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"structure_string": "Rb4 Nd8 Br20\n1.0\n7.643947 0.000000 0.000000\n0.000000 9.399973 0.000000\n0.000000 0.077953 14.158097\nRb Nd Br\n4 8 20\ndirect\n0.070203 0.500350 0.336511 Rb\n0.929797 0.499650 0.663489 Rb\n0.570203 0.499650 0.163489 Rb\n0.429797 0.500350 0.836511 Rb\n0.102830 0.993298 0.341260 Nd\n0.897170 0.006702 0.658740 Nd\n0.602830 0.006702 0.158740 Nd\n0.397170 0.993298 0.841260 Nd\n0.033194 0.198508 0.998461 Nd\n0.966806 0.801492 0.001539 Nd\n0.533194 0.801492 0.501539 Nd\n0.466806 0.198508 0.498461 Nd\n0.170557 0.527452 0.077764 Br\n0.829443 0.472548 0.922236 Br\n0.670557 0.472548 0.422236 Br\n0.329443 0.527452 0.577764 Br\n0.862085 0.236652 0.188863 Br\n0.137915 0.763348 0.811137 Br\n0.362085 0.763348 0.311137 Br\n0.637915 0.236652 0.688863 Br\n0.344903 0.230293 0.290861 Br\n0.655097 0.769707 0.709139 Br\n0.844903 0.769707 0.209139 Br\n0.155097 0.230293 0.790861 Br\n0.450643 0.205562 0.998858 Br\n0.549357 0.794438 0.001142 Br\n0.950643 0.794438 0.501142 Br\n0.049357 0.205562 0.498858 Br\n0.693191 0.024443 0.369373 Br\n0.306809 0.975557 0.630627 Br\n0.193191 0.975557 0.130627 Br\n0.806809 0.024443 0.869373 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Nd",
"Br"
],
"chemical_system": "Br-Nd-Rb",
"density": 5.0501516122019545,
"density_atomic": 0.03145580627868382,
"volume": 1017.3002629942109,
"volume_molar": 19.14476680917549,
"formula_full": "Rb4 Nd8 Br20",
"formula_reduced": "RbNd2Br5",
"formula_anonymous": "AB2C5",
"energy": -138.12280017,
"energy_per_atom": -4.3163375053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.44280017,
"band_gap": 0.3368000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.117000Z",
"spacegroup": 14
},
{
"id": "mp-18894",
"created_at": "2022-09-04T14:39:17.172934Z",
"structure_string": "Ca2 Co2 Si4 O12\n1.0\n5.214361 0.009513 1.056699\n1.240136 6.568557 0.620054\n0.017308 0.005516 6.713272\nCa Co Si O\n2 2 4 12\ndirect\n0.750000 0.296555 0.703445 Ca\n0.250001 0.703439 0.296561 Ca\n0.250000 0.093845 0.906156 Co\n0.749999 0.906158 0.093841 Co\n0.268871 0.194614 0.379583 Si\n0.231129 0.620416 0.805386 Si\n0.768868 0.379583 0.194616 Si\n0.731132 0.805384 0.620418 Si\n0.504543 0.331539 0.368417 O\n0.995456 0.631583 0.668461 O\n0.495460 0.668457 0.631581 O\n0.004540 0.368419 0.331542 O\n0.176869 0.113809 0.610538 O\n0.323131 0.389462 0.886191 O\n0.823133 0.886191 0.389463 O\n0.676867 0.610537 0.113809 O\n0.853647 0.206082 0.028451 O\n0.646354 0.971548 0.793917 O\n0.353652 0.028455 0.206078 O\n0.146348 0.793922 0.971546 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.6312230303477366,
"density_atomic": 0.08706050858857955,
"volume": 229.72528330283112,
"volume_molar": 6.917189960902634,
"formula_full": "Ca2 Co2 Si4 O12",
"formula_reduced": "CaCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -158.34680376,
"energy_per_atom": -7.917340188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.82680376,
"band_gap": 1.1736,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.162000Z",
"spacegroup": 15
},
{
"id": "mp-1226474",
"created_at": "2022-09-04T14:39:17.187834Z",
"structure_string": "Ce1 Pd2 Pt1\n1.0\n4.164910 0.000000 0.000000\n0.000000 4.164910 0.000000\n0.000000 0.000000 4.176425\nCe Pd Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Pd",
"Pt"
],
"chemical_system": "Ce-Pd-Pt",
"density": 12.56161348079697,
"density_atomic": 0.05521334543479686,
"volume": 72.44625313863155,
"volume_molar": 10.907038348385774,
"formula_full": "Ce1 Pd2 Pt1",
"formula_reduced": "CePd2Pt",
"formula_anonymous": "ABC2",
"energy": -25.9424037,
"energy_per_atom": -6.485600925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.9424037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.956000Z",
"spacegroup": 123
}
]
}