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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=12171",
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"results": [
{
"id": "mp-1226878",
"created_at": "2022-09-04T14:44:58.594015Z",
"structure_string": "Cd3 Hg1\n1.0\n1.568479 -2.716685 0.000000\n1.568479 2.716685 0.000000\n0.000000 0.000000 11.233184\nCd Hg\n3 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.755098 Cd\n0.333333 0.666667 0.244902 Cd\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Hg",
"density": 9.329053995891355,
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"volume": 95.73061778925653,
"volume_molar": 14.41258138421657,
"formula_full": "Cd3 Hg1",
"formula_reduced": "Cd3Hg",
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"spacegroup": 187
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{
"id": "mp-119",
"created_at": "2022-09-04T14:43:00.408254Z",
"structure_string": "Se1\n1.0\n-1.723875 1.723875 1.723875\n1.723875 -1.723875 1.723875\n1.723875 1.723875 -1.723875\nSe\n1\ndirect\n0.000000 0.000000 0.000000 Se\n",
"nsites": 1,
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"elements": [
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"chemical_system": "Se",
"density": 6.398511154134527,
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"volume": 20.49166775524219,
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"formula_full": "Se1",
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"energy": -2.90028467,
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"updated_at": "2021-11-28T01:35:57.071000Z",
"spacegroup": 229
},
{
"id": "mp-1096281",
"created_at": "2022-09-04T14:48:04.301733Z",
"structure_string": "Li1 Al1 Hg2\n1.0\n-5.474413 5.542937 7.827661\n5.474413 -5.542937 7.827661\n5.474413 5.542937 -7.827661\nLi Al Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.245915 0.245915 Hg\n0.000000 0.754085 0.754085 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Al",
"Hg"
],
"chemical_system": "Al-Hg-Li",
"density": 0.7604509618157509,
"density_atomic": 0.004210081374794746,
"volume": 950.1004004215981,
"volume_molar": 143.0409586867807,
"formula_full": "Li1 Al1 Hg2",
"formula_reduced": "LiAlHg2",
"formula_anonymous": "ABC2",
"energy": -2.89897413,
"energy_per_atom": -0.7247435325,
"energy_above_hull": null,
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"energy_uncorrected": -2.89897413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1163651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.691000Z",
"spacegroup": 71
},
{
"id": "mp-1094782",
"created_at": "2022-09-04T14:40:09.356173Z",
"structure_string": "Mg1 Zn1\n1.0\n1.531854 -2.653249 0.000000\n1.531854 2.653249 0.000000\n0.000000 0.000000 4.545164\nMg Zn\n1 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.032128647314675,
"density_atomic": 0.05413212271205993,
"volume": 36.94663907119286,
"volume_molar": 11.124893054781953,
"formula_full": "Mg1 Zn1",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -2.88577975,
"energy_per_atom": -1.442889875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.88577975,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0016383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.290000Z",
"spacegroup": 187
},
{
"id": "mp-1095838",
"created_at": "2022-09-04T14:47:15.977204Z",
"structure_string": "Na2 Tl1 Hg1\n1.0\n-6.369666 6.538755 9.236986\n6.369666 -6.538755 9.236986\n6.369666 6.538755 -9.236986\nNa Tl Hg\n2 1 1\ndirect\n0.000000 0.249656 0.249656 Na\n0.000000 0.750344 0.750344 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Hg"
],
"chemical_system": "Hg-Na-Tl",
"density": 0.48660685236228846,
"density_atomic": 0.002599309471098079,
"volume": 1538.870243992224,
"volume_molar": 231.68233051741794,
"formula_full": "Na2 Tl1 Hg1",
"formula_reduced": "Na2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.88531033,
"energy_per_atom": -0.7213275825,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.88531033,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.9910343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.865000Z",
"spacegroup": 71
},
{
"id": "mp-1185042",
"created_at": "2022-09-04T14:41:07.168883Z",
"structure_string": "K1 Hg3\n1.0\n-2.542192 2.542192 4.894626\n2.542192 -2.542192 4.894626\n2.542192 2.542192 -4.894626\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.410497537707924,
"density_atomic": 0.031612860271736834,
"volume": 126.53078416875049,
"volume_molar": 19.049654818434874,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.88190352,
"energy_per_atom": -0.72047588,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.88190352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 139
},
{
"id": "mp-1094477",
"created_at": "2022-09-04T14:46:34.076379Z",
"structure_string": "Mg1 Zn1\n1.0\n4.503313 -1.582605 0.000000\n4.503313 1.582605 0.000000\n3.947136 0.000000 2.684135\nMg Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.8937700512121878,
"density_atomic": 0.052274631258389145,
"volume": 38.25947599925032,
"volume_molar": 11.520197493566355,
"formula_full": "Mg1 Zn1",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -2.87920174,
"energy_per_atom": -1.43960087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.87920174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.431000Z",
"spacegroup": 166
},
{
"id": "mp-1095906",
"created_at": "2022-09-04T14:39:20.910511Z",
"structure_string": "Sr1 La1 Zn2\n1.0\n-5.783109 6.413229 8.189541\n5.783109 -6.413229 8.189541\n5.783109 6.413229 -8.189541\nSr La Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.263199 0.000000 0.263199 Zn\n0.736801 0.000000 0.736801 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"La",
"Zn"
],
"chemical_system": "La-Sr-Zn",
"density": 0.48840181507350566,
"density_atomic": 0.0032923220663061956,
"volume": 1214.9479666452498,
"volume_molar": 182.914691780337,
"formula_full": "Sr1 La1 Zn2",
"formula_reduced": "SrLaZn2",
"formula_anonymous": "ABC2",
"energy": -2.86907069,
"energy_per_atom": -0.7172676725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.86907069,
"band_gap": 0.0917999999999998,
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"is_magnetic": true,
"total_magnetization": 2.9999945,
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"updated_at": "2021-11-28T01:34:30.232000Z",
"spacegroup": 71
},
{
"id": "mp-867126",
"created_at": "2022-09-04T14:41:50.511525Z",
"structure_string": "Rb3\n1.0\n12.341583 -2.537458 0.000000\n12.341583 2.537458 0.000000\n11.819876 0.000000 4.363932\nRb\n3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.777799 0.777799 0.777799 Rb\n0.222201 0.222201 0.222201 Rb\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Rb"
],
"chemical_system": "Rb",
"density": 1.5577407321531462,
"density_atomic": 0.010975986230900474,
"volume": 273.32395803797203,
"volume_molar": 54.86651161283337,
"formula_full": "Rb3",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -2.86837605,
"energy_per_atom": -0.9561253500000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.86837605,
"band_gap": 0.0,
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"total_magnetization": 0.0361494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.529000Z",
"spacegroup": 166
},
{
"id": "mp-1096332",
"created_at": "2022-09-04T14:42:26.549781Z",
"structure_string": "Tl2 Cd1 Hg1\n1.0\n-6.215821 6.300811 8.915840\n6.215821 -6.300811 8.915840\n6.215821 6.300811 -8.915840\nTl Cd Hg\n2 1 1\ndirect\n0.000000 0.248780 0.248780 Tl\n0.000000 0.751220 0.751220 Tl\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Tl",
"density": 0.8580829460102267,
"density_atomic": 0.002863800639660102,
"volume": 1396.745270814225,
"volume_molar": 210.28491566768957,
"formula_full": "Tl2 Cd1 Hg1",
"formula_reduced": "Tl2CdHg",
"formula_anonymous": "ABC2",
"energy": -2.86817996,
"energy_per_atom": -0.71704499,
"energy_above_hull": null,
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"energy_uncorrected": -2.86817996,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.220000Z",
"spacegroup": 71
},
{
"id": "mp-1184994",
"created_at": "2022-09-04T14:45:08.682830Z",
"structure_string": "K1 Hg3\n1.0\n0.000000 4.003506 4.003506\n4.003506 0.000000 4.003506\n4.003506 4.003506 0.000000\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-K",
"density": 8.292136465656185,
"density_atomic": 0.03116797196214411,
"volume": 128.33687109505573,
"volume_molar": 19.321567560810024,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.86413494,
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"updated_at": "2021-11-28T01:36:50.138000Z",
"spacegroup": 225
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{
"id": "mp-10617",
"created_at": "2022-09-04T14:47:56.399157Z",
"structure_string": "Sr2\n1.0\n-3.726228 3.726228 1.999494\n3.726228 -3.726228 1.999494\n3.726228 3.726228 -1.999494\nSr\n2\ndirect\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 2,
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"elements": [
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"density": 2.6203746873220624,
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"volume": 111.05009807905344,
"volume_molar": 33.437966102193265,
"formula_full": "Sr2",
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"formula_anonymous": "A",
"energy": -2.86168915,
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"energy_above_hull": null,
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"total_magnetization": 0.0074674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.981000Z",
"spacegroup": 141
}
]
}