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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=12172",
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"results": [
{
"id": "mp-1097383",
"created_at": "2022-09-04T14:47:12.686029Z",
"structure_string": "Sr1 Sn1 Hg2\n1.0\n-6.172144 6.561467 9.255419\n6.172144 -6.561467 9.255419\n6.172144 6.561467 -9.255419\nSr Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sn\n0.000000 0.266717 0.266717 Hg\n0.000000 0.733283 0.733283 Hg\n",
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"elements": [
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"density_atomic": 0.0026678838423363827,
"volume": 1499.3156510506187,
"volume_molar": 225.72724735744669,
"formula_full": "Sr1 Sn1 Hg2",
"formula_reduced": "SrSnHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:58.782000Z",
"spacegroup": 71
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{
"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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],
"chemical_system": "Ga-Hg-Li",
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"volume": 956.4013473752066,
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"formula_full": "Li1 Ga1 Hg2",
"formula_reduced": "LiGaHg2",
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"updated_at": "2021-11-28T01:36:59.652000Z",
"spacegroup": 71
},
{
"id": "mp-684673",
"created_at": "2022-09-04T14:43:07.186362Z",
"structure_string": "S1\n1.0\n0.000000 1.993812 1.993812\n1.993812 0.000000 1.993812\n1.993812 1.993812 0.000000\nS\n1\ndirect\n0.000000 0.000000 0.000000 S\n",
"nsites": 1,
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"elements": [
"S"
],
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"density": 3.3589050667306677,
"density_atomic": 0.06308373341125703,
"volume": 15.851947022234326,
"volume_molar": 9.546265628795794,
"formula_full": "S1",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -2.83516414,
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"formation_energy_per_atom": null,
"energy_uncorrected": -2.83516414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.117000Z",
"spacegroup": 225
},
{
"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,
"nelements": 3,
"elements": [
"Tl",
"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,
"energy_per_atom": -0.708334665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.83333866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6775584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.254000Z",
"spacegroup": 71
},
{
"id": "mp-124",
"created_at": "2022-09-04T14:46:26.019249Z",
"structure_string": "Ag1\n1.0\n0.000000 2.080274 2.080274\n2.080274 0.000000 2.080274\n2.080274 2.080274 0.000000\nAg\n1\ndirect\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ag"
],
"chemical_system": "Ag",
"density": 9.948346655461544,
"density_atomic": 0.05554032041803643,
"volume": 18.004937538589626,
"volume_molar": 10.842826823239468,
"formula_full": "Ag1",
"formula_reduced": "Ag",
"formula_anonymous": "A",
"energy": -2.82894684,
"energy_per_atom": -2.82894684,
"energy_above_hull": null,
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"energy_uncorrected": -2.82894684,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.184000Z",
"spacegroup": 225
},
{
"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,
"nelements": 3,
"elements": [
"Sr",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.82765398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8295998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.268000Z",
"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,
"nelements": 3,
"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,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2.8125653,
"band_gap": 0.3974000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.963000Z",
"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": [
"Ca",
"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,
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"energy_uncorrected": -2.81154557,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.812000Z",
"spacegroup": 71
},
{
"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,
"energy_per_atom": -0.70170085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.8068034,
"band_gap": 0.2867999999999999,
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"total_magnetization": 0.4362086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.080000Z",
"spacegroup": 71
},
{
"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,
"nelements": 3,
"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",
"formula_anonymous": "ABC2",
"energy": -2.78933608,
"energy_per_atom": -0.69733402,
"energy_above_hull": null,
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"band_gap": 0.0579,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.584000Z",
"spacegroup": 71
},
{
"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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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.684336457134235,
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"volume": 97.30337492576899,
"volume_molar": 14.649365505650886,
"formula_full": "Mg1 Hg3",
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"formula_anonymous": "AB3",
"energy": -2.77714346,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.209000Z",
"spacegroup": 221
},
{
"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,
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"elements": [
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],
"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,
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"energy_above_hull": 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
}
]
}