Ti",
"formula_anonymous": "AB3",
"energy": -10.95623149,
"energy_per_atom": -2.7390578725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -10.95623149,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.806416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.950000Z",
"spacegroup": 139
},
{
"id": "mp-982005",
"created_at": "2022-09-04T14:42:45.916339Z",
"structure_string": "Th1 Mg16 Al12\n1.0\n5.305920 -7.595549 0.000000\n5.305920 7.595549 0.000000\n-5.567285 0.000000 7.406111\nTh Mg Al\n1 16 12\ndirect\n0.372642 0.372642 0.372642 Th\n0.653326 0.995919 0.995919 Mg\n0.718472 0.316344 0.316344 Mg\n0.278619 0.614026 0.614026 Mg\n0.994582 0.994582 0.994582 Mg\n0.001621 0.689109 0.393113 Mg\n0.393113 0.001621 0.689109 Mg\n0.614026 0.614026 0.278619 Mg\n0.995919 0.995919 0.653326 Mg\n0.689109 0.393113 0.001621 Mg\n0.316344 0.718472 0.316344 Mg\n0.316344 0.316344 0.718472 Mg\n0.689109 0.001621 0.393113 Mg\n0.995919 0.653326 0.995919 Mg\n0.614026 0.278619 0.614026 Mg\n0.393113 0.689109 0.001621 Mg\n0.001621 0.393113 0.689109 Mg\n0.172284 0.810696 0.810696 Al\n0.811285 0.628225 0.628225 Al\n0.999839 0.364776 0.185715 Al\n0.628225 0.811285 0.628225 Al\n0.364776 0.185715 0.999839 Al\n0.810696 0.172284 0.810696 Al\n0.185715 0.364776 0.999839 Al\n0.185715 0.999839 0.364776 Al\n0.810696 0.810696 0.172284 Al\n0.364776 0.999839 0.185715 Al\n0.628225 0.628225 0.811285 Al\n0.999839 0.185715 0.364776 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Th",
"density": 2.6278546163375753,
"density_atomic": 0.048580045589630826,
"volume": 596.9529185907127,
"volume_molar": 12.396325871883077,
"formula_full": "Th1 Mg16 Al12",
"formula_reduced": "Th(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -79.43056484,
"energy_per_atom": -2.7389849944827587,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -79.43056484,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.093000Z",
"spacegroup": 160
},
{
"id": "mp-962062",
"created_at": "2022-09-04T14:47:45.052755Z",
"structure_string": "Ba1 Sr1 Sn1\n1.0\n0.000000 3.981781 3.981781\n3.981781 0.000000 3.981781\n3.981781 3.981781 0.000000\nBa Sr Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Sn-Sr",
"density": 4.519726824713432,
"density_atomic": 0.023760695528895016,
"volume": 126.25893027212719,
"volume_molar": 25.344968343525835,
"formula_full": "Ba1 Sr1 Sn1",
"formula_reduced": "BaSrSn",
"formula_anonymous": "ABC",
"energy": -8.21508311,
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"energy_above_hull": null,
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"energy_uncorrected": -8.21508311,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.787000Z",
"spacegroup": 216
},
{
"id": "mp-977204",
"created_at": "2022-09-04T14:48:03.295690Z",
"structure_string": "Na1 Tl2 Sb1\n1.0\n0.000000 3.918172 3.918172\n3.918172 0.000000 3.918172\n3.918172 3.918172 0.000000\nNa Tl Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Sb"
],
"chemical_system": "Na-Sb-Tl",
"density": 7.640100658778131,
"density_atomic": 0.033249070240490945,
"volume": 120.30411590663887,
"volume_molar": 18.11220799992836,
"formula_full": "Na1 Tl2 Sb1",
"formula_reduced": "NaTl2Sb",
"formula_anonymous": "ABC2",
"energy": -10.95247703,
"energy_per_atom": -2.7381192575,
"energy_above_hull": null,
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"energy_uncorrected": -10.76047703,
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"total_magnetization": 0.0001888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.044000Z",
"spacegroup": 225
},
{
"id": "mp-730522",
"created_at": "2022-09-04T14:40:14.257336Z",
"structure_string": "H1 Br1\n1.0\n0.000000 4.038815 4.254400\n1.676888 0.000000 4.254400\n1.676888 4.038815 0.000000\nH Br\n1 1\ndirect\n0.984730 0.011799 0.016527 H\n0.490234 0.498512 0.507042 Br\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Br-H",
"density": 2.3314997790365335,
"density_atomic": 0.0347059280895231,
"volume": 57.62704270120794,
"volume_molar": 17.351908136460242,
"formula_full": "H1 Br1",
"formula_reduced": "HBr",
"formula_anonymous": "AB",
"energy": -5.47572459,
"energy_per_atom": -2.737862295,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -4.94172459,
"band_gap": 2.4739000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.672000Z",
"spacegroup": 8
},
{
"id": "mp-1219844",
"created_at": "2022-09-04T14:47:05.755114Z",
"structure_string": "Rb12 Sn2 Bi6 O1\n1.0\n6.399138 -11.083631 0.000000\n6.399138 11.083631 0.000000\n0.000000 0.000000 6.479425\nRb Sn Bi O\n12 2 6 1\ndirect\n0.906754 0.453377 0.249040 Rb\n0.546623 0.453377 0.249040 Rb\n0.546623 0.093246 0.249040 Rb\n0.093246 0.546623 0.750960 Rb\n0.453377 0.546623 0.750960 Rb\n0.453377 0.906754 0.750960 Rb\n0.220116 0.110058 0.277527 Rb\n0.889942 0.110058 0.277527 Rb\n0.889942 0.779884 0.277527 Rb\n0.779884 0.889942 0.722473 Rb\n0.110058 0.889942 0.722473 Rb\n0.110058 0.220116 0.722473 Rb\n0.666667 0.333333 0.749913 Sn\n0.333333 0.666667 0.250087 Sn\n0.589663 0.794832 0.241277 Bi\n0.205168 0.794832 0.241277 Bi\n0.205168 0.410337 0.241277 Bi\n0.410337 0.205168 0.758723 Bi\n0.794832 0.205168 0.758723 Bi\n0.794832 0.589663 0.758723 Bi\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Rb-Sn",
"density": 4.576145076935917,
"density_atomic": 0.022848058242342612,
"volume": 919.1153041216543,
"volume_molar": 26.35734160043243,
"formula_full": "Rb12 Sn2 Bi6 O1",
"formula_reduced": "Rb12Sn2Bi6O",
"formula_anonymous": "AB2C6D12",
"energy": -57.49397853,
"energy_per_atom": -2.7378085014285714,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0789999999999999,
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"updated_at": "2021-11-28T01:37:52.549000Z",
"spacegroup": 164
},
{
"id": "mp-1185684",
"created_at": "2022-09-04T14:40:23.370894Z",
"structure_string": "Mg16 Al12 O1\n1.0\n-5.298935 5.298935 5.298935\n5.298935 -5.298935 5.298935\n5.298935 5.298935 -5.298935\nMg Al O\n16 12 1\ndirect\n0.783302 0.000000 0.000000 Mg\n0.216698 0.216698 0.216698 Mg\n0.723354 0.300527 0.300527 Mg\n0.276646 0.577174 0.577174 Mg\n0.000000 0.000000 0.783302 Mg\n0.000000 0.699473 0.422826 Mg\n0.577174 0.577174 0.276646 Mg\n0.422826 0.000000 0.699473 Mg\n0.699473 0.422826 0.000000 Mg\n0.300527 0.723354 0.300527 Mg\n0.300527 0.300527 0.723354 Mg\n0.699473 0.000000 0.422826 Mg\n0.422826 0.699473 0.000000 Mg\n0.577174 0.276646 0.577174 Mg\n0.000000 0.422826 0.699473 Mg\n0.000000 0.783302 0.000000 Mg\n0.196862 0.808346 0.808346 Al\n0.803138 0.611484 0.611484 Al\n0.611484 0.803138 0.611484 Al\n0.388516 0.191654 0.000000 Al\n0.000000 0.388516 0.191654 Al\n0.808346 0.196862 0.808346 Al\n0.191654 0.388516 0.000000 Al\n0.191654 0.000000 0.388516 Al\n0.808346 0.808346 0.196862 Al\n0.000000 0.191654 0.388516 Al\n0.388516 0.000000 0.191654 Al\n0.611484 0.611484 0.803138 Al\n0.000000 0.000000 0.000000 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 2.033044971020174,
"density_atomic": 0.048727286793192756,
"volume": 595.1490819318782,
"volume_molar": 12.358867395098423,
"formula_full": "Mg16 Al12 O1",
"formula_reduced": "Mg16Al12O",
"formula_anonymous": "AB12C16",
"energy": -79.39087574999999,
"energy_per_atom": -2.7376164051724134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.70387575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.330000Z",
"spacegroup": 217
}
]
}