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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=152",
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"results": [
{
"id": "mp-1186580",
"created_at": "2022-09-04T14:43:22.653068Z",
"structure_string": "Pm1 Hg3\n1.0\n0.000000 3.676129 3.676129\n3.676129 0.000000 3.676129\n3.676129 3.676129 0.000000\nPm Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\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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"chemical_system": "Hg-Pm",
"density": 12.480550322983252,
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"volume": 99.35785896246219,
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"formula_full": "Pm1 Hg3",
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{
"id": "mp-1097617",
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"structure_string": "Li1 Sc2 Hg1\n1.0\n-5.938288 5.952864 8.331626\n5.938288 -5.952864 8.331626\n5.938288 5.952864 -8.331626\nLi Sc Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.257527 0.257527 Sc\n0.000000 0.742473 0.742473 Sc\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Sc",
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"chemical_system": "Hg-Li-Sc",
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"density_atomic": 0.003395338016682848,
"volume": 1178.085946184495,
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"formula_full": "Li1 Sc2 Hg1",
"formula_reduced": "LiSc2Hg",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:57.293000Z",
"spacegroup": 71
},
{
"id": "mp-1916",
"created_at": "2022-09-04T14:46:20.633218Z",
"structure_string": "Yb1 Sb1\n1.0\n0.000000 3.190584 3.190584\n3.190584 0.000000 3.190584\n3.190584 3.190584 0.000000\nYb Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"Sb"
],
"chemical_system": "Sb-Yb",
"density": 7.535915707483732,
"density_atomic": 0.03078856523856525,
"volume": 64.95918158261019,
"volume_molar": 19.559666757243903,
"formula_full": "Yb1 Sb1",
"formula_reduced": "YbSb",
"formula_anonymous": "AB",
"energy": -7.14434868,
"energy_per_atom": -3.57217434,
"energy_above_hull": null,
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"energy_uncorrected": -6.95234868,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0004756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.677000Z",
"spacegroup": 225
},
{
"id": "mp-1038797",
"created_at": "2022-09-04T14:46:18.547820Z",
"structure_string": "Mg2 Cd4\n1.0\n1.649635 5.637006 0.000000\n-1.649635 5.637006 0.000000\n0.000000 1.524431 7.207220\nMg Cd\n2 4\ndirect\n0.614778 0.614778 0.272373 Mg\n0.941891 0.941891 0.614408 Mg\n0.000427 0.000427 0.002119 Cd\n0.335491 0.335491 0.338152 Cd\n0.663510 0.663510 0.660601 Cd\n0.277236 0.277236 0.945680 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.172566211285006,
"density_atomic": 0.044762786756502596,
"volume": 134.0399120510162,
"volume_molar": 13.45345363048733,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.1446477,
"energy_per_atom": -1.1907746166666666,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 1.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.888000Z",
"spacegroup": 8
},
{
"id": "mp-1100427",
"created_at": "2022-09-04T14:45:12.433317Z",
"structure_string": "K1 Na1 Sb1\n1.0\n4.686865 0.000000 2.705963\n1.562288 4.418818 2.705963\n0.000000 0.000000 5.411924\nK Na Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Na",
"Sb"
],
"chemical_system": "K-Na-Sb",
"density": 2.7237542628661644,
"density_atomic": 0.026765847968711207,
"volume": 112.0831293485245,
"volume_molar": 22.499346058603386,
"formula_full": "K1 Na1 Sb1",
"formula_reduced": "KNaSb",
"formula_anonymous": "ABC",
"energy": -7.14531388,
"energy_per_atom": -2.3817712933333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -6.95331388,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9943791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 216
},
{
"id": "mp-1096471",
"created_at": "2022-09-04T14:46:52.589781Z",
"structure_string": "Y1 Ag2 Hg1\n1.0\n-5.815003 6.150316 8.696840\n5.815003 -6.150316 8.696840\n5.815003 6.150316 -8.696840\nY Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.247331 0.247331 Ag\n0.000000 0.752669 0.752669 Ag\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Y",
"density": 0.6743281927036138,
"density_atomic": 0.003215075281754818,
"volume": 1244.1388301852649,
"volume_molar": 187.30947900893506,
"formula_full": "Y1 Ag2 Hg1",
"formula_reduced": "YAg2Hg",
"formula_anonymous": "ABC2",
"energy": -7.14741903,
"energy_per_atom": -1.7868547575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.14741903,
"band_gap": 0.2997999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.305000Z",
"spacegroup": 71
},
{
"id": "mp-1062310",
"created_at": "2022-09-04T14:41:55.462836Z",
"structure_string": "Lu1 Cd2\n1.0\n2.459890 -4.260654 0.000000\n2.459890 4.260654 0.000000\n0.000000 0.000000 3.430681\nLu Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.518246 Cd\n0.333333 0.666667 0.481754 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Lu",
"Cd"
],
"chemical_system": "Cd-Lu",
"density": 9.231614288689267,
"density_atomic": 0.04171756654714825,
"volume": 71.9121523210005,
"volume_molar": 14.435503454387526,
"formula_full": "Lu1 Cd2",
"formula_reduced": "LuCd2",
"formula_anonymous": "AB2",
"energy": -7.14818512,
"energy_per_atom": -2.3827283733333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -7.14818512,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0515702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.815000Z",
"spacegroup": 164
},
{
"id": "mp-1646",
"created_at": "2022-09-04T14:42:05.624326Z",
"structure_string": "Li3 Hg1\n1.0\n0.000000 3.274919 3.274919\n3.274919 0.000000 3.274919\n3.274919 3.274919 0.000000\nLi Hg\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Hg"
],
"chemical_system": "Hg-Li",
"density": 5.233841055431295,
"density_atomic": 0.056941421799382136,
"volume": 70.2476312251726,
"volume_molar": 10.576028082364019,
"formula_full": "Li3 Hg1",
"formula_reduced": "Li3Hg",
"formula_anonymous": "AB3",
"energy": -7.15016719,
"energy_per_atom": -1.7875417975,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0032323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.296000Z",
"spacegroup": 225
},
{
"id": "mp-1183464",
"created_at": "2022-09-04T14:48:28.889659Z",
"structure_string": "Ca2 Zn1 Hg1\n1.0\n0.000000 3.746160 3.746160\n3.746160 0.000000 3.746160\n3.746160 3.746160 0.000000\nCa Zn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Hg"
],
"chemical_system": "Ca-Hg-Zn",
"density": 5.466769263088977,
"density_atomic": 0.03804267338751751,
"volume": 105.14508166275381,
"volume_molar": 15.829962049869959,
"formula_full": "Ca2 Zn1 Hg1",
"formula_reduced": "Ca2ZnHg",
"formula_anonymous": "ABC2",
"energy": -7.1521313,
"energy_per_atom": -1.788032825,
"energy_above_hull": null,
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"energy_uncorrected": -7.1521313,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:29.271000Z",
"spacegroup": 225
},
{
"id": "mp-570384",
"created_at": "2022-09-04T14:45:23.535245Z",
"structure_string": "Ba4\n1.0\n-4.172434 4.172434 3.775774\n4.172434 -4.172434 3.775774\n4.172434 4.172434 -3.775774\nBa\n4\ndirect\n0.174989 0.674989 0.849978 Ba\n0.825011 0.325011 0.150022 Ba\n0.674989 0.825011 0.500000 Ba\n0.325011 0.174989 0.500000 Ba\n",
"nsites": 4,
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"elements": [
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"density": 3.4691261065084897,
"density_atomic": 0.015213006717400479,
"volume": 262.9329017139552,
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"formula_full": "Ba4",
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"formula_anonymous": "A",
"energy": -7.15351697,
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"updated_at": "2021-11-28T01:37:06.455000Z",
"spacegroup": 140
},
{
"id": "mp-1385353",
"created_at": "2022-09-04T14:39:28.761770Z",
"structure_string": "Mg8 Si6\n1.0\n-5.603223 0.000000 0.000000\n2.733840 7.026407 0.000000\n-0.008970 -3.660397 -6.696176\nMg Si\n8 6\ndirect\n0.815717 0.493897 0.683419 Mg\n0.504369 0.005230 0.951559 Mg\n0.117785 0.067421 0.554865 Mg\n0.625700 0.046798 0.587521 Mg\n0.422021 0.533747 0.284733 Mg\n0.491158 0.282379 0.119048 Mg\n0.904416 0.690975 0.969943 Mg\n0.147715 0.840289 0.323375 Mg\n0.682914 0.896341 0.352541 Si\n0.288466 0.431714 0.677660 Si\n0.028312 0.110456 0.904228 Si\n0.967038 0.232943 0.125439 Si\n0.926103 0.438297 0.377313 Si\n0.328113 0.679574 0.838241 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.286132609085723,
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"volume": 263.6319666866142,
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"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -7.154272510000001,
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"updated_at": "2021-11-28T01:34:44.396000Z",
"spacegroup": 1
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{
"id": "mp-865732",
"created_at": "2022-09-04T14:41:29.179819Z",
"structure_string": "Lu1 Cd2\n1.0\n2.472767 -4.282957 0.000000\n2.472767 4.282957 0.000000\n0.000000 0.000000 3.371827\nLu Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cd-Lu",
"density": 9.29517879442325,
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"volume": 71.42038551159887,
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"formula_full": "Lu1 Cd2",
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"energy": -7.156444780000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.844000Z",
"spacegroup": 191
}
]
}