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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=1732",
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"results": [
{
"id": "mp-1028201",
"created_at": "2022-09-04T14:43:23.665452Z",
"structure_string": "Ca1 Mg14 Si1\n1.0\n6.447643 0.119466 0.000000\n-3.120361 5.404623 0.000000\n0.000000 0.000000 10.399816\nCa Mg Si\n1 14 1\ndirect\n0.156165 0.328082 0.125000 Ca\n0.167042 0.333521 0.625000 Mg\n0.161283 0.830641 0.625000 Mg\n0.654106 0.320554 0.125000 Mg\n0.664343 0.335924 0.625000 Mg\n0.654106 0.833550 0.125000 Mg\n0.664343 0.828418 0.625000 Mg\n0.336210 0.163527 0.378394 Mg\n0.336210 0.163527 0.871606 Mg\n0.336210 0.672685 0.378394 Mg\n0.336210 0.672685 0.871606 Mg\n0.830723 0.165362 0.385821 Mg\n0.830723 0.165362 0.864179 Mg\n0.842164 0.671082 0.363151 Mg\n0.842164 0.671082 0.886849 Mg\n0.187998 0.843998 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"spacegroup": 38
},
{
"id": "mp-1022148",
"created_at": "2022-09-04T14:46:12.255669Z",
"structure_string": "Sr2 Mg12 Cu2\n1.0\n4.886025 0.000000 0.000000\n0.000000 6.316608 0.000000\n0.000000 0.000000 12.829039\nSr Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.702871 Sr\n0.500000 0.500000 0.202871 Sr\n0.000000 0.251375 0.555607 Mg\n0.000000 0.748625 0.555607 Mg\n0.000000 0.500000 0.809042 Mg\n0.500000 0.749074 0.926835 Mg\n0.500000 0.250926 0.926835 Mg\n0.500000 0.500000 0.643255 Mg\n0.000000 0.751375 0.055607 Mg\n0.000000 0.248625 0.055607 Mg\n0.000000 0.000000 0.309042 Mg\n0.500000 0.249074 0.426835 Mg\n0.500000 0.750926 0.426835 Mg\n0.500000 0.000000 0.143255 Mg\n0.000000 0.000000 0.879947 Cu\n0.000000 0.500000 0.379947 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Sr",
"density": 2.4911275065819103,
"density_atomic": 0.04040975770967537,
"volume": 395.9439726155323,
"volume_molar": 14.902689601027005,
"formula_full": "Sr2 Mg12 Cu2",
"formula_reduced": "SrMg6Cu",
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"updated_at": "2021-11-28T01:37:28.071000Z",
"spacegroup": 38
},
{
"id": "mp-1185040",
"created_at": "2022-09-04T14:39:12.001998Z",
"structure_string": "La1 Nd1 Ir2\n1.0\n0.000000 3.578985 3.578985\n3.578985 0.000000 3.578985\n3.578985 3.578985 0.000000\nLa Nd Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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"Nd",
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],
"chemical_system": "Ir-La-Nd",
"density": 12.090485503785086,
"density_atomic": 0.04362649885156045,
"volume": 91.68739425114163,
"volume_molar": 13.80385985244974,
"formula_full": "La1 Nd1 Ir2",
"formula_reduced": "LaNdIr2",
"formula_anonymous": "ABC2",
"energy": -29.68301684,
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"total_magnetization": 1.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.363000Z",
"spacegroup": 225
},
{
"id": "mp-20072",
"created_at": "2022-09-04T14:42:05.671420Z",
"structure_string": "La1 Cu1 O2\n1.0\n5.781172 -1.928941 0.000000\n5.781172 1.928941 0.000000\n5.137563 0.000000 3.278447\nLa Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Cu\n0.893321 0.893321 0.893321 O\n0.106679 0.106679 0.106679 O\n",
"nsites": 4,
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"elements": [
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"O"
],
"chemical_system": "Cu-La-O",
"density": 5.324352950436361,
"density_atomic": 0.05470499638926361,
"volume": 73.11946374216448,
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"formula_full": "La1 Cu1 O2",
"formula_reduced": "LaCuO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:33.673000Z",
"spacegroup": 166
},
{
"id": "mp-22980",
"created_at": "2022-09-04T14:47:24.677018Z",
"structure_string": "Li2 Co1 Cl4\n1.0\n3.644883 -5.146693 0.000000\n3.644883 5.146693 0.000000\n0.000000 0.000000 3.627450\nLi Co Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.772096 0.772096 0.500000 Cl\n0.762800 0.237200 0.000000 Cl\n0.227904 0.227904 0.500000 Cl\n0.237200 0.762800 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Co",
"Cl"
],
"chemical_system": "Cl-Co-Li",
"density": 2.6187290209264678,
"density_atomic": 0.051434527424338045,
"volume": 136.09534976864015,
"volume_molar": 11.708362186974062,
"formula_full": "Li2 Co1 Cl4",
"formula_reduced": "Li2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -29.68845501,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.867000Z",
"spacegroup": 65
},
{
"id": "mp-1027865",
"created_at": "2022-09-04T14:43:20.510775Z",
"structure_string": "Sr1 Mg14 Fe1\n1.0\n6.381416 -0.000000 -0.000000\n-3.190708 5.526467 0.000000\n-0.000000 0.000000 10.316283\nSr Mg Fe\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.154734 0.827366 0.125000 Mg\n0.179733 0.839866 0.625000 Mg\n0.672634 0.345266 0.125000 Mg\n0.660134 0.320267 0.625000 Mg\n0.672634 0.827366 0.125000 Mg\n0.660134 0.839866 0.625000 Mg\n0.328586 0.171414 0.345520 Mg\n0.328586 0.171414 0.904480 Mg\n0.328586 0.657174 0.345520 Mg\n0.328586 0.657174 0.904480 Mg\n0.842826 0.171414 0.345520 Mg\n0.842826 0.171414 0.904480 Mg\n0.833333 0.666667 0.387213 Mg\n0.833333 0.666667 0.862787 Mg\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg-Sr",
"density": 2.207845725103376,
"density_atomic": 0.043977657973995166,
"volume": 363.8211022847353,
"volume_molar": 13.693636808856459,
"formula_full": "Sr1 Mg14 Fe1",
"formula_reduced": "SrMg14Fe",
"formula_anonymous": "ABC14",
"energy": -29.68910107,
"energy_per_atom": -1.855568816875,
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"updated_at": "2021-11-28T01:36:19.552000Z",
"spacegroup": 187
},
{
"id": "mp-30952",
"created_at": "2022-09-04T14:46:08.750278Z",
"structure_string": "Ga2 Cl6\n1.0\n3.742995 6.250777 0.000000\n-3.742995 6.250777 0.000000\n0.000000 4.416121 5.995048\nGa Cl\n2 6\ndirect\n0.344749 0.344749 0.084305 Ga\n0.655251 0.655251 0.915695 Ga\n0.278747 0.721253 0.000000 Cl\n0.721253 0.278747 0.000000 Cl\n0.689436 0.689436 0.164912 Cl\n0.310564 0.310564 0.835088 Cl\n0.813092 0.813092 0.569365 Cl\n0.186908 0.186908 0.430635 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.0845779651366794,
"density_atomic": 0.028517672301736057,
"volume": 280.52780449100635,
"volume_molar": 21.117224071732505,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy": -29.69042461,
"energy_per_atom": -3.71130307625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:27.990000Z",
"spacegroup": 12
},
{
"id": "mp-867291",
"created_at": "2022-09-04T14:39:18.932427Z",
"structure_string": "Tb2 Ir1 Ru1\n1.0\n0.000000 3.430250 3.430250\n3.430250 0.000000 3.430250\n3.430250 3.430250 0.000000\nTb Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Ir",
"Ru"
],
"chemical_system": "Ir-Ru-Tb",
"density": 12.571319328154145,
"density_atomic": 0.04955102888217523,
"volume": 80.72486263628124,
"volume_molar": 12.15341214068376,
"formula_full": "Tb2 Ir1 Ru1",
"formula_reduced": "Tb2IrRu",
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"energy": -29.6927424,
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"spacegroup": 225
},
{
"id": "mp-1186644",
"created_at": "2022-09-04T14:47:26.859564Z",
"structure_string": "Pm1 Sm1 Ir2\n1.0\n0.000000 3.516286 3.516286\n3.516286 0.000000 3.516286\n3.516286 3.516286 0.000000\nPm Sm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"volume": 86.9525995489112,
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{
"id": "mp-27294",
"created_at": "2022-09-04T14:46:53.984059Z",
"structure_string": "Ca3 As1 Br3\n1.0\n5.965888 0.000000 0.000000\n0.000000 5.965888 0.000000\n0.000000 0.000000 5.965888\nCa As Br\n3 1 3\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
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"density": 3.400798193636619,
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"volume": 212.33680962009507,
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"updated_at": "2021-11-28T01:37:44.414000Z",
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{
"id": "mp-570325",
"created_at": "2022-09-04T14:46:36.648831Z",
"structure_string": "Au4 Se4\n1.0\n1.896258 6.293934 0.000000\n-1.896258 6.293934 0.000000\n0.000000 1.763470 8.657699\nAu Se\n4 4\ndirect\n0.968458 0.968458 0.287268 Au\n0.031542 0.031542 0.712732 Au\n0.649163 0.649163 0.982983 Au\n0.350837 0.350837 0.017017 Au\n0.604263 0.604263 0.267705 Se\n0.333192 0.333192 0.300800 Se\n0.666808 0.666808 0.699200 Se\n0.395737 0.395737 0.732295 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.86850715350843,
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"volume": 206.65793663193435,
"volume_molar": 15.55653979460836,
"formula_full": "Au4 Se4",
"formula_reduced": "AuSe",
"formula_anonymous": "AB",
"energy": -29.697692680000003,
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"updated_at": "2021-11-28T01:37:37.525000Z",
"spacegroup": 12
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{
"id": "mp-999052",
"created_at": "2022-09-04T14:41:53.150153Z",
"structure_string": "Ti2 Mn1 Al1\n1.0\n0.000000 3.123795 3.123795\n3.123795 0.000000 3.123795\n3.123795 3.123795 0.000000\nTi Mn Al\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Al\n",
"nsites": 4,
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"chemical_system": "Al-Mn-Ti",
"density": 4.8388871956714095,
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"volume": 60.96457800321936,
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"formula_full": "Ti2 Mn1 Al1",
"formula_reduced": "Ti2MnAl",
"formula_anonymous": "ABC2",
"energy": -29.6986705,
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"updated_at": "2021-11-28T01:35:38.401000Z",
"spacegroup": 216
}
]
}