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{
"id": "mp-864770",
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{
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"structure_string": "Er1 Hf1 Ir2\n1.0\n0.000000 3.336835 3.336835\n3.336835 0.000000 3.336835\n3.336835 3.336835 0.000000\nEr Hf Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
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"structure_string": "Hf14 Au20\n1.0\n4.941365 -6.698151 0.000000\n4.941365 6.698151 0.000000\n0.000000 0.000000 9.896729\nHf Au\n14 20\ndirect\n0.689750 0.310250 0.000000 Hf\n0.310250 0.689750 0.000000 Hf\n0.810250 0.189750 0.500000 Hf\n0.189750 0.810250 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.006854 0.506854 0.250000 Hf\n0.993146 0.493146 0.750000 Hf\n0.493146 0.993146 0.750000 Hf\n0.506854 0.006854 0.250000 Hf\n0.313462 0.313462 0.188794 Hf\n0.686538 0.686538 0.811206 Hf\n0.186538 0.186538 0.688794 Hf\n0.813462 0.813462 0.311206 Hf\n0.858177 0.150320 0.207950 Au\n0.141823 0.849680 0.792050 Au\n0.641823 0.349680 0.707950 Au\n0.650320 0.358177 0.292050 Au\n0.358177 0.650320 0.292050 Au\n0.349680 0.641823 0.707950 Au\n0.849680 0.141823 0.792050 Au\n0.150320 0.858177 0.207950 Au\n0.940699 0.647145 0.000275 Au\n0.059301 0.352855 0.999725 Au\n0.559301 0.852855 0.500275 Au\n0.147145 0.440699 0.499725 Au\n0.440699 0.147145 0.499725 Au\n0.852855 0.559301 0.500275 Au\n0.352855 0.059301 0.999725 Au\n0.647145 0.940699 0.000275 Au\n0.104780 0.104780 0.397688 Au\n0.895220 0.895220 0.602312 Au\n0.395220 0.395220 0.897688 Au\n0.604780 0.604780 0.102312 Au\n",
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{
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"structure_string": "Pa1 Au3\n1.0\n0.000000 3.470995 3.470995\n3.470995 0.000000 3.470995\n3.470995 3.470995 0.000000\nPa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Cu1 Au3\n1.0\n4.053286 0.000000 0.000000\n0.000000 4.053286 0.000000\n0.000000 0.000000 4.053286\nCu Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Ho8 Au48\n1.0\n10.505339 0.000000 0.000000\n0.000000 10.505339 0.000000\n0.000000 0.000000 9.932024\nHo Au\n8 48\ndirect\n0.325270 0.825270 0.038183 Ho\n0.674730 0.825270 0.538183 Ho\n0.325270 0.174730 0.538183 Ho\n0.674730 0.174730 0.038183 Ho\n0.174730 0.674730 0.461817 Ho\n0.825270 0.674730 0.961817 Ho\n0.174730 0.325270 0.961817 Ho\n0.825270 0.325270 0.461817 Ho\n0.929405 0.763117 0.670899 Au\n0.070595 0.763117 0.170899 Au\n0.929405 0.236883 0.170899 Au\n0.070595 0.236883 0.670899 Au\n0.263117 0.429406 0.670899 Au\n0.263117 0.570595 0.170899 Au\n0.736883 0.429406 0.170899 Au\n0.736883 0.570595 0.670899 Au\n0.570595 0.736883 0.829101 Au\n0.429406 0.736883 0.329101 Au\n0.570595 0.263117 0.329101 Au\n0.429406 0.263117 0.829101 Au\n0.236883 0.070595 0.829101 Au\n0.236883 0.929405 0.329101 Au\n0.763117 0.070595 0.329101 Au\n0.763117 0.929405 0.829101 Au\n0.872170 0.050296 0.604525 Au\n0.127830 0.050296 0.104525 Au\n0.872170 0.949704 0.104525 Au\n0.127830 0.949704 0.604525 Au\n0.550296 0.372170 0.604525 Au\n0.550296 0.627830 0.104525 Au\n0.449704 0.372170 0.104525 Au\n0.449704 0.627830 0.604525 Au\n0.627830 0.449704 0.895475 Au\n0.372170 0.449704 0.395475 Au\n0.627830 0.550296 0.395475 Au\n0.372170 0.550296 0.895475 Au\n0.949704 0.127830 0.895475 Au\n0.949704 0.872170 0.395475 Au\n0.050296 0.127830 0.395475 Au\n0.050296 0.872170 0.895475 Au\n0.397970 0.897970 0.570483 Au\n0.602030 0.897970 0.070483 Au\n0.397970 0.102030 0.070483 Au\n0.602030 0.102030 0.570483 Au\n0.102030 0.602030 0.929517 Au\n0.897970 0.602030 0.429517 Au\n0.102030 0.397970 0.429517 Au\n0.897970 0.397970 0.929517 Au\n0.500000 0.000000 0.317989 Au\n0.500000 0.000000 0.817989 Au\n0.000000 0.500000 0.182011 Au\n0.000000 0.500000 0.682011 Au\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n",
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{
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{
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{
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"id": "mp-1078155",
"created_at": "2022-09-04T14:42:08.654603Z",
"structure_string": "Sn1 P1 Pt5\n1.0\n3.995954 0.000000 0.000000\n0.000000 3.995954 0.000000\n0.000000 0.000000 7.160219\nSn P Pt\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 P\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.700332 Pt\n0.000000 0.500000 0.700332 Pt\n0.500000 0.000000 0.299668 Pt\n0.000000 0.500000 0.299668 Pt\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sn",
"P",
"Pt"
],
"chemical_system": "P-Pt-Sn",
"density": 16.34084115413305,
"density_atomic": 0.06122527916736105,
"volume": 114.33185924502361,
"volume_molar": 9.836036424657706,
"formula_full": "Sn1 P1 Pt5",
"formula_reduced": "SnPPt5",
"formula_anonymous": "ABC5",
"energy": -42.41888026,
"energy_per_atom": -6.059840037142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.41888026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.103000Z",
"spacegroup": 123
}
]
}