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{
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{
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{
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{
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{
"id": "mp-20244",
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"structure_string": "Zr4 Pb4 S12\n1.0\n3.816626 0.000000 0.000000\n0.000000 9.225255 0.000000\n0.000000 0.000000 14.171109\nZr Pb S\n4 4 12\ndirect\n0.250000 0.165773 0.951261 Zr\n0.750000 0.834227 0.048739 Zr\n0.250000 0.665773 0.548739 Zr\n0.750000 0.334227 0.451261 Zr\n0.250000 0.522803 0.172607 Pb\n0.750000 0.477197 0.827393 Pb\n0.250000 0.022803 0.327393 Pb\n0.750000 0.977197 0.672607 Pb\n0.250000 0.009444 0.104693 S\n0.750000 0.990556 0.895307 S\n0.250000 0.509444 0.395307 S\n0.750000 0.490556 0.604693 S\n0.250000 0.169039 0.509648 S\n0.750000 0.830961 0.490352 S\n0.250000 0.669039 0.990352 S\n0.750000 0.330961 0.009648 S\n0.750000 0.227395 0.286431 S\n0.250000 0.772605 0.713569 S\n0.750000 0.727395 0.213569 S\n0.250000 0.272605 0.786431 S\n",
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{
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{
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{
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{
"id": "mp-1207583",
"created_at": "2022-09-04T14:40:55.820434Z",
"structure_string": "Zr1 Pd3 F6\n1.0\n-2.950998 -4.305873 0.670335\n-4.444768 5.219762 -0.505458\n0.204010 1.769548 -7.860936\nZr Pd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.839299 0.249730 0.856505 F\n0.160701 0.750270 0.143495 F\n0.997735 0.929157 0.766310 F\n0.002265 0.070843 0.233690 F\n0.611759 0.821600 0.981779 F\n0.388241 0.178400 0.018221 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Pd",
"F"
],
"chemical_system": "F-Pd-Zr",
"density": 3.3070231930872236,
"density_atomic": 0.03797203151035635,
"volume": 263.35172499982355,
"volume_molar": 15.859411573377484,
"formula_full": "Zr1 Pd3 F6",
"formula_reduced": "ZrPd3F6",
"formula_anonymous": "AB3C6",
"energy": -55.99017036,
"energy_per_atom": -5.599017036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.21817036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8803649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.832000Z",
"spacegroup": 2
}
]
}