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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=8",
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"results": [
{
"id": "mp-1210037",
"created_at": "2022-09-04T14:40:27.517399Z",
"structure_string": "Yb4 Zn50 Rh2\n1.0\n-14.358743 -14.358743 -0.000000\n-14.358743 0.000000 -14.358743\n-0.000000 -14.358743 -14.358743\nYb Zn Rh\n4 50 2\ndirect\n0.875000 0.875000 0.875000 Yb\n0.375000 0.875000 0.875000 Yb\n0.875000 0.375000 0.875000 Yb\n0.875000 0.875000 0.375000 Yb\n0.513482 0.513482 0.245233 Zn\n0.727803 0.245233 0.513482 Zn\n0.245233 0.727803 0.513482 Zn\n0.513482 0.245233 0.513482 Zn\n0.022197 0.236518 0.504767 Zn\n0.236518 0.236518 0.504767 Zn\n0.513482 0.513482 0.727803 Zn\n0.245233 0.513482 0.727803 Zn\n0.236518 0.504767 0.236518 Zn\n0.022197 0.504767 0.236518 Zn\n0.727803 0.513482 0.245233 Zn\n0.236518 0.022197 0.236518 Zn\n0.504767 0.022197 0.236518 Zn\n0.513482 0.727803 0.513482 Zn\n0.504767 0.236518 0.022197 Zn\n0.236518 0.236518 0.022197 Zn\n0.245233 0.513482 0.513482 Zn\n0.513482 0.245233 0.727803 Zn\n0.727803 0.513482 0.513482 Zn\n0.513482 0.727803 0.245233 Zn\n0.236518 0.504767 0.022197 Zn\n0.504767 0.236518 0.236518 Zn\n0.236518 0.022197 0.504767 Zn\n0.022197 0.236518 0.236518 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.750000 0.750000 0.750000 Zn\n0.201596 0.680195 0.680195 Zn\n0.438013 0.680195 0.680195 Zn\n0.680195 0.438013 0.201596 Zn\n0.680195 0.680195 0.201596 Zn\n0.311987 0.069805 0.069805 Zn\n0.548404 0.069805 0.069805 Zn\n0.680195 0.201596 0.438013 Zn\n0.680195 0.680195 0.438013 Zn\n0.438013 0.201596 0.680195 Zn\n0.069805 0.311987 0.548404 Zn\n0.201596 0.438013 0.680195 Zn\n0.069805 0.548404 0.311987 Zn\n0.680195 0.201596 0.680195 Zn\n0.311987 0.069805 0.548404 Zn\n0.069805 0.069805 0.548404 Zn\n0.201596 0.680195 0.438013 Zn\n0.069805 0.548404 0.069805 Zn\n0.311987 0.548404 0.069805 Zn\n0.438013 0.680195 0.201596 Zn\n0.069805 0.311987 0.069805 Zn\n0.548404 0.311987 0.069805 Zn\n0.680195 0.438013 0.680195 Zn\n0.548404 0.069805 0.311987 Zn\n0.069805 0.069805 0.311987 Zn\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Rh"
],
"chemical_system": "Rh-Yb-Zn",
"density": 1.1690724061493698,
"density_atomic": 0.009458205903151268,
"volume": 5920.784615329851,
"volume_molar": 63.67106850564073,
"formula_full": "Yb4 Zn50 Rh2",
"formula_reduced": "Yb2Zn25Rh",
"formula_anonymous": "AB2C25",
"energy": -18.43172246,
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"band_gap": 0.1143,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.963000Z",
"spacegroup": 227
},
{
"id": "mp-1096403",
"created_at": "2022-09-04T14:41:05.401929Z",
"structure_string": "Ca2 Mg1 Hg1\n1.0\n-6.281515 6.990040 8.888740\n6.281515 -6.990040 8.888740\n6.281515 6.990040 -8.888740\nCa Mg Hg\n2 1 1\ndirect\n0.741281 0.000000 0.741281 Ca\n0.258719 0.000000 0.258719 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Hg"
],
"chemical_system": "Ca-Hg-Mg",
"density": 0.32447205095369036,
"density_atomic": 0.0025622159759571767,
"volume": 1561.1486453657385,
"volume_molar": 235.036422241895,
"formula_full": "Ca2 Mg1 Hg1",
"formula_reduced": "Ca2MgHg",
"formula_anonymous": "ABC2",
"energy": -1.32382565,
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"energy_uncorrected": -1.32382565,
"band_gap": 0.2777000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.725000Z",
"spacegroup": 71
},
{
"id": "mp-1096400",
"created_at": "2022-09-04T14:41:04.581115Z",
"structure_string": "Cs2 Cd1 Hg1\n1.0\n-7.080677 7.851528 10.057049\n7.080677 -7.851528 10.057049\n7.080677 7.851528 -10.057049\nCs Cd Hg\n2 1 1\ndirect\n0.749053 0.000000 0.749053 Cs\n0.250947 0.000000 0.250947 Cs\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Cs-Hg",
"density": 0.42976102505157343,
"density_atomic": 0.0017885474503379396,
"volume": 2236.4517079176258,
"volume_molar": 336.70567470055875,
"formula_full": "Cs2 Cd1 Hg1",
"formula_reduced": "Cs2CdHg",
"formula_anonymous": "ABC2",
"energy": -1.34018714,
"energy_per_atom": -0.335046785,
"energy_above_hull": null,
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"energy_uncorrected": -1.34018714,
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"total_magnetization": 1.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.317000Z",
"spacegroup": 71
},
{
"id": "mp-1097478",
"created_at": "2022-09-04T14:39:08.964033Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n-6.908156 7.372628 9.830375\n6.908156 -7.372628 9.830375\n6.908156 7.372628 -9.830375\nBa Cd Hg\n2 1 1\ndirect\n0.748705 0.000000 0.748705 Ba\n0.251295 0.000000 0.251295 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 0.48725577939326753,
"density_atomic": 0.0019973099118658424,
"volume": 2002.6937112945527,
"volume_molar": 301.512585714565,
"formula_full": "Ba2 Cd1 Hg1",
"formula_reduced": "Ba2CdHg",
"formula_anonymous": "ABC2",
"energy": -1.35105391,
"energy_per_atom": -0.3377634775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1.35105391,
"band_gap": 0.0559999999999998,
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"is_magnetic": false,
"total_magnetization": 9.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.268000Z",
"spacegroup": 71
},
{
"id": "mp-1093855",
"created_at": "2022-09-04T14:47:26.227906Z",
"structure_string": "Ca2 Mg1 Cd1\n1.0\n-6.474925 6.793823 9.155077\n6.474925 -6.793823 9.155077\n6.474925 6.793823 -9.155077\nCa Mg Cd\n2 1 1\ndirect\n0.250538 0.000000 0.250538 Ca\n0.749462 0.000000 0.749462 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Ca-Cd-Mg",
"density": 0.2235535748613668,
"density_atomic": 0.0024830703745648873,
"volume": 1610.9088332629021,
"volume_molar": 242.52799363591416,
"formula_full": "Ca2 Mg1 Cd1",
"formula_reduced": "Ca2MgCd",
"formula_anonymous": "ABC2",
"energy": -1.35224896,
"energy_per_atom": -0.33806224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1.35224896,
"band_gap": 0.0908999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0005733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.090000Z",
"spacegroup": 71
},
{
"id": "mp-1095925",
"created_at": "2022-09-04T14:43:23.984655Z",
"structure_string": "Ba1 Ca1 Mg2\n1.0\n-6.997653 7.122970 9.858401\n6.997653 -7.122970 9.858401\n6.997653 7.122970 -9.858401\nBa Ca Mg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.245361 0.000000 0.245361 Mg\n0.754639 0.000000 0.754639 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Ba-Ca-Mg",
"density": 0.19094415626185626,
"density_atomic": 0.002035073046843284,
"volume": 1965.5314123513276,
"volume_molar": 295.9176708345325,
"formula_full": "Ba1 Ca1 Mg2",
"formula_reduced": "BaCaMg2",
"formula_anonymous": "ABC2",
"energy": -1.35665772,
"energy_per_atom": -0.33916443,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1.35665772,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:19.756000Z",
"spacegroup": 71
},
{
"id": "mp-1093566",
"created_at": "2022-09-04T14:45:55.461439Z",
"structure_string": "Ba1 Sr1 Ca2\n1.0\n-7.573049 7.701679 10.711418\n7.573049 -7.701679 10.711418\n7.573049 7.701679 -10.711418\nBa Sr Ca\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.268036 0.000000 0.268036 Ca\n0.731964 0.000000 0.731964 Ca\n",
"nsites": 4,
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"elements": [
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"Sr",
"Ca"
],
"chemical_system": "Ba-Ca-Sr",
"density": 0.20273672945833696,
"density_atomic": 0.0016006517437613707,
"volume": 2498.982065018342,
"volume_molar": 376.23054380639815,
"formula_full": "Ba1 Sr1 Ca2",
"formula_reduced": "BaSrCa2",
"formula_anonymous": "ABC2",
"energy": -1.36920169,
"energy_per_atom": -0.3423004225,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -1.36920169,
"band_gap": 0.0009999999999998,
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"total_magnetization": 0.0011439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.688000Z",
"spacegroup": 71
},
{
"id": "mp-1097376",
"created_at": "2022-09-04T14:39:17.349016Z",
"structure_string": "Ba2 Sr1 Ca1\n1.0\n-7.829504 7.976100 10.955554\n7.829504 -7.976100 10.955554\n7.829504 7.976100 -10.955554\nBa Sr Ca\n2 1 1\ndirect\n0.248774 0.000000 0.248774 Ba\n0.751226 0.000000 0.751226 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"Ca"
],
"chemical_system": "Ba-Ca-Sr",
"density": 0.24413839556478645,
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"volume": 2736.6494851373973,
"volume_molar": 412.0122102569734,
"formula_full": "Ba2 Sr1 Ca1",
"formula_reduced": "Ba2SrCa",
"formula_anonymous": "ABC2",
"energy": -1.36926461,
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"updated_at": "2021-11-28T01:34:40.477000Z",
"spacegroup": 71
},
{
"id": "mp-1097243",
"created_at": "2022-09-04T14:47:01.446076Z",
"structure_string": "K1 Ba1 Hg2\n1.0\n-6.776174 7.248446 9.558704\n6.776174 -7.248446 9.558704\n6.776174 7.248446 -9.558704\nK Ba Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Ba\n0.752628 0.000000 0.752628 Hg\n0.247372 0.000000 0.247372 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5107305133177036,
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"volume": 1877.9691847559052,
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"formula_full": "K1 Ba1 Hg2",
"formula_reduced": "KBaHg2",
"formula_anonymous": "ABC2",
"energy": -1.37969846,
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"updated_at": "2021-11-28T01:37:45.963000Z",
"spacegroup": 71
},
{
"id": "mp-1097624",
"created_at": "2022-09-04T14:47:23.852238Z",
"structure_string": "Sr1 Ca1 Zn2\n1.0\n-6.365359 6.870851 9.002936\n6.365359 -6.870851 9.002936\n6.365359 6.870851 -9.002936\nSr Ca Zn\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.245462 0.000000 0.245462 Zn\n0.754538 0.000000 0.754538 Zn\n",
"nsites": 4,
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"elements": [
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"density": 0.27255800247345296,
"density_atomic": 0.0025396999129288535,
"volume": 1574.989225946418,
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"formula_full": "Sr1 Ca1 Zn2",
"formula_reduced": "SrCaZn2",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
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"energy_uncorrected": -1.39198491,
"band_gap": 0.4475,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.627000Z",
"spacegroup": 71
},
{
"id": "mp-1097195",
"created_at": "2022-09-04T14:39:06.463512Z",
"structure_string": "Sr1 Ca1 Cd2\n1.0\n-6.700021 7.196469 9.467469\n6.700021 -7.196469 9.467469\n6.700021 7.196469 -9.467469\nSr Ca Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.245277 0.000000 0.245277 Cd\n0.754723 0.000000 0.754723 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.3205851143346066,
"density_atomic": 0.0021906373366060053,
"volume": 1825.9526271917166,
"volume_molar": 274.90359355100804,
"formula_full": "Sr1 Ca1 Cd2",
"formula_reduced": "SrCaCd2",
"formula_anonymous": "ABC2",
"energy": -1.39642433,
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"band_gap": 0.3840000000000001,
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"updated_at": "2021-11-28T01:34:29.895000Z",
"spacegroup": 71
},
{
"id": "mp-1097680",
"created_at": "2022-09-04T14:47:26.525725Z",
"structure_string": "Ca2 Mg1 Zn1\n1.0\n-6.569225 6.946878 9.284802\n6.569225 -6.946878 9.284802\n6.569225 6.946878 -9.284802\nCa Mg Zn\n2 1 1\ndirect\n0.260497 0.000000 0.260497 Ca\n0.739503 0.000000 0.739503 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"density": 0.1664291278210476,
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"volume": 1694.8702125426207,
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"formula_full": "Ca2 Mg1 Zn1",
"formula_reduced": "Ca2MgZn",
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"energy": -1.40248541,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.503000Z",
"spacegroup": 71
}
]
}