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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=21",
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"results": [
{
"id": "mp-1096162",
"created_at": "2022-09-04T14:40:31.663083Z",
"structure_string": "Mg2 Cd1 Ga1\n1.0\n-5.520032 5.951147 8.421434\n5.520032 -5.951147 8.421434\n5.520032 5.951147 -8.421434\nMg Cd Ga\n2 1 1\ndirect\n0.000000 0.245625 0.245625 Mg\n0.000000 0.754375 0.754375 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Ga-Mg",
"density": 0.34625113078598735,
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"volume": 1106.5940074008754,
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"formula_full": "Mg2 Cd1 Ga1",
"formula_reduced": "Mg2CdGa",
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"spacegroup": 71
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{
"id": "mp-11464",
"created_at": "2022-09-04T14:41:50.398132Z",
"structure_string": "Mg1 Hg2\n1.0\n-1.957061 1.957061 4.481986\n1.957061 -1.957061 4.481986\n1.957061 1.957061 -4.481986\nMg Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666520 0.666520 0.000000 Hg\n0.333480 0.333480 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 10.28949687666519,
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"volume": 68.66559883550765,
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"formula_full": "Mg1 Hg2",
"formula_reduced": "MgHg2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.388000Z",
"spacegroup": 139
},
{
"id": "mp-1097144",
"created_at": "2022-09-04T14:43:21.792511Z",
"structure_string": "Li1 Tl1 Hg2\n1.0\n-5.786293 5.840750 9.047056\n5.786293 -5.840750 9.047056\n5.786293 5.840750 -9.047056\nLi Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Tl\n0.768348 0.000000 0.768348 Hg\n0.231652 0.000000 0.231652 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Hg-Li-Tl",
"density": 0.8316142656620669,
"density_atomic": 0.003270571760930784,
"volume": 1223.027743278021,
"volume_molar": 184.13113058513466,
"formula_full": "Li1 Tl1 Hg2",
"formula_reduced": "LiTlHg2",
"formula_anonymous": "ABC2",
"energy": -2.59558751,
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"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -2.59558751,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0924103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.572000Z",
"spacegroup": 71
},
{
"id": "mp-1097089",
"created_at": "2022-09-04T14:44:19.043024Z",
"structure_string": "Cs1 Rb1 Na2\n1.0\n-7.672120 8.188441 10.868048\n7.672120 -8.188441 10.868048\n7.672120 8.188441 -10.868048\nCs Rb Na\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.753124 0.000000 0.753124 Na\n0.246876 0.000000 0.246876 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Rb",
"Na"
],
"chemical_system": "Cs-Na-Rb",
"density": 0.1607329243172449,
"density_atomic": 0.0014646432044920594,
"volume": 2731.0405617777787,
"volume_molar": 411.1677671073815,
"formula_full": "Cs1 Rb1 Na2",
"formula_reduced": "CsRbNa2",
"formula_anonymous": "ABC2",
"energy": -2.59798321,
"energy_per_atom": -0.6494958025,
"energy_above_hull": null,
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"energy_uncorrected": -2.59798321,
"band_gap": 0.3255999999999999,
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"is_magnetic": false,
"total_magnetization": 1.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.616000Z",
"spacegroup": 71
},
{
"id": "mp-1095895",
"created_at": "2022-09-04T14:47:05.432711Z",
"structure_string": "Li2 Zn1 Hg1\n1.0\n-5.546521 5.616342 7.843443\n5.546521 -5.616342 7.843443\n5.546521 5.616342 -7.843443\nLi Zn Hg\n2 1 1\ndirect\n0.248743 0.000000 0.248743 Li\n0.751257 0.000000 0.751257 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Hg"
],
"chemical_system": "Hg-Li-Zn",
"density": 0.47553399684329495,
"density_atomic": 0.004092786100014453,
"volume": 977.3293551758973,
"volume_molar": 147.1403736437322,
"formula_full": "Li2 Zn1 Hg1",
"formula_reduced": "Li2ZnHg",
"formula_anonymous": "ABC2",
"energy": -2.59891284,
"energy_per_atom": -0.64972821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -2.59891284,
"band_gap": 0.6725999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.579000Z",
"spacegroup": 71
},
{
"id": "mp-1096160",
"created_at": "2022-09-04T14:45:59.545149Z",
"structure_string": "Sr2 In1 Hg1\n1.0\n-6.607176 6.733677 8.811030\n6.607176 -6.733677 8.811030\n6.607176 6.733677 -8.811030\nSr In Hg\n2 1 1\ndirect\n0.759600 0.000000 0.759600 Sr\n0.240400 0.000000 0.240400 Sr\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"In",
"Hg"
],
"chemical_system": "Hg-In-Sr",
"density": 0.5195942102289478,
"density_atomic": 0.0025509689008503815,
"volume": 1568.0316599181492,
"volume_molar": 236.07268430408863,
"formula_full": "Sr2 In1 Hg1",
"formula_reduced": "Sr2InHg",
"formula_anonymous": "ABC2",
"energy": -2.59934461,
"energy_per_atom": -0.6498361525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.59934461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.424000Z",
"spacegroup": 71
},
{
"id": "mp-10172",
"created_at": "2022-09-04T14:46:32.530236Z",
"structure_string": "Na2\n1.0\n1.879709 -3.255751 0.000000\n1.879709 3.255751 0.000000\n0.000000 0.000000 6.064977\nNa\n2\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 1.0285200176169875,
"density_atomic": 0.026941950775017327,
"volume": 74.23367434308267,
"volume_molar": 22.35228180130222,
"formula_full": "Na2",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -2.62444601,
"energy_per_atom": -1.312223005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -2.62444601,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.131000Z",
"spacegroup": 194
},
{
"id": "mp-1096153",
"created_at": "2022-09-04T14:39:28.283012Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n-6.487499 7.224893 10.120803\n6.487499 -7.224893 10.120803\n6.487499 7.224893 -10.120803\nBa Tl Hg\n2 1 1\ndirect\n0.000000 0.251302 0.251302 Ba\n0.000000 0.748698 0.748698 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Tl",
"Hg"
],
"chemical_system": "Ba-Hg-Tl",
"density": 0.5947524324369714,
"density_atomic": 0.00210802765970442,
"volume": 1897.508309051725,
"volume_molar": 285.67655325947675,
"formula_full": "Ba2 Tl1 Hg1",
"formula_reduced": "Ba2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.62978741,
"energy_per_atom": -0.6574468525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.754000Z",
"spacegroup": 71
},
{
"id": "mp-1038972",
"created_at": "2022-09-04T14:44:20.693325Z",
"structure_string": "Mg1 Cd1\n1.0\n4.798411 -1.667390 0.000000\n4.798411 1.667390 0.000000\n4.219013 0.000000 2.829288\nMg Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.014488632215063,
"density_atomic": 0.04417618478167113,
"volume": 45.273262276596775,
"volume_molar": 13.632097904703192,
"formula_full": "Mg1 Cd1",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -2.6376217,
"energy_per_atom": -1.31881085,
"energy_above_hull": null,
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"energy_uncorrected": -2.6376217,
"band_gap": 0.0,
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"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.324000Z",
"spacegroup": 166
},
{
"id": "mp-11466",
"created_at": "2022-09-04T14:43:23.361041Z",
"structure_string": "Na1 Hg2\n1.0\n2.601532 -4.505986 0.000000\n2.601532 4.505986 0.000000\n0.000000 0.000000 3.348606\nNa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Hg-Na",
"density": 8.971720872425093,
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"volume": 78.50784512534212,
"volume_molar": 15.759509803636336,
"formula_full": "Na1 Hg2",
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"formula_anonymous": "AB2",
"energy": -2.63769575,
"energy_per_atom": -0.8792319166666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:13.791000Z",
"spacegroup": 191
},
{
"id": "mp-1038829",
"created_at": "2022-09-04T14:41:59.490194Z",
"structure_string": "Mg1 Cd1\n1.0\n1.613275 -2.794273 0.000000\n1.613275 2.794273 0.000000\n0.000000 0.000000 4.886352\nMg Cd\n1 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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"density": 5.153193589138298,
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"volume": 44.05467310752584,
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"formula_full": "Mg1 Cd1",
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"updated_at": "2021-11-28T01:35:35.105000Z",
"spacegroup": 187
},
{
"id": "mp-1095971",
"created_at": "2022-09-04T14:39:48.368982Z",
"structure_string": "Sr2 Mg1 In1\n1.0\n-6.143645 6.902114 9.188986\n6.143645 -6.902114 9.188986\n6.143645 6.902114 -9.188986\nSr Mg In\n2 1 1\ndirect\n0.733437 0.000000 0.733437 Sr\n0.266563 0.000000 0.266563 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "In-Mg-Sr",
"density": 0.33492278975094364,
"density_atomic": 0.0025663989519238376,
"volume": 1558.6041277804834,
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"formula_full": "Sr2 Mg1 In1",
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"formula_anonymous": "ABC2",
"energy": -2.63903674,
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"updated_at": "2021-11-28T01:34:44.036000Z",
"spacegroup": 71
}
]
}