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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=19",
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"results": [
{
"id": "mp-1185577",
"created_at": "2022-09-04T14:44:14.008628Z",
"structure_string": "Cs2 Hg6\n1.0\n3.922969 -6.794781 0.000000\n3.922969 6.794781 0.000000\n0.000000 0.000000 5.920655\nCs Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.140578 0.281156 0.250000 Hg\n0.718844 0.859422 0.250000 Hg\n0.140578 0.859422 0.250000 Hg\n0.859422 0.718844 0.750000 Hg\n0.281156 0.140578 0.750000 Hg\n0.859422 0.140578 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Hg"
],
"chemical_system": "Cs-Hg",
"density": 7.730089655937429,
"density_atomic": 0.0253454435648675,
"volume": 315.63858724844624,
"volume_molar": 23.760250021221058,
"formula_full": "Cs2 Hg6",
"formula_reduced": "CsHg3",
"formula_anonymous": "AB3",
"energy": -5.4190519,
"energy_per_atom": -0.6773814875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:35.600000Z",
"spacegroup": 194
},
{
"id": "mp-1095829",
"created_at": "2022-09-04T14:48:06.199986Z",
"structure_string": "Na1 Mg2 Tl1\n1.0\n-6.111598 6.123834 8.819410\n6.111598 -6.123834 8.819410\n6.111598 6.123834 -8.819410\nNa Mg Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.254883 0.254883 Mg\n0.000000 0.745117 0.745117 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Na-Tl",
"density": 0.34709936877868136,
"density_atomic": 0.003029578970431725,
"volume": 1320.3154758596659,
"volume_molar": 198.77814108083226,
"formula_full": "Na1 Mg2 Tl1",
"formula_reduced": "NaMg2Tl",
"formula_anonymous": "ABC2",
"energy": -2.71441201,
"energy_per_atom": -0.6786030025,
"energy_above_hull": null,
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -2.71441201,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.430000Z",
"spacegroup": 71
},
{
"id": "mp-11028",
"created_at": "2022-09-04T14:42:28.115389Z",
"structure_string": "K3 Hg11\n1.0\n-2.660082 5.484998 7.756150\n2.660082 -5.484998 7.756150\n2.660082 5.484998 -7.756150\nK Hg\n3 11\ndirect\n0.306887 0.306887 0.000000 K\n0.693113 0.693113 0.000000 K\n0.000000 0.000000 0.000000 K\n0.418625 0.133830 0.284796 Hg\n0.970216 0.330608 0.639607 Hg\n0.029784 0.669392 0.360393 Hg\n0.308999 0.669392 0.639607 Hg\n0.691001 0.330608 0.360393 Hg\n0.700092 0.500000 0.200092 Hg\n0.299908 0.500000 0.799908 Hg\n0.500000 0.000000 0.500000 Hg\n0.581375 0.866170 0.715204 Hg\n0.150966 0.866170 0.284796 Hg\n0.849034 0.133830 0.715204 Hg\n",
"nsites": 14,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.524468964340365,
"density_atomic": 0.030927893900743308,
"volume": 452.6658053383819,
"volume_molar": 19.471551407046398,
"formula_full": "K3 Hg11",
"formula_reduced": "K3Hg11",
"formula_anonymous": "A3B11",
"energy": -9.51394376,
"energy_per_atom": -0.6795674114285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -9.51394376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.863000Z",
"spacegroup": 71
},
{
"id": "mp-1096253",
"created_at": "2022-09-04T14:41:59.218476Z",
"structure_string": "Li2 Zn1 Cd1\n1.0\n-5.658673 5.675490 8.000385\n5.658673 -5.675490 8.000385\n5.658673 5.675490 -8.000385\nLi Zn Cd\n2 1 1\ndirect\n0.246062 0.000000 0.246062 Li\n0.753938 0.000000 0.753938 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Cd"
],
"chemical_system": "Cd-Li-Zn",
"density": 0.3097325887238335,
"density_atomic": 0.0038919849514323394,
"volume": 1027.7532030353582,
"volume_molar": 154.73186138049465,
"formula_full": "Li2 Zn1 Cd1",
"formula_reduced": "Li2ZnCd",
"formula_anonymous": "ABC2",
"energy": -2.72686733,
"energy_per_atom": -0.6817168325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.72686733,
"band_gap": 0.6759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.026000Z",
"spacegroup": 71
},
{
"id": "mp-1185881",
"created_at": "2022-09-04T14:47:24.872085Z",
"structure_string": "Mg1 Hg3\n1.0\n3.511034 0.000000 0.000000\n0.000000 5.216129 0.000000\n0.000000 0.000000 5.315846\nMg Hg\n1 3\ndirect\n0.000000 0.500000 0.335457 Mg\n0.500000 0.000000 0.488776 Hg\n0.000000 0.000000 0.007185 Hg\n0.500000 0.500000 0.835247 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.67873256299397,
"density_atomic": 0.04108698201012276,
"volume": 97.35443696045878,
"volume_molar": 14.657053074660734,
"formula_full": "Mg1 Hg3",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy": -2.7323785,
"energy_per_atom": -0.683094625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.7323785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.990000Z",
"spacegroup": 25
},
{
"id": "mp-1097631",
"created_at": "2022-09-04T14:42:04.257047Z",
"structure_string": "Ba2 Mg1 Tl1\n1.0\n-6.718384 7.199873 10.180575\n6.718384 -7.199873 10.180575\n6.718384 7.199873 -10.180575\nBa Mg Tl\n2 1 1\ndirect\n0.000000 0.259968 0.259968 Ba\n0.000000 0.740032 0.740032 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Tl"
],
"chemical_system": "Ba-Mg-Tl",
"density": 0.4243171338101535,
"density_atomic": 0.002030663830611936,
"volume": 1969.7992054128472,
"volume_molar": 296.56020209830797,
"formula_full": "Ba2 Mg1 Tl1",
"formula_reduced": "Ba2MgTl",
"formula_anonymous": "ABC2",
"energy": -2.74159245,
"energy_per_atom": -0.6853981125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.74159245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8060041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.515000Z",
"spacegroup": 71
},
{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.1640805512542381,
"density_atomic": 0.0038152676781840543,
"volume": 1048.4192296315819,
"volume_molar": 157.8432044083037,
"formula_full": "Li2 Mg1 Zn1",
"formula_reduced": "Li2MgZn",
"formula_anonymous": "ABC2",
"energy": -2.7524977,
"energy_per_atom": -0.688124425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.7524977,
"band_gap": 0.6655,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.951000Z",
"spacegroup": 71
},
{
"id": "mp-1185883",
"created_at": "2022-09-04T14:48:07.869712Z",
"structure_string": "Mg1 Hg3\n1.0\n3.249562 0.000000 0.000000\n1.624780 -2.728767 5.520741\n0.000000 -5.457538 0.000000\nMg Hg\n1 3\ndirect\n0.750001 0.499999 0.086353 Mg\n0.027500 0.944997 0.007703 Hg\n0.472500 0.055002 0.452702 Hg\n0.250002 0.499999 0.619910 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.618336658424465,
"density_atomic": 0.040854605608719875,
"volume": 97.90817804752601,
"volume_molar": 14.74042074393359,
"formula_full": "Mg1 Hg3",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy": -2.75603689,
"energy_per_atom": -0.6890092225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.75603689,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0013799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.129000Z",
"spacegroup": 44
},
{
"id": "mp-1097399",
"created_at": "2022-09-04T14:43:53.535547Z",
"structure_string": "Li1 In1 Hg2\n1.0\n-5.780514 5.799187 8.289156\n5.780514 -5.799187 8.289156\n5.780514 5.799187 -8.289156\nLi In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 In\n0.000000 0.233308 0.233308 Hg\n0.000000 0.766692 0.766692 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Hg"
],
"chemical_system": "Hg-In-Li",
"density": 0.7812611968832194,
"density_atomic": 0.0035987867797832797,
"volume": 1111.4856880298091,
"volume_molar": 167.33808165102397,
"formula_full": "Li1 In1 Hg2",
"formula_reduced": "LiInHg2",
"formula_anonymous": "ABC2",
"energy": -2.75633532,
"energy_per_atom": -0.68908383,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.75633532,
"band_gap": 0.0,
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"total_magnetization": 0.9500247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.227000Z",
"spacegroup": 71
},
{
"id": "mp-975170",
"created_at": "2022-09-04T14:44:00.884897Z",
"structure_string": "Rb2 Hg6\n1.0\n3.821519 -6.619065 0.000000\n3.821519 6.619065 0.000000\n0.000000 0.000000 5.646818\nRb Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.144779 0.289557 0.250000 Hg\n0.710443 0.855221 0.250000 Hg\n0.144779 0.855221 0.250000 Hg\n0.855221 0.710443 0.750000 Hg\n0.289557 0.144779 0.750000 Hg\n0.855221 0.144779 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Hg"
],
"chemical_system": "Hg-Rb",
"density": 7.989501393515817,
"density_atomic": 0.028004223289577804,
"volume": 285.6711974217589,
"volume_molar": 21.504402024394768,
"formula_full": "Rb2 Hg6",
"formula_reduced": "RbHg3",
"formula_anonymous": "AB3",
"energy": -5.51901866,
"energy_per_atom": -0.6898773325,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -5.51901866,
"band_gap": 0.0,
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"total_magnetization": 0.0001112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.850000Z",
"spacegroup": 194
},
{
"id": "mp-1185879",
"created_at": "2022-09-04T14:39:41.840355Z",
"structure_string": "Mg1 Hg3\n1.0\n-2.209937 2.209937 4.927786\n2.209937 -2.209937 4.927786\n2.209937 2.209937 -4.927786\nMg Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.799504819607362,
"density_atomic": 0.04155165958356366,
"volume": 96.2657097234753,
"volume_molar": 14.493141357901724,
"formula_full": "Mg1 Hg3",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy": -2.76590621,
"energy_per_atom": -0.6914765525,
"energy_above_hull": null,
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"energy_uncorrected": -2.76590621,
"band_gap": 0.0,
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"total_magnetization": 0.0001405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.288000Z",
"spacegroup": 139
},
{
"id": "mp-1096302",
"created_at": "2022-09-04T14:45:57.846390Z",
"structure_string": "Sr2 Ga1 Hg1\n1.0\n-6.550257 6.587701 9.289148\n6.550257 -6.587701 9.289148\n6.550257 6.587701 -9.289148\nSr Ga Hg\n2 1 1\ndirect\n0.000000 0.232300 0.232300 Sr\n0.000000 0.767700 0.767700 Sr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Sr",
"density": 0.4614454591922697,
"density_atomic": 0.002494777958428298,
"volume": 1603.3491022663943,
"volume_molar": 241.38984953169657,
"formula_full": "Sr2 Ga1 Hg1",
"formula_reduced": "Sr2GaHg",
"formula_anonymous": "ABC2",
"energy": -2.76694759,
"energy_per_atom": -0.6917368975,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -2.76694759,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9999517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.293000Z",
"spacegroup": 71
}
]
}