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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=20",
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"results": [
{
"id": "mp-1185880",
"created_at": "2022-09-04T14:46:35.487050Z",
"structure_string": "Mg1 Hg3\n1.0\n4.599486 0.000000 0.000000\n0.000000 4.599486 0.000000\n0.000000 0.000000 4.599486\nMg Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 10.684336457134235,
"density_atomic": 0.04110854328589865,
"volume": 97.30337492576899,
"volume_molar": 14.649365505650886,
"formula_full": "Mg1 Hg3",
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"energy": -2.77714346,
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"updated_at": "2021-11-28T01:37:38.209000Z",
"spacegroup": 221
},
{
"id": "mp-1096062",
"created_at": "2022-09-04T14:44:40.268029Z",
"structure_string": "La1 Zn2 Cd1\n1.0\n-5.863676 6.840634 9.660962\n5.863676 -6.840634 9.660962\n5.863676 6.840634 -9.660962\nLa Zn Cd\n1 2 1\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.243123 0.243123 Zn\n0.000000 0.756877 0.756877 Zn\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cd"
],
"chemical_system": "Cd-La-Zn",
"density": 0.4093724639934486,
"density_atomic": 0.002580556108731603,
"volume": 1550.0534890388735,
"volume_molar": 233.36600741303033,
"formula_full": "La1 Zn2 Cd1",
"formula_reduced": "LaZn2Cd",
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"energy": -2.78933608,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.584000Z",
"spacegroup": 71
},
{
"id": "mp-31473",
"created_at": "2022-09-04T14:42:09.617966Z",
"structure_string": "K2 Hg7\n1.0\n3.571655 -6.186288 0.000000\n3.571655 6.186288 0.000000\n0.000000 0.000000 6.557126\nK Hg\n2 7\ndirect\n0.333333 0.666667 0.841138 K\n0.666667 0.333333 0.158862 K\n0.182049 0.364099 0.332506 Hg\n0.635901 0.817951 0.332506 Hg\n0.182049 0.817951 0.332506 Hg\n0.817951 0.635901 0.667494 Hg\n0.817951 0.182049 0.667494 Hg\n0.364099 0.182049 0.667494 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 9,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.494735057000101,
"density_atomic": 0.03105984958028537,
"volume": 289.76315473570656,
"volume_molar": 19.38882783200095,
"formula_full": "K2 Hg7",
"formula_reduced": "K2Hg7",
"formula_anonymous": "A2B7",
"energy": -6.27806338,
"energy_per_atom": -0.6975625977777777,
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -6.27806338,
"band_gap": 0.0,
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"total_magnetization": 0.0029623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.499000Z",
"spacegroup": 164
},
{
"id": "mp-11299",
"created_at": "2022-09-04T14:40:25.393244Z",
"structure_string": "Cd2 Hg1\n1.0\n-2.021784 2.021784 4.422565\n2.021784 -2.021784 4.422565\n2.021784 2.021784 -4.422565\nCd Hg\n2 1\ndirect\n0.333375 0.333375 0.000000 Cd\n0.666625 0.666625 0.000000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg",
"density": 9.769112416872575,
"density_atomic": 0.04148752510154943,
"volume": 72.31089327832571,
"volume_molar": 14.515545926780508,
"formula_full": "Cd2 Hg1",
"formula_reduced": "Cd2Hg",
"formula_anonymous": "AB2",
"energy": -2.10430577,
"energy_per_atom": -0.7014352566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.10430577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.978000Z",
"spacegroup": 139
},
{
"id": "mp-1093671",
"created_at": "2022-09-04T14:39:48.041484Z",
"structure_string": "Na1 Li2 Hg1\n1.0\n-5.881280 5.955124 8.312081\n5.881280 -5.955124 8.312081\n5.881280 5.955124 -8.312081\nNa Li Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.262751 0.000000 0.262751 Li\n0.737249 0.000000 0.737249 Li\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Li",
"Hg"
],
"chemical_system": "Hg-Li-Na",
"density": 0.3386182599632298,
"density_atomic": 0.003435006539861234,
"volume": 1164.4810435096263,
"volume_molar": 175.31671890916633,
"formula_full": "Na1 Li2 Hg1",
"formula_reduced": "NaLi2Hg",
"formula_anonymous": "ABC2",
"energy": -2.8068034,
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"energy_above_hull": null,
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"energy_uncorrected": -2.8068034,
"band_gap": 0.2867999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4362086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.080000Z",
"spacegroup": 71
},
{
"id": "mp-1097202",
"created_at": "2022-09-04T14:48:09.877783Z",
"structure_string": "Ca2 Tl1 Zn1\n1.0\n-6.193555 6.719364 9.495983\n6.193555 -6.719364 9.495983\n6.193555 6.719364 -9.495983\nCa Tl Zn\n2 1 1\ndirect\n0.000000 0.254856 0.254856 Ca\n0.000000 0.745144 0.745144 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Tl",
"Zn"
],
"chemical_system": "Ca-Tl-Zn",
"density": 0.3676079533722175,
"density_atomic": 0.00253041588196662,
"volume": 1580.767821015742,
"volume_molar": 237.9901581758821,
"formula_full": "Ca2 Tl1 Zn1",
"formula_reduced": "Ca2TlZn",
"formula_anonymous": "ABC2",
"energy": -2.81154557,
"energy_per_atom": -0.7028863925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.81154557,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.6326626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.812000Z",
"spacegroup": 71
},
{
"id": "mp-1097349",
"created_at": "2022-09-04T14:40:13.747385Z",
"structure_string": "Sr1 Hg2 Pb1\n1.0\n-6.222020 6.482761 9.125378\n6.222020 -6.482761 9.125378\n6.222020 6.482761 -9.125378\nSr Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.263185 0.263185 Hg\n0.000000 0.736815 0.736815 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sr",
"density": 0.7849754400723382,
"density_atomic": 0.0027168003418920664,
"volume": 1472.320191631849,
"volume_molar": 221.66298594492923,
"formula_full": "Sr1 Hg2 Pb1",
"formula_reduced": "SrHg2Pb",
"formula_anonymous": "ABC2",
"energy": -2.8125653,
"energy_per_atom": -0.703141325,
"energy_above_hull": null,
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"energy_uncorrected": -2.8125653,
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"total_magnetization": 2.000255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.963000Z",
"spacegroup": 71
},
{
"id": "mp-661308",
"created_at": "2022-09-04T14:40:03.554725Z",
"structure_string": "Nb2 I10\n1.0\n7.494161 0.000000 0.000000\n-3.520452 7.249952 0.000000\n-0.242518 -4.219370 9.948431\nNb I\n2 10\ndirect\n0.884793 0.999048 0.220741 Nb\n0.115207 0.000952 0.779259 Nb\n0.733057 0.228321 0.151715 I\n0.729360 0.782384 0.042528 I\n0.054679 0.764672 0.249047 I\n0.945321 0.235328 0.750953 I\n0.270640 0.217616 0.957472 I\n0.266943 0.771679 0.848285 I\n0.114562 0.244935 0.327671 I\n0.500140 0.754800 0.429033 I\n0.885438 0.755065 0.672329 I\n0.499860 0.245200 0.570967 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nb",
"I"
],
"chemical_system": "I-Nb",
"density": 4.469477964298995,
"density_atomic": 0.022200793829543965,
"volume": 540.5212125356915,
"volume_molar": 27.12579021379842,
"formula_full": "Nb2 I10",
"formula_reduced": "NbI5",
"formula_anonymous": "AB5",
"energy": -8.46515006,
"energy_per_atom": -0.7054291716666666,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 2.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.961000Z",
"spacegroup": 2
},
{
"id": "mp-1096692",
"created_at": "2022-09-04T14:46:55.322345Z",
"structure_string": "Sr2 Zn1 Ga1\n1.0\n-6.302548 6.510251 8.885147\n6.302548 -6.510251 8.885147\n6.302548 6.510251 -8.885147\nSr Zn Ga\n2 1 1\ndirect\n0.732858 0.000000 0.732858 Sr\n0.267142 0.000000 0.267142 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ga"
],
"chemical_system": "Ga-Sr-Zn",
"density": 0.3534216325481737,
"density_atomic": 0.0027429727160563624,
"volume": 1458.2718874983545,
"volume_molar": 219.54796432164937,
"formula_full": "Sr2 Zn1 Ga1",
"formula_reduced": "Sr2ZnGa",
"formula_anonymous": "ABC2",
"energy": -2.82765398,
"energy_per_atom": -0.706913495,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:50.268000Z",
"spacegroup": 71
},
{
"id": "mp-1205873",
"created_at": "2022-09-04T14:42:08.274408Z",
"structure_string": "Mg2 Hg6\n1.0\n2.540731 -4.400675 0.000000\n2.540731 4.400675 0.000000\n0.000000 0.000000 9.066713\nMg Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.573997 Hg\n0.666667 0.333333 0.426003 Hg\n0.666667 0.333333 0.073997 Hg\n0.333333 0.666667 0.926003 Hg\n0.000000 0.000000 0.250000 Hg\n0.000000 0.000000 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.255282028775238,
"density_atomic": 0.03945773393419342,
"volume": 202.74859203374913,
"volume_molar": 15.26225700148815,
"formula_full": "Mg2 Hg6",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy": -5.65540184,
"energy_per_atom": -0.70692523,
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"total_magnetization": 7.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.202000Z",
"spacegroup": 194
},
{
"id": "mp-1096500",
"created_at": "2022-09-04T14:43:24.469524Z",
"structure_string": "Tl1 In1 Hg2\n1.0\n-6.140723 6.281131 8.838923\n6.140723 -6.281131 8.838923\n6.140723 6.281131 -8.838923\nTl In Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.246436 0.246436 Hg\n0.000000 0.753564 0.753564 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Hg-In-Tl",
"density": 0.8771923341176318,
"density_atomic": 0.002933210904544509,
"volume": 1363.6932802215767,
"volume_molar": 205.30882217401148,
"formula_full": "Tl1 In1 Hg2",
"formula_reduced": "TlInHg2",
"formula_anonymous": "ABC2",
"energy": -2.83333866,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.254000Z",
"spacegroup": 71
},
{
"id": "mp-1097500",
"created_at": "2022-09-04T14:45:13.275230Z",
"structure_string": "Li1 Ga1 Hg2\n1.0\n-5.539625 5.540474 7.790277\n5.539625 -5.540474 7.790277\n5.539625 5.540474 -7.790277\nLi Ga Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ga\n0.756542 0.000000 0.756542 Hg\n0.243458 0.000000 0.243458 Hg\n",
"nsites": 4,
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"elements": [
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"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Li",
"density": 0.8296502633732908,
"density_atomic": 0.004182344588888117,
"volume": 956.4013473752066,
"volume_molar": 143.98958842367875,
"formula_full": "Li1 Ga1 Hg2",
"formula_reduced": "LiGaHg2",
"formula_anonymous": "ABC2",
"energy": -2.84140551,
"energy_per_atom": -0.7103513775,
"energy_above_hull": null,
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"energy_uncorrected": -2.84140551,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.523692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.652000Z",
"spacegroup": 71
}
]
}