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{
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{
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{
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{
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"structure_string": "Dy4 Zn12\n1.0\n4.387184 0.000000 0.000000\n0.000000 6.690928 0.000000\n0.000000 0.000000 10.099947\nDy Zn\n4 12\ndirect\n0.250000 0.276734 0.661757 Dy\n0.750000 0.723266 0.338243 Dy\n0.250000 0.776734 0.838243 Dy\n0.750000 0.223266 0.161757 Dy\n0.250000 0.538487 0.106761 Zn\n0.750000 0.461513 0.893239 Zn\n0.250000 0.038487 0.393239 Zn\n0.750000 0.961513 0.606761 Zn\n0.750000 0.279328 0.456717 Zn\n0.250000 0.720672 0.543283 Zn\n0.750000 0.779328 0.043283 Zn\n0.250000 0.220672 0.956717 Zn\n0.750000 0.579368 0.645786 Zn\n0.250000 0.420632 0.354214 Zn\n0.750000 0.079368 0.854214 Zn\n0.250000 0.920632 0.145786 Zn\n",
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{
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"structure_string": "Tb4 Al18 Ir6\n1.0\n3.802018 -6.520158 0.000000\n3.802018 6.520158 0.000000\n0.000000 0.000000 9.479560\nTb Al Ir\n4 18 6\ndirect\n0.995231 0.669140 0.250000 Tb\n0.004769 0.330860 0.750000 Tb\n0.669140 0.995231 0.250000 Tb\n0.330860 0.004769 0.750000 Tb\n0.127427 0.127427 0.250000 Al\n0.872573 0.872573 0.750000 Al\n0.001711 0.334525 0.073536 Al\n0.998289 0.665475 0.926464 Al\n0.998289 0.665475 0.573536 Al\n0.334525 0.001711 0.426464 Al\n0.001711 0.334525 0.426464 Al\n0.665475 0.998289 0.573536 Al\n0.665475 0.998289 0.926464 Al\n0.334525 0.001711 0.073536 Al\n0.333955 0.333955 0.553566 Al\n0.666045 0.666045 0.446434 Al\n0.666045 0.666045 0.053566 Al\n0.333955 0.333955 0.946434 Al\n0.337895 0.546006 0.250000 Al\n0.662105 0.453994 0.750000 Al\n0.546006 0.337895 0.250000 Al\n0.453994 0.662105 0.750000 Al\n0.671648 0.328352 0.000000 Ir\n0.328352 0.671648 0.000000 Ir\n0.328352 0.671648 0.500000 Ir\n0.671648 0.328352 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"id": "mp-722294",
"created_at": "2022-09-04T14:40:25.778337Z",
"structure_string": "Nb12 Zn12 N4\n1.0\n0.000000 5.868165 5.868165\n5.868165 0.000000 5.868165\n5.868165 5.868165 0.000000\nNb Zn N\n12 12 4\ndirect\n0.431190 0.431190 0.068810 Nb\n0.068810 0.431190 0.068810 Nb\n0.431190 0.068810 0.068810 Nb\n0.068810 0.068810 0.431190 Nb\n0.431190 0.068810 0.431190 Nb\n0.068810 0.431190 0.431190 Nb\n0.818810 0.818810 0.181190 Nb\n0.181190 0.818810 0.181190 Nb\n0.818810 0.181190 0.181190 Nb\n0.181190 0.181190 0.818810 Nb\n0.818810 0.181190 0.818810 Nb\n0.181190 0.818810 0.818810 Nb\n0.832253 0.832253 0.503242 Zn\n0.832253 0.503242 0.832253 Zn\n0.503242 0.832253 0.832253 Zn\n0.832253 0.832253 0.832253 Zn\n0.417747 0.417747 0.746758 Zn\n0.417747 0.746758 0.417747 Zn\n0.746758 0.417747 0.417747 Zn\n0.417747 0.417747 0.417747 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Zn",
"N"
],
"chemical_system": "N-Nb-Zn",
"density": 8.035984971062078,
"density_atomic": 0.06928210675776617,
"volume": 404.1447541123068,
"volume_molar": 8.692202130999645,
"formula_full": "Nb12 Zn12 N4",
"formula_reduced": "Nb3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -185.21717619,
"energy_per_atom": -6.6148991496428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.77317619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.633000Z",
"spacegroup": 227
},
{
"id": "mp-1205037",
"created_at": "2022-09-04T14:47:04.106286Z",
"structure_string": "Dy22 In12 Si8\n1.0\n-5.749137 5.749137 8.092250\n5.749137 -5.749137 8.092250\n5.749137 5.749137 -8.092250\nDy In Si\n22 12 8\ndirect\n0.684225 0.934142 0.249917 Dy\n0.684225 0.434308 0.750083 Dy\n0.934142 0.684225 0.249917 Dy\n0.434308 0.684225 0.750083 Dy\n0.315775 0.065858 0.750083 Dy\n0.315775 0.565692 0.249917 Dy\n0.065858 0.315775 0.750083 Dy\n0.565692 0.315775 0.249917 Dy\n0.898792 0.246399 0.347607 Dy\n0.898792 0.551184 0.652393 Dy\n0.246399 0.898792 0.347607 Dy\n0.551184 0.898792 0.652393 Dy\n0.101208 0.753601 0.652393 Dy\n0.101208 0.448816 0.347607 Dy\n0.753601 0.101208 0.652393 Dy\n0.448816 0.101208 0.347607 Dy\n0.332363 0.332363 0.664725 Dy\n0.667637 0.667637 0.335275 Dy\n0.332363 0.667637 0.000000 Dy\n0.667637 0.332363 0.000000 Dy\n0.831360 0.831360 0.000000 Dy\n0.168640 0.168640 0.000000 Dy\n0.034499 0.034499 0.411224 In\n0.623276 0.623276 0.588776 In\n0.034499 0.623276 0.000000 In\n0.623276 0.034499 0.000000 In\n0.965501 0.965501 0.588776 In\n0.376724 0.376724 0.411224 In\n0.965501 0.376724 0.000000 In\n0.376724 0.965501 0.000000 In\n0.129185 0.129185 0.258371 In\n0.870815 0.870815 0.741629 In\n0.129185 0.870815 0.000000 In\n0.870815 0.129185 0.000000 In\n0.153105 0.500000 0.653105 Si\n0.846895 0.500000 0.346895 Si\n0.500000 0.846895 0.346895 Si\n0.500000 0.153105 0.653105 Si\n0.615534 0.615534 0.000000 Si\n0.384466 0.384466 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Dy",
"In",
"Si"
],
"chemical_system": "Dy-In-Si",
"density": 8.035901535887291,
"density_atomic": 0.0392567816199355,
"volume": 1069.8788404669278,
"volume_molar": 15.340383270089104,
"formula_full": "Dy22 In12 Si8",
"formula_reduced": "Dy11(In3Si2)2",
"formula_anonymous": "A4B6C11",
"energy": -202.29449595999995,
"energy_per_atom": -4.816535618095237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.86249596,
"band_gap": 0.0196000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.663000Z",
"spacegroup": 139
}
]
}