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{
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{
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{
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{
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"structure_string": "Y1 Cu5\n1.0\n2.520706 -4.365990 0.000000\n2.520706 4.365990 0.000000\n0.000000 0.000000 4.071232\nY Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
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"structure_string": "Re1 S2\n1.0\n1.458848 -2.526799 0.000000\n1.458848 2.526799 0.000000\n0.000000 0.000000 7.405113\nRe S\n1 2\ndirect\n0.000000 0.000000 0.232745 Re\n0.000000 0.000000 0.547517 S\n0.666667 0.333333 0.016669 S\n",
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{
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"structure_string": "Ta3 N3\n1.0\n2.616741 -4.532328 0.000000\n2.616741 4.532328 0.000000\n0.000000 0.000000 2.925503\nTa N\n3 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.500000 Ta\n0.392555 0.000000 0.000000 N\n0.607445 0.607445 0.000000 N\n0.000000 0.392555 0.000000 N\n",
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{
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"structure_string": "Cu18 Se10\n1.0\n7.020977 0.000000 0.000000\n2.333178 7.770979 0.000000\n2.348153 1.409573 8.664732\nCu Se\n18 10\ndirect\n0.049305 0.451361 0.149390 Cu\n0.049428 0.949508 0.149436 Cu\n0.950572 0.050492 0.850564 Cu\n0.150442 0.350261 0.450692 Cu\n0.950695 0.548639 0.850610 Cu\n0.445960 0.551591 0.349136 Cu\n0.348957 0.650883 0.046213 Cu\n0.254098 0.749529 0.747085 Cu\n0.649474 0.849813 0.951125 Cu\n0.150904 0.849010 0.449672 Cu\n0.548994 0.950401 0.649926 Cu\n0.451006 0.049599 0.350074 Cu\n0.350526 0.150187 0.048875 Cu\n0.849096 0.150990 0.550328 Cu\n0.651043 0.349117 0.953787 Cu\n0.554040 0.448409 0.650864 Cu\n0.849558 0.649739 0.549308 Cu\n0.745902 0.250471 0.252915 Cu\n0.899423 0.850191 0.700129 Se\n0.904627 0.348830 0.699765 Se\n0.095373 0.651170 0.300235 Se\n0.299220 0.954471 0.898733 Se\n0.100577 0.149809 0.299871 Se\n0.496820 0.249672 0.503083 Se\n0.297997 0.447153 0.898387 Se\n0.702003 0.552847 0.101613 Se\n0.503180 0.750328 0.496917 Se\n0.700780 0.045529 0.101267 Se\n",
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{
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"id": "mp-1218088",
"created_at": "2022-09-04T14:40:41.198525Z",
"structure_string": "Ta4 Sn6\n1.0\n0.000000 4.968027 8.902646\n2.854907 0.000000 8.902646\n2.854907 4.968027 0.000000\nTa Sn\n4 6\ndirect\n0.377797 0.377797 0.622203 Ta\n0.622203 0.622203 0.377797 Ta\n0.892091 0.892091 0.607909 Ta\n0.607909 0.607909 0.892091 Ta\n0.590145 0.909855 0.590145 Sn\n0.909855 0.590145 0.909855 Sn\n0.080722 0.080722 0.919278 Sn\n0.919278 0.919278 0.080722 Sn\n0.126178 0.126178 0.373822 Sn\n0.373822 0.373822 0.126178 Sn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Sn"
],
"chemical_system": "Sn-Ta",
"density": 9.44265462538318,
"density_atomic": 0.03959815823444405,
"volume": 252.53699782687374,
"volume_molar": 15.208133480212478,
"formula_full": "Ta4 Sn6",
"formula_reduced": "Ta2Sn3",
"formula_anonymous": "A2B3",
"energy": -67.30233021,
"energy_per_atom": -6.730233020999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.30233021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.751000Z",
"spacegroup": 22
}
]
}