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{
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{
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{
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{
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{
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"structure_string": "Nd8 S8 I8\n1.0\n7.081364 0.000000 0.000000\n0.000000 7.317967 0.000000\n0.000000 0.000000 14.415174\nNd S I\n8 8 8\ndirect\n0.258284 0.969828 0.916586 Nd\n0.741716 0.030172 0.083414 Nd\n0.241716 0.469828 0.083414 Nd\n0.741716 0.530172 0.416586 Nd\n0.758284 0.530172 0.916586 Nd\n0.258284 0.469828 0.583414 Nd\n0.758284 0.030172 0.583414 Nd\n0.241716 0.969828 0.416586 Nd\n0.998613 0.742173 0.523601 S\n0.001387 0.257827 0.476399 S\n0.501387 0.242173 0.476399 S\n0.001387 0.757827 0.023601 S\n0.498613 0.757827 0.523601 S\n0.998613 0.242173 0.976399 S\n0.498613 0.257827 0.976399 S\n0.501387 0.742173 0.023601 S\n0.182012 0.594747 0.800013 I\n0.817988 0.405253 0.199987 I\n0.317988 0.094747 0.199987 I\n0.817988 0.905253 0.300013 I\n0.682012 0.905253 0.800013 I\n0.182012 0.094747 0.699987 I\n0.682012 0.405253 0.699987 I\n0.317988 0.594747 0.300013 I\n",
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{
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{
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"structure_string": "Sm8 Ga48 Cu3\n1.0\n6.105012 0.000000 0.000000\n0.000000 6.105012 0.000000\n0.000000 0.000000 30.726652\nSm Ga Cu\n8 48 3\ndirect\n0.750000 0.250000 0.124057 Sm\n0.750000 0.250000 0.622844 Sm\n0.250000 0.750000 0.123492 Sm\n0.250000 0.750000 0.622795 Sm\n0.250000 0.750000 0.377205 Sm\n0.250000 0.750000 0.876508 Sm\n0.750000 0.250000 0.377156 Sm\n0.750000 0.250000 0.875943 Sm\n0.500818 0.000818 0.457102 Ga\n0.509490 0.009490 0.958557 Ga\n0.000723 0.999277 0.457107 Ga\n0.992987 0.007013 0.958406 Ga\n0.499277 0.500723 0.457107 Ga\n0.507013 0.492987 0.958406 Ga\n0.999182 0.499182 0.457102 Ga\n0.990510 0.490510 0.958557 Ga\n0.507013 0.007013 0.041594 Ga\n0.499277 0.999277 0.542893 Ga\n0.990510 0.009490 0.041443 Ga\n0.999182 0.000818 0.542898 Ga\n0.509490 0.490510 0.041443 Ga\n0.500818 0.499182 0.542898 Ga\n0.992987 0.492987 0.041594 Ga\n0.000723 0.500723 0.542893 Ga\n0.571792 0.071792 0.213223 Ga\n0.572472 0.072472 0.713194 Ga\n0.072550 0.927450 0.213242 Ga\n0.072724 0.927276 0.713192 Ga\n0.427450 0.572550 0.213242 Ga\n0.427276 0.572724 0.713192 Ga\n0.928208 0.428208 0.213223 Ga\n0.927528 0.427528 0.713194 Ga\n0.427276 0.927276 0.286808 Ga\n0.427450 0.927450 0.786758 Ga\n0.927528 0.072472 0.286806 Ga\n0.928208 0.071792 0.786777 Ga\n0.572472 0.427528 0.286806 Ga\n0.571792 0.428208 0.786777 Ga\n0.072724 0.572724 0.286808 Ga\n0.072550 0.572550 0.786758 Ga\n0.250000 0.250000 0.089158 Ga\n0.250000 0.250000 0.589760 Ga\n0.750000 0.750000 0.089158 Ga\n0.750000 0.750000 0.589760 Ga\n0.750000 0.750000 0.410240 Ga\n0.750000 0.750000 0.910842 Ga\n0.250000 0.250000 0.410240 Ga\n0.250000 0.250000 0.910842 Ga\n0.250000 0.250000 0.168610 Ga\n0.250000 0.250000 0.668795 Ga\n0.750000 0.750000 0.168610 Ga\n0.750000 0.750000 0.668795 Ga\n0.750000 0.750000 0.331205 Ga\n0.750000 0.750000 0.831390 Ga\n0.250000 0.250000 0.331205 Ga\n0.250000 0.250000 0.831390 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n",
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{
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{
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"id": "mp-30802",
"created_at": "2022-09-04T14:46:13.747769Z",
"structure_string": "Nd2 Zn22\n1.0\n-5.331829 5.331829 3.423617\n5.331829 -5.331829 3.423617\n5.331829 5.331829 -3.423617\nNd Zn\n2 22\ndirect\n0.250000 0.750000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.423727 0.096728 0.916233 Zn\n0.180495 0.507494 0.083767 Zn\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.625000 0.375000 0.750000 Zn\n0.125000 0.375000 0.750000 Zn\n0.625000 0.375000 0.250000 Zn\n0.625000 0.875000 0.250000 Zn\n0.180495 0.096728 0.673002 Zn\n0.757494 0.930495 0.583767 Zn\n0.346728 0.173727 0.416233 Zn\n0.423727 0.507494 0.326998 Zn\n0.903272 0.819505 0.326998 Zn\n0.492506 0.576273 0.673002 Zn\n0.069505 0.242506 0.416233 Zn\n0.826273 0.653272 0.583767 Zn\n0.069505 0.653272 0.826998 Zn\n0.492506 0.819505 0.916233 Zn\n0.903272 0.576273 0.083767 Zn\n0.826273 0.242506 0.173002 Zn\n0.346728 0.930495 0.173002 Zn\n0.757494 0.173727 0.826998 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nd",
"Zn"
],
"chemical_system": "Nd-Zn",
"density": 7.368261622323519,
"density_atomic": 0.06164724193220762,
"volume": 389.3118207363174,
"volume_molar": 9.768710766691626,
"formula_full": "Nd2 Zn22",
"formula_reduced": "NdZn11",
"formula_anonymous": "AB11",
"energy": -42.48712664,
"energy_per_atom": -1.7702969433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.48712664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.474000Z",
"spacegroup": 141
}
]
}