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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=9",
"results": [
{
"id": "mp-1096533",
"created_at": "2022-09-04T14:47:24.200500Z",
"structure_string": "Mg2 Tl1 Hg1\n1.0\n-6.209700 6.420731 8.777173\n6.209700 -6.420731 8.777173\n6.209700 6.420731 -8.777173\nMg Tl Hg\n2 1 1\ndirect\n0.755237 0.000000 0.755237 Mg\n0.244763 0.000000 0.244763 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Tl",
"Hg"
],
"chemical_system": "Hg-Mg-Tl",
"density": 0.5380670646177989,
"density_atomic": 0.002857526370629769,
"volume": 1399.8121036126927,
"volume_molar": 210.74663813768348,
"formula_full": "Mg2 Tl1 Hg1",
"formula_reduced": "Mg2TlHg",
"formula_anonymous": "ABC2",
"energy": -1.75022188,
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"energy_uncorrected": -1.75022188,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.9998618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.578000Z",
"spacegroup": 71
},
{
"id": "mp-1097282",
"created_at": "2022-09-04T14:39:40.260156Z",
"structure_string": "Li1 Cd1 Hg2\n1.0\n-5.757913 5.836900 8.247286\n5.757913 -5.836900 8.247286\n5.757913 5.836900 -8.247286\nLi Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.237947 0.237947 Hg\n0.000000 0.762053 0.762053 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Li",
"density": 0.779611312960708,
"density_atomic": 0.0036077928475945864,
"volume": 1108.7111064779976,
"volume_molar": 166.92035863464625,
"formula_full": "Li1 Cd1 Hg2",
"formula_reduced": "LiCdHg2",
"formula_anonymous": "ABC2",
"energy": -1.7696006,
"energy_per_atom": -0.44240015,
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"is_stable": null,
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"energy_uncorrected": -1.7696006,
"band_gap": 0.0521,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.454000Z",
"spacegroup": 71
},
{
"id": "mp-1097441",
"created_at": "2022-09-04T14:44:00.143731Z",
"structure_string": "Mg1 In1 Hg2\n1.0\n-6.008806 6.324508 8.499362\n6.008806 -6.324508 8.499362\n6.008806 6.324508 -8.499362\nMg In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n0.245169 0.000000 0.245169 Hg\n0.754831 0.000000 0.754831 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"In",
"Hg"
],
"chemical_system": "Hg-In-Mg",
"density": 0.6944248110651797,
"density_atomic": 0.00309598426136157,
"volume": 1291.9962319966241,
"volume_molar": 194.51457926183215,
"formula_full": "Mg1 In1 Hg2",
"formula_reduced": "MgInHg2",
"formula_anonymous": "ABC2",
"energy": -1.77012961,
"energy_per_atom": -0.4425324025,
"energy_above_hull": null,
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"energy_uncorrected": -1.77012961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0000375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.025000Z",
"spacegroup": 71
},
{
"id": "mp-988484",
"created_at": "2022-09-04T14:45:28.200895Z",
"structure_string": "Si8 Ag20 O26\n1.0\n8.112055 0.000000 0.000000\n-1.722386 9.225512 0.000000\n-1.689428 -5.004089 10.329754\nSi Ag O\n8 20 26\ndirect\n0.778862 0.909878 0.755427 Si\n0.221138 0.090122 0.244573 Si\n0.267957 0.429369 0.245023 Si\n0.557300 0.983796 0.250324 Si\n0.916658 0.520969 0.251322 Si\n0.732043 0.570631 0.754977 Si\n0.442700 0.016204 0.749676 Si\n0.083342 0.479031 0.748678 Si\n0.110754 0.310486 0.641639 Ag\n0.159128 0.575961 0.916636 Ag\n0.576630 0.802048 0.161011 Ag\n0.334066 0.506064 0.432728 Ag\n0.213822 0.030981 0.070146 Ag\n0.150827 0.874246 0.928603 Ag\n0.320200 0.939958 0.569513 Ag\n0.849173 0.125754 0.071397 Ag\n0.840872 0.424039 0.083364 Ag\n0.679800 0.060042 0.430487 Ag\n0.786178 0.969019 0.929854 Ag\n0.985994 0.960261 0.429050 Ag\n0.560932 0.563801 0.083988 Ag\n0.439068 0.436199 0.916012 Ag\n0.632934 0.341214 0.447991 Ag\n0.423370 0.197952 0.838989 Ag\n0.665934 0.493936 0.567272 Ag\n0.889246 0.689514 0.358361 Ag\n0.014006 0.039739 0.570950 Ag\n0.367066 0.658786 0.552009 Ag\n0.594735 0.750070 0.613225 O\n0.620050 0.203278 0.114449 O\n0.724550 0.827808 0.377074 O\n0.356353 0.646746 0.123414 O\n0.830669 0.732447 0.763454 O\n0.883858 0.798831 0.890203 O\n0.185833 0.210032 0.879321 O\n0.275450 0.172192 0.622926 O\n0.643647 0.353254 0.876586 O\n0.405265 0.249930 0.386775 O\n0.433326 0.101293 0.254897 O\n0.169331 0.267553 0.236546 O\n0.116142 0.201169 0.109797 O\n0.814167 0.789968 0.120679 O\n0.174641 0.820363 0.373137 O\n0.825359 0.179637 0.626863 O\n0.183421 0.669036 0.734652 O\n0.561738 0.188614 0.743884 O\n0.933561 0.429240 0.380387 O\n0.112868 0.545162 0.231758 O\n0.887132 0.454838 0.768242 O\n0.379950 0.796722 0.885551 O\n0.066439 0.570760 0.619613 O\n0.816579 0.330964 0.265348 O\n0.438262 0.811386 0.256116 O\n0.566674 0.898707 0.745103 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.010221710094363,
"density_atomic": 0.06985257433306441,
"volume": 773.0566914044189,
"volume_molar": 8.621215205735727,
"formula_full": "Si8 Ag20 O26",
"formula_reduced": "Si4Ag10O13",
"formula_anonymous": "A4B10C13",
"energy": -23.95098667,
"energy_per_atom": -0.44353679018518516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.76498667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8774388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.046000Z",
"spacegroup": 2
},
{
"id": "mp-1097453",
"created_at": "2022-09-04T14:41:54.930994Z",
"structure_string": "Ba2 Na1 Cd1\n1.0\n-7.264480 7.392651 10.307039\n7.264480 -7.392651 10.307039\n7.264480 7.392651 -10.307039\nBa Na Cd\n2 1 1\ndirect\n0.735877 0.000000 0.735877 Ba\n0.264123 0.000000 0.264123 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Cd"
],
"chemical_system": "Ba-Cd-Na",
"density": 0.3075334198802796,
"density_atomic": 0.0018065972473044181,
"volume": 2214.10721507979,
"volume_molar": 333.3416326735523,
"formula_full": "Ba2 Na1 Cd1",
"formula_reduced": "Ba2NaCd",
"formula_anonymous": "ABC2",
"energy": -1.80176149,
"energy_per_atom": -0.4504403725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.80176149,
"band_gap": 0.1648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9997139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.740000Z",
"spacegroup": 71
},
{
"id": "mp-11952",
"created_at": "2022-09-04T14:39:39.859737Z",
"structure_string": "K3 Hg33\n1.0\n10.378871 0.000000 0.000000\n0.000000 10.378871 0.000000\n0.000000 0.000000 10.378871\nK Hg\n3 33\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.152828 0.152828 0.847172 Hg\n0.847172 0.152828 0.152828 Hg\n0.847172 0.847172 0.152828 Hg\n0.152828 0.847172 0.847172 Hg\n0.847172 0.152828 0.847172 Hg\n0.847172 0.847172 0.847172 Hg\n0.344988 0.344988 0.000000 Hg\n0.344988 0.000000 0.344988 Hg\n0.344988 0.000000 0.655012 Hg\n0.000000 0.344988 0.655012 Hg\n0.000000 0.344988 0.344988 Hg\n0.655012 0.344988 0.000000 Hg\n0.344988 0.655012 0.000000 Hg\n0.655012 0.000000 0.344988 Hg\n0.000000 0.655012 0.655012 Hg\n0.655012 0.000000 0.655012 Hg\n0.000000 0.655012 0.344988 Hg\n0.655012 0.655012 0.000000 Hg\n0.267537 0.267537 0.500000 Hg\n0.267537 0.500000 0.267537 Hg\n0.267537 0.500000 0.732463 Hg\n0.500000 0.267537 0.732463 Hg\n0.500000 0.267537 0.267537 Hg\n0.732463 0.267537 0.500000 Hg\n0.267537 0.732463 0.500000 Hg\n0.732463 0.500000 0.267537 Hg\n0.500000 0.732463 0.732463 Hg\n0.732463 0.500000 0.732463 Hg\n0.500000 0.732463 0.267537 Hg\n0.732463 0.732463 0.500000 Hg\n0.152828 0.847172 0.152828 Hg\n0.152828 0.152828 0.152828 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 10.005761501093845,
"density_atomic": 0.03219972469115514,
"volume": 1118.0219814080817,
"volume_molar": 18.70246040225992,
"formula_full": "K3 Hg33",
"formula_reduced": "KHg11",
"formula_anonymous": "AB11",
"energy": -16.31638997,
"energy_per_atom": -0.4532330547222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.31638997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5012842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.520000Z",
"spacegroup": 221
},
{
"id": "mp-11953",
"created_at": "2022-09-04T14:46:19.464814Z",
"structure_string": "Rb3 Hg33\n1.0\n10.450851 0.000000 0.000000\n0.000000 10.450851 0.000000\n0.000000 0.000000 10.450851\nRb Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Hg\n0.153028 0.153028 0.153028 Hg\n0.153028 0.846972 0.153028 Hg\n0.153028 0.153028 0.846972 Hg\n0.846972 0.153028 0.153028 Hg\n0.846972 0.846972 0.153028 Hg\n0.153028 0.846972 0.846972 Hg\n0.846972 0.153028 0.846972 Hg\n0.846972 0.846972 0.846972 Hg\n0.268725 0.500000 0.268725 Hg\n0.268725 0.731275 0.500000 Hg\n0.268725 0.268725 0.500000 Hg\n0.268725 0.500000 0.731275 Hg\n0.731275 0.500000 0.268725 Hg\n0.500000 0.268725 0.268725 Hg\n0.500000 0.731275 0.268725 Hg\n0.500000 0.268725 0.731275 Hg\n0.731275 0.731275 0.500000 Hg\n0.731275 0.268725 0.500000 Hg\n0.500000 0.731275 0.731275 Hg\n0.731275 0.500000 0.731275 Hg\n0.345563 0.345563 0.000000 Hg\n0.345563 0.000000 0.345563 Hg\n0.345563 0.000000 0.654437 Hg\n0.000000 0.345563 0.654437 Hg\n0.000000 0.345563 0.345563 Hg\n0.654437 0.345563 0.000000 Hg\n0.345563 0.654437 0.000000 Hg\n0.654437 0.000000 0.345563 Hg\n0.000000 0.654437 0.654437 Hg\n0.654437 0.000000 0.654437 Hg\n0.000000 0.654437 0.345563 Hg\n0.654437 0.654437 0.000000 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Rb",
"Hg"
],
"chemical_system": "Hg-Rb",
"density": 10.002809579954729,
"density_atomic": 0.031538971951463116,
"volume": 1141.4449416868179,
"volume_molar": 19.094283635077804,
"formula_full": "Rb3 Hg33",
"formula_reduced": "RbHg11",
"formula_anonymous": "AB11",
"energy": -16.31962037,
"energy_per_atom": -0.45332278805555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.31962037,
"band_gap": 0.0,
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"total_magnetization": 0.2281884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.658000Z",
"spacegroup": 221
},
{
"id": "mp-1093971",
"created_at": "2022-09-04T14:46:24.868291Z",
"structure_string": "Sr2 Li1 Hg1\n1.0\n-6.599712 7.196462 9.331368\n6.599712 -7.196462 9.331368\n6.599712 7.196462 -9.331368\nSr Li Hg\n2 1 1\ndirect\n0.251407 0.000000 0.251407 Sr\n0.748593 0.000000 0.748593 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Hg"
],
"chemical_system": "Hg-Li-Sr",
"density": 0.3585409751414802,
"density_atomic": 0.002256371795434683,
"volume": 1772.757489742249,
"volume_molar": 266.89487841430196,
"formula_full": "Sr2 Li1 Hg1",
"formula_reduced": "Sr2LiHg",
"formula_anonymous": "ABC2",
"energy": -1.81841803,
"energy_per_atom": -0.4546045075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1.81841803,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0031251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.663000Z",
"spacegroup": 71
},
{
"id": "mp-1337071",
"created_at": "2022-09-04T14:40:43.129003Z",
"structure_string": "Al2 Si6 Ag2 O16\n1.0\n7.279589 0.000000 0.000000\n-1.390901 7.432535 0.000000\n-2.271061 -3.826843 6.483046\nAl Si Ag O\n2 6 2 16\ndirect\n0.967589 0.349740 0.821427 Al\n0.032411 0.650260 0.178573 Al\n0.482753 0.230919 0.196055 Si\n0.517247 0.769081 0.803945 Si\n0.587624 0.644185 0.174606 Si\n0.412376 0.355815 0.825394 Si\n0.211807 0.773802 0.424004 Si\n0.788193 0.226198 0.575996 Si\n0.130294 0.995525 0.741007 Ag\n0.869706 0.004475 0.258993 Ag\n0.168419 0.278809 0.860843 O\n0.831581 0.721191 0.139157 O\n0.616148 0.737830 0.950540 O\n0.383852 0.262170 0.049460 O\n0.736043 0.248813 0.075157 O\n0.263957 0.751187 0.924843 O\n0.307505 0.003703 0.403489 O\n0.692495 0.996297 0.596511 O\n0.433806 0.726269 0.317886 O\n0.566194 0.273731 0.682114 O\n0.910397 0.213342 0.701662 O\n0.089603 0.786658 0.298338 O\n0.466542 0.392278 0.287256 O\n0.533458 0.607722 0.712744 O\n0.050663 0.612546 0.667529 O\n0.949337 0.387454 0.332471 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O-Si",
"density": 3.2863406636487267,
"density_atomic": 0.07412256196058546,
"volume": 350.77039044907076,
"volume_molar": 8.124571791247938,
"formula_full": "Al2 Si6 Ag2 O16",
"formula_reduced": "AlSi3AgO8",
"formula_anonymous": "ABC3D8",
"energy": -11.86092669,
"energy_per_atom": -0.45618948807692306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -4.42092669,
"band_gap": 0.0,
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"total_magnetization": 0.1152192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.858000Z",
"spacegroup": 2
},
{
"id": "mp-1096409",
"created_at": "2022-09-04T14:40:20.308853Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-5.536487 5.569827 7.820869\n5.536487 -5.569827 7.820869\n5.536487 5.569827 -7.820869\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n0.245556 0.000000 0.245556 Hg\n0.754444 0.000000 0.754444 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Hg"
],
"chemical_system": "Hg-Li-Zn",
"density": 0.8150900704373297,
"density_atomic": 0.004146379015435742,
"volume": 964.6971454151162,
"volume_molar": 145.23855001150045,
"formula_full": "Li1 Zn1 Hg2",
"formula_reduced": "LiZnHg2",
"formula_anonymous": "ABC2",
"energy": -1.82560462,
"energy_per_atom": -0.456401155,
"energy_above_hull": null,
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"energy_uncorrected": -1.82560462,
"band_gap": 0.0,
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"total_magnetization": 0.0079523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 71
},
{
"id": "mp-1096239",
"created_at": "2022-09-04T14:39:11.582714Z",
"structure_string": "Ca1 Tl1 Hg2\n1.0\n-6.295745 6.632062 8.891611\n6.295745 -6.632062 8.891611\n6.295745 6.632062 -8.891611\nCa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Tl\n0.746709 0.000000 0.746709 Hg\n0.253291 0.000000 0.253291 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Ca-Hg-Tl",
"density": 0.721945224803408,
"density_atomic": 0.002693542539040438,
"volume": 1485.033164326776,
"volume_molar": 223.5769687211014,
"formula_full": "Ca1 Tl1 Hg2",
"formula_reduced": "CaTlHg2",
"formula_anonymous": "ABC2",
"energy": -1.82999556,
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"energy_uncorrected": -1.82999556,
"band_gap": 0.0013999999999998,
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"total_magnetization": 0.9998962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.997000Z",
"spacegroup": 71
},
{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Tl",
"Cd"
],
"chemical_system": "Cd-Mg-Tl",
"density": 0.4235558788384849,
"density_atomic": 0.0027922092027623468,
"volume": 1432.5574158421869,
"volume_molar": 215.6765601245876,
"formula_full": "Mg2 Tl1 Cd1",
"formula_reduced": "Mg2TlCd",
"formula_anonymous": "ABC2",
"energy": -1.84454106,
"energy_per_atom": -0.461135265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.84454106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9998443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.403000Z",
"spacegroup": 71
}
]
}