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{
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{
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"structure_string": "Er20 Pb16\n1.0\n-8.138910 0.000000 0.000000\n0.000000 0.000000 -8.195404\n0.000000 -15.572827 0.000000\nEr Pb\n20 16\ndirect\n0.377624 0.840121 0.879844 Er\n0.877624 0.659879 0.620156 Er\n0.622376 0.159879 0.379844 Er\n0.122376 0.340121 0.120156 Er\n0.622376 0.159879 0.120156 Er\n0.122376 0.340121 0.379844 Er\n0.377624 0.840121 0.620156 Er\n0.877624 0.659879 0.879844 Er\n0.534389 0.322806 0.899947 Er\n0.034389 0.177194 0.600053 Er\n0.465611 0.677194 0.399947 Er\n0.965611 0.822806 0.100053 Er\n0.465611 0.677194 0.100053 Er\n0.965611 0.822806 0.399947 Er\n0.534389 0.322806 0.600053 Er\n0.034389 0.177194 0.899947 Er\n0.208592 0.503695 0.750000 Er\n0.708592 0.996305 0.750000 Er\n0.791408 0.496305 0.250000 Er\n0.291408 0.003695 0.250000 Er\n0.280571 0.031814 0.042278 Pb\n0.780571 0.468186 0.457722 Pb\n0.719429 0.968186 0.542278 Pb\n0.219429 0.531814 0.957722 Pb\n0.719429 0.968186 0.957722 Pb\n0.219429 0.531814 0.542278 Pb\n0.280571 0.031814 0.457722 Pb\n0.780571 0.468186 0.042278 Pb\n0.571580 0.627340 0.750000 Pb\n0.071580 0.872660 0.750000 Pb\n0.428420 0.372660 0.250000 Pb\n0.928420 0.127340 0.250000 Pb\n0.345658 0.151472 0.750000 Pb\n0.845658 0.348528 0.750000 Pb\n0.654342 0.848528 0.250000 Pb\n0.154342 0.651472 0.250000 Pb\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Er-Pb",
"density": 10.647411354479983,
"density_atomic": 0.03465759547389991,
"volume": 1038.7333427995902,
"volume_molar": 17.37610667345685,
"formula_full": "Er20 Pb16",
"formula_reduced": "Er5Pb4",
"formula_anonymous": "A4B5",
"energy": -168.59129575,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.59129575,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.649000Z",
"spacegroup": 62
},
{
"id": "mp-362",
"created_at": "2022-09-04T14:39:07.598147Z",
"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
"nsites": 5,
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"elements": [
"Ni",
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],
"chemical_system": "Ni-S",
"density": 5.961738946574398,
"density_atomic": 0.074731279360852,
"volume": 66.90638836593037,
"volume_molar": 8.058393769657181,
"formula_full": "Ni3 S2",
"formula_reduced": "Ni3S2",
"formula_anonymous": "A2B3",
"energy": -28.47239639,
"energy_per_atom": -5.694479278,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46639639,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001056,
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"updated_at": "2021-11-28T01:34:26.956000Z",
"spacegroup": 155
},
{
"id": "mp-1188485",
"created_at": "2022-09-04T14:39:07.640586Z",
"structure_string": "Li4 B2 F10\n1.0\n-2.627028 2.627028 6.053195\n2.627028 -2.627028 6.053195\n2.627028 2.627028 -6.053195\nLi B F\n4 2 10\ndirect\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.375000 0.625000 0.250000 Li\n0.000000 0.000000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.250000 0.750000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.066619 0.844925 0.778307 F\n0.594925 0.316619 0.278307 F\n0.038312 0.316619 0.721693 F\n0.066619 0.288312 0.221693 F\n0.683381 0.405075 0.721693 F\n0.155075 0.933381 0.221693 F\n0.711688 0.933381 0.778307 F\n0.683381 0.961688 0.278307 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"B",
"F"
],
"chemical_system": "B-F-Li",
"density": 2.3787281709925074,
"density_atomic": 0.09575157431867433,
"volume": 167.0990802380942,
"volume_molar": 6.289338637877109,
"formula_full": "Li4 B2 F10",
"formula_reduced": "Li2BF5",
"formula_anonymous": "AB2C5",
"energy": -91.26408866,
"energy_per_atom": -5.70400554125,
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"energy_uncorrected": -86.64408866,
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"updated_at": "2021-11-28T01:34:42.067000Z",
"spacegroup": 141
}
]
}