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{
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{
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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": "Rb2 Sm2 C4 O12\n1.0\n4.841326 4.448004 0.000000\n-4.841326 4.448004 0.000000\n0.000000 2.676923 6.817979\nRb Sm C O\n2 2 4 12\ndirect\n0.885830 0.114170 0.250000 Rb\n0.114170 0.885830 0.750000 Rb\n0.404111 0.595889 0.250000 Sm\n0.595889 0.404111 0.750000 Sm\n0.603842 0.851160 0.751958 C\n0.148840 0.396158 0.748042 C\n0.396158 0.148840 0.248042 C\n0.851160 0.603842 0.251958 C\n0.048643 0.601372 0.237476 O\n0.398628 0.951357 0.262524 O\n0.951357 0.398628 0.762524 O\n0.601372 0.048643 0.737476 O\n0.784496 0.734620 0.123685 O\n0.265380 0.215504 0.376315 O\n0.215504 0.265380 0.876315 O\n0.734620 0.784496 0.623685 O\n0.702608 0.468698 0.397020 O\n0.531302 0.297392 0.102980 O\n0.297392 0.531302 0.602980 O\n0.468698 0.702608 0.897020 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sm",
"C",
"O"
],
"chemical_system": "C-O-Rb-Sm",
"density": 4.02462612143004,
"density_atomic": 0.06811062162353643,
"volume": 293.63995692984196,
"volume_molar": 8.84170576695923,
"formula_full": "Rb2 Sm2 C4 O12",
"formula_reduced": "RbSm(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -158.81753949,
"energy_per_atom": -7.9408769745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.57353949,
"band_gap": 4.1976,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.049000Z",
"spacegroup": 15
},
{
"id": "mp-1205417",
"created_at": "2022-09-04T14:42:02.835197Z",
"structure_string": "C20\n1.0\n-5.866125 5.866125 3.395937\n5.866125 -5.866125 3.395937\n5.866125 5.866125 -3.395937\nC\n20\ndirect\n0.176967 0.176967 0.353935 C\n0.823033 0.823033 0.646065 C\n0.823033 0.176967 0.000000 C\n0.176967 0.823033 0.000000 C\n0.051530 0.193492 0.245022 C\n0.948470 0.806508 0.754978 C\n0.948470 0.193492 0.141963 C\n0.051530 0.806508 0.858037 C\n0.806508 0.051530 0.858037 C\n0.193492 0.948470 0.141963 C\n0.193492 0.051530 0.245022 C\n0.806508 0.948470 0.754978 C\n0.050764 0.050764 0.457340 C\n0.593424 0.593424 0.542660 C\n0.593424 0.050764 0.000000 C\n0.050764 0.593424 0.000000 C\n0.949236 0.949236 0.542660 C\n0.406576 0.406576 0.457340 C\n0.406576 0.949236 0.000000 C\n0.949236 0.406576 0.000000 C\n",
"nsites": 20,
"nelements": 1,
"elements": [
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],
"chemical_system": "C",
"density": 0.8533460260430631,
"density_atomic": 0.0427865976803506,
"volume": 467.4360917737761,
"volume_molar": 14.07482970482979,
"formula_full": "C20",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -161.20052821,
"energy_per_atom": -8.060026410499999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -161.20052821,
"band_gap": 4.1977,
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"is_magnetic": false,
"total_magnetization": 6.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.085000Z",
"spacegroup": 139
}
]
}