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{
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{
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{
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{
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"structure_string": "Tb4 Yb2 S8\n1.0\n-4.181780 4.181780 4.174034\n4.181780 -4.181780 4.174034\n4.181780 4.181780 -4.174034\nTb Yb S\n4 2 8\ndirect\n0.125000 0.502761 0.877761 Tb\n0.497239 0.375000 0.622239 Tb\n0.625000 0.247239 0.122239 Tb\n0.752761 0.875000 0.377761 Tb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Yb\n0.871275 0.620576 0.104242 S\n0.870576 0.621275 0.604242 S\n0.378725 0.982967 0.249301 S\n0.017033 0.266334 0.395758 S\n0.232967 0.128725 0.749301 S\n0.516334 0.767033 0.895758 S\n0.379424 0.483666 0.250699 S\n0.733666 0.129424 0.750699 S\n",
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{
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"structure_string": "Na4 La4 Ga16 S32\n1.0\n0.000000 10.249384 10.305937\n6.137089 0.000000 10.305937\n6.137089 10.249384 0.000000\nNa La Ga S\n4 4 16 32\ndirect\n0.496051 0.496051 0.003949 Na\n0.003949 0.003949 0.496051 Na\n0.753949 0.753949 0.246051 Na\n0.246051 0.246051 0.753949 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 La\n0.487438 0.758102 0.740940 Ga\n0.758102 0.487438 0.013520 Ga\n0.740940 0.013520 0.487438 Ga\n0.013520 0.740940 0.758102 Ga\n0.762562 0.491898 0.509060 Ga\n0.491898 0.762562 0.236480 Ga\n0.509060 0.236480 0.762562 Ga\n0.236480 0.509060 0.491898 Ga\n0.985483 0.265470 0.654627 Ga\n0.265470 0.985483 0.094420 Ga\n0.654627 0.094420 0.985483 Ga\n0.094420 0.654627 0.265470 Ga\n0.264517 0.984530 0.595373 Ga\n0.984530 0.264517 0.155580 Ga\n0.595373 0.155580 0.264517 Ga\n0.155580 0.595373 0.984530 Ga\n0.466891 0.276448 0.969961 S\n0.276448 0.466891 0.286701 S\n0.969961 0.286701 0.466891 S\n0.286701 0.969961 0.276448 S\n0.783109 0.973552 0.280039 S\n0.973552 0.783109 0.963299 S\n0.280039 0.963299 0.783109 S\n0.963299 0.280039 0.973552 S\n0.471018 0.777912 0.941630 S\n0.777912 0.471018 0.809440 S\n0.941630 0.809440 0.471018 S\n0.809440 0.941630 0.777912 S\n0.778982 0.472088 0.308370 S\n0.472088 0.778982 0.440560 S\n0.308370 0.440560 0.778982 S\n0.440560 0.308370 0.472088 S\n0.033799 0.548041 0.711273 S\n0.548041 0.033799 0.706888 S\n0.711273 0.706888 0.033799 S\n0.706888 0.711273 0.548041 S\n0.216201 0.701959 0.538727 S\n0.701959 0.216201 0.543112 S\n0.538727 0.543112 0.216201 S\n0.543112 0.538727 0.701959 S\n0.204213 0.714567 0.042148 S\n0.714567 0.204213 0.039072 S\n0.042148 0.039072 0.204213 S\n0.039072 0.042148 0.714567 S\n0.045787 0.535433 0.207852 S\n0.535433 0.045787 0.210928 S\n0.207852 0.210928 0.045787 S\n0.210928 0.207852 0.535433 S\n",
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{
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{
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"formula_full": "Na2 Mg2 As1",
"formula_reduced": "Na2Mg2As",
"formula_anonymous": "AB2C2",
"energy": -5.679506720000001,
"energy_per_atom": -1.135901344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.679506720000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7793885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.133000Z",
"spacegroup": 123
},
{
"id": "mp-1104401",
"created_at": "2022-09-04T14:42:40.165999Z",
"structure_string": "Pt2 N4 Cl8\n1.0\n4.897781 0.000000 0.000000\n0.000000 4.897781 0.000000\n0.000000 0.000000 12.600888\nPt N Cl\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.287367 0.712633 0.000000 N\n0.712633 0.287367 0.000000 N\n0.212633 0.212633 0.500000 N\n0.787367 0.787367 0.500000 N\n0.258447 0.741553 0.370213 Cl\n0.741553 0.258447 0.370213 Cl\n0.241553 0.241553 0.870213 Cl\n0.758447 0.758447 0.870213 Cl\n0.741553 0.258447 0.629787 Cl\n0.258447 0.741553 0.629787 Cl\n0.758447 0.758447 0.129787 Cl\n0.241553 0.241553 0.129787 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pt",
"density": 4.009260435463646,
"density_atomic": 0.04631569229497327,
"volume": 302.2733614956555,
"volume_molar": 13.002376649465726,
"formula_full": "Pt2 N4 Cl8",
"formula_reduced": "Pt(NCl2)2",
"formula_anonymous": "AB2C4",
"energy": -50.68670856,
"energy_per_atom": -3.6204791828571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.77470856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.191000Z",
"spacegroup": 136
}
]
}