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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=12108",
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"results": [
{
"id": "mp-1096443",
"created_at": "2022-09-04T14:39:20.425879Z",
"structure_string": "Mg2 Hg1 Pt1\n1.0\n-5.255245 6.555867 9.124055\n5.255245 -6.555867 9.124055\n5.255245 6.555867 -9.124055\nMg Hg Pt\n2 1 1\ndirect\n0.000000 0.232476 0.232476 Mg\n0.000000 0.767524 0.767524 Mg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 1257.392854285258,
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"formula_full": "Mg2 Hg1 Pt1",
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{
"id": "mp-1187566",
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"nsites": 4,
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"elements": [
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"volume": 80.14098020104704,
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"formula_full": "Tl1 Zn3",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.121000Z",
"spacegroup": 221
},
{
"id": "mp-973334",
"created_at": "2022-09-04T14:48:12.373812Z",
"structure_string": "Na2 Mg2\n1.0\n3.290952 0.000000 0.000000\n0.000000 5.530791 0.000000\n0.000000 0.000000 6.202480\nNa Mg\n2 2\ndirect\n0.500000 0.750000 0.349190 Na\n0.500000 0.250000 0.650810 Na\n0.000000 0.250000 0.134950 Mg\n0.000000 0.750000 0.865050 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Na",
"density": 1.3912911939665598,
"density_atomic": 0.03543119688990069,
"volume": 112.89485964670192,
"volume_molar": 16.996718396822068,
"formula_full": "Na2 Mg2",
"formula_reduced": "NaMg",
"formula_anonymous": "AB",
"energy": -5.40005619,
"energy_per_atom": -1.3500140475,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -5.40005619,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0044096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.792000Z",
"spacegroup": 51
},
{
"id": "mp-865100",
"created_at": "2022-09-04T14:43:58.445381Z",
"structure_string": "Na1 In1 Hg2\n1.0\n0.000000 3.711129 3.711129\n3.711129 0.000000 3.711129\n3.711129 3.711129 0.000000\nNa In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"In",
"Hg"
],
"chemical_system": "Hg-In-Na",
"density": 8.755477969828611,
"density_atomic": 0.03913017977683796,
"volume": 102.22288838978682,
"volume_molar": 15.39001556942665,
"formula_full": "Na1 In1 Hg2",
"formula_reduced": "NaInHg2",
"formula_anonymous": "ABC2",
"energy": -5.39793804,
"energy_per_atom": -1.34948451,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.39793804,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.005000Z",
"spacegroup": 225
},
{
"id": "mp-1093578",
"created_at": "2022-09-04T14:46:12.865612Z",
"structure_string": "Ca2 Hg1 Bi1\n1.0\n-6.110811 6.598313 9.302533\n6.110811 -6.598313 9.302533\n6.110811 6.598313 -9.302533\nCa Hg Bi\n2 1 1\ndirect\n0.000000 0.267416 0.267416 Ca\n0.000000 0.732584 0.732584 Ca\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Bi"
],
"chemical_system": "Bi-Ca-Hg",
"density": 0.542012919395413,
"density_atomic": 0.002666042178216822,
"volume": 1500.3513570349414,
"volume_molar": 225.88317653803583,
"formula_full": "Ca2 Hg1 Bi1",
"formula_reduced": "Ca2HgBi",
"formula_anonymous": "ABC2",
"energy": -5.39313568,
"energy_per_atom": -1.34828392,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0008611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.958000Z",
"spacegroup": 71
},
{
"id": "mp-1097227",
"created_at": "2022-09-04T14:45:39.832408Z",
"structure_string": "Sr2 Hg1 Sb1\n1.0\n-6.397372 6.442477 9.398187\n6.397372 -6.442477 9.398187\n6.397372 6.442477 -9.398187\nSr Hg Sb\n2 1 1\ndirect\n0.771167 0.000000 0.771167 Sr\n0.228833 0.000000 0.228833 Sr\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"Sb"
],
"chemical_system": "Hg-Sb-Sr",
"density": 0.5332884598962254,
"density_atomic": 0.0025816742075110218,
"volume": 1549.3821754745647,
"volume_molar": 233.26493879357122,
"formula_full": "Sr2 Hg1 Sb1",
"formula_reduced": "Sr2HgSb",
"formula_anonymous": "ABC2",
"energy": -5.58297361,
"energy_per_atom": -1.3957434025,
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"energy_uncorrected": -5.39097361,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.991000Z",
"spacegroup": 71
},
{
"id": "mp-1093670",
"created_at": "2022-09-04T14:46:16.121800Z",
"structure_string": "Li1 Hg2 Rh1\n1.0\n-5.340191 5.688039 7.784648\n5.340191 -5.688039 7.784648\n5.340191 5.688039 -7.784648\nLi Hg Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.251017 0.251017 Hg\n0.000000 0.748983 0.748983 Hg\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Hg",
"Rh"
],
"chemical_system": "Hg-Li-Rh",
"density": 0.8971688618652377,
"density_atomic": 0.004229038747312381,
"volume": 945.8414166912188,
"volume_molar": 142.39975369880833,
"formula_full": "Li1 Hg2 Rh1",
"formula_reduced": "LiHg2Rh",
"formula_anonymous": "ABC2",
"energy": -5.38885191,
"energy_per_atom": -1.3472129775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.38885191,
"band_gap": 0.2458,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.656000Z",
"spacegroup": 71
},
{
"id": "mp-23268",
"created_at": "2022-09-04T14:46:38.478227Z",
"structure_string": "Na1 I1\n1.0\n0.000000 3.265998 3.265998\n3.265998 0.000000 3.265998\n3.265998 3.265998 0.000000\nNa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Na",
"I"
],
"chemical_system": "I-Na",
"density": 3.5723689080929475,
"density_atomic": 0.028704650054537807,
"volume": 69.6751221910064,
"volume_molar": 20.979669665222005,
"formula_full": "Na1 I1",
"formula_reduced": "NaI",
"formula_anonymous": "AB",
"energy": -5.76581822,
"energy_per_atom": -2.88290911,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 3.5687,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.903000Z",
"spacegroup": 225
},
{
"id": "mp-567903",
"created_at": "2022-09-04T14:40:59.019161Z",
"structure_string": "Zn1 Ni1\n1.0\n0.000000 2.673065 2.673065\n2.673065 0.000000 2.673065\n2.673065 2.673065 0.000000\nZn Ni\n1 1\ndirect\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn",
"density": 5.394742547252879,
"density_atomic": 0.0523566006696807,
"volume": 38.19957702407109,
"volume_molar": 11.5021614905709,
"formula_full": "Zn1 Ni1",
"formula_reduced": "ZnNi",
"formula_anonymous": "AB",
"energy": -5.38428647,
"energy_per_atom": -2.692143235,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.38428647,
"band_gap": 0.0,
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"total_magnetization": 0.0072469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.263000Z",
"spacegroup": 216
},
{
"id": "mp-1097151",
"created_at": "2022-09-04T14:43:18.120841Z",
"structure_string": "Li2 Hg1 Bi1\n1.0\n-5.562050 5.763049 8.110341\n5.562050 -5.763049 8.110341\n5.562050 5.763049 -8.110341\nLi Hg Bi\n2 1 1\ndirect\n0.000000 0.255510 0.255510 Li\n0.000000 0.744490 0.744490 Li\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Li",
"density": 0.6761878913004904,
"density_atomic": 0.003846570394241585,
"volume": 1039.887377594364,
"volume_molar": 156.55870406051326,
"formula_full": "Li2 Hg1 Bi1",
"formula_reduced": "Li2HgBi",
"formula_anonymous": "ABC2",
"energy": -5.38115097,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:08.045000Z",
"spacegroup": 71
},
{
"id": "mp-1211065",
"created_at": "2022-09-04T14:42:47.191795Z",
"structure_string": "Mg2 Cu1 As2\n1.0\n9.960882 0.000000 0.000000\n0.000000 9.960882 0.000000\n0.000000 0.000000 31.266334\nMg Cu As\n2 1 2\ndirect\n0.500000 0.500000 0.250085 Mg\n0.500000 0.500000 0.749915 Mg\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.665107 As\n0.500000 0.500000 0.334893 As\n",
"nsites": 5,
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"elements": [
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"density": 0.14024148737149794,
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"volume": 3102.2197152364647,
"volume_molar": 373.6400758720221,
"formula_full": "Mg2 Cu1 As2",
"formula_reduced": "Mg2CuAs2",
"formula_anonymous": "AB2C2",
"energy": -5.3804974,
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"updated_at": "2021-11-28T01:35:51.165000Z",
"spacegroup": 123
},
{
"id": "mp-36891",
"created_at": "2022-09-04T14:46:01.267255Z",
"structure_string": "Br3 N1\n1.0\n0.000000 3.463505 3.463505\n3.463505 0.000000 3.463505\n3.463505 3.463505 0.000000\nBr N\n3 1\ndirect\n0.250000 0.250000 0.250000 Br\n0.500000 0.500000 0.500000 Br\n0.750000 0.750000 0.750000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"elements": [
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"density": 5.070188694113458,
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"volume": 83.09548987123704,
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"formula_full": "Br3 N1",
"formula_reduced": "Br3N",
"formula_anonymous": "AB3",
"energy": -7.33957281,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:18.555000Z",
"spacegroup": 225
}
]
}