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{
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{
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{
"id": "mp-676073",
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{
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"structure_string": "Cr2 Co1 Se3 S1\n1.0\n0.000000 3.634641 0.000000\n-0.028847 0.000000 6.258412\n5.475092 1.817321 -3.081413\nCr Co Se S\n2 1 3 1\ndirect\n0.257764 0.716713 0.484471 Cr\n0.733877 0.295081 0.532246 Cr\n0.002440 0.987167 0.995121 Co\n0.887362 0.439753 0.225277 Se\n0.370263 0.970308 0.259474 Se\n0.626254 0.031148 0.747492 Se\n0.122040 0.559830 0.755920 S\n",
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{
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"structure_string": "Cr2 Co1 Ni3 P6 O24\n1.0\n7.154967 -4.295684 0.000000\n7.154967 4.295684 0.000000\n4.575934 0.000000 6.979060\nCr Co Ni P O\n2 1 3 6 24\ndirect\n0.000551 0.000551 0.000551 Cr\n0.500274 0.500274 0.500274 Cr\n0.860284 0.860284 0.860284 Co\n0.357749 0.357749 0.357749 Ni\n0.141983 0.141983 0.141983 Ni\n0.641816 0.641816 0.641816 Ni\n0.458728 0.750214 0.044872 P\n0.750214 0.044872 0.458728 P\n0.044872 0.458728 0.750214 P\n0.950415 0.547096 0.248060 P\n0.248060 0.950415 0.547096 P\n0.547096 0.248060 0.950415 P\n0.666885 0.897823 0.498421 O\n0.897823 0.498421 0.666885 O\n0.498421 0.666885 0.897823 O\n0.253739 0.904409 0.054510 O\n0.615861 0.824673 0.002339 O\n0.439639 0.602697 0.252082 O\n0.904409 0.054510 0.253739 O\n0.602697 0.252082 0.439639 O\n0.990831 0.396071 0.171439 O\n0.252082 0.439639 0.602697 O\n0.937204 0.754750 0.087349 O\n0.171439 0.990831 0.396071 O\n0.824673 0.002339 0.615861 O\n0.054510 0.253739 0.904409 O\n0.744507 0.567861 0.397712 O\n0.002339 0.615861 0.824673 O\n0.397712 0.744507 0.567861 O\n0.087349 0.937204 0.754750 O\n0.567861 0.397712 0.744507 O\n0.396071 0.171439 0.990831 O\n0.754750 0.087349 0.937204 O\n0.513796 0.322016 0.101320 O\n0.101320 0.513796 0.322016 O\n0.322016 0.101320 0.513796 O\n",
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"formula_full": "Cr2 Co1 Ni3 P6 O24",
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{
"id": "mp-1182153",
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"structure_string": "Cr2 Cl6 O12\n1.0\n8.189131 4.525634 0.000000\n-8.189131 4.525634 0.000000\n0.000000 3.980591 7.204088\nCr Cl O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.686565 0.487417 0.291414 Cl\n0.191417 0.808583 0.750000 Cl\n0.512583 0.313435 0.208586 Cl\n0.313435 0.512583 0.708586 Cl\n0.808583 0.191417 0.250000 Cl\n0.487417 0.686565 0.791414 Cl\n0.100765 0.239708 0.281838 O\n0.084196 0.218918 0.561360 O\n0.340892 0.147103 0.880797 O\n0.899235 0.760292 0.718162 O\n0.915804 0.781082 0.438640 O\n0.659108 0.852897 0.119203 O\n0.218918 0.084196 0.061360 O\n0.147103 0.340892 0.380797 O\n0.239708 0.100765 0.781838 O\n0.781082 0.915804 0.938640 O\n0.852897 0.659108 0.619203 O\n0.760292 0.899235 0.218162 O\n",
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{
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"structure_string": "Cr2 Cl6 O12\n1.0\n3.421066 6.224313 0.000000\n-3.421066 6.224313 0.000000\n0.000000 1.177974 8.213645\nCr Cl O\n2 6 12\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.084787 0.915213 0.750000 Cl\n0.915213 0.084787 0.250000 Cl\n0.312046 0.287393 0.677714 Cl\n0.712607 0.687954 0.822286 Cl\n0.687954 0.712607 0.322286 Cl\n0.287393 0.312046 0.177714 Cl\n0.134335 0.629241 0.416947 O\n0.370759 0.865665 0.083053 O\n0.865665 0.370759 0.583053 O\n0.629241 0.134335 0.916947 O\n0.836137 0.747215 0.658409 O\n0.252785 0.163863 0.841591 O\n0.163863 0.252785 0.341591 O\n0.747215 0.836137 0.158409 O\n0.238628 0.846889 0.605241 O\n0.153111 0.761372 0.894759 O\n0.761372 0.153111 0.394759 O\n0.846889 0.238628 0.105241 O\n",
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{
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{
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{
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{
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"structure_string": "Cr2 Cl4 O8\n1.0\n6.950384 0.000000 0.000000\n0.000000 4.225087 0.000000\n0.000000 1.662955 8.315109\nCr Cl O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.747543 0.574074 0.569109 Cl\n0.247543 0.425926 0.930891 Cl\n0.252457 0.425926 0.430891 Cl\n0.752457 0.574074 0.069109 Cl\n0.486529 0.034672 0.693060 O\n0.986529 0.965328 0.806940 O\n0.513471 0.965328 0.306940 O\n0.013471 0.034672 0.193060 O\n0.688142 0.328491 0.446169 O\n0.188142 0.671509 0.053831 O\n0.311858 0.671509 0.553831 O\n0.811858 0.328491 0.946169 O\n",
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{
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"structure_string": "Cr2 Cl4 O4\n1.0\n5.413085 0.000000 0.000000\n0.000000 6.983785 0.000000\n0.000000 2.137193 7.436441\nCr Cl O\n2 4 4\ndirect\n0.824162 0.336320 0.275060 Cr\n0.324162 0.663680 0.724940 Cr\n0.944751 0.155121 0.111856 Cl\n0.444751 0.844879 0.888144 Cl\n0.935997 0.222525 0.547532 Cl\n0.435997 0.777475 0.452468 Cl\n0.935354 0.553875 0.198551 O\n0.435354 0.446125 0.801449 O\n0.530826 0.346718 0.268146 O\n0.030826 0.653282 0.731854 O\n",
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"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O",
"density": 1.8299203631699068,
"density_atomic": 0.03557125236331031,
"volume": 281.1258905889527,
"volume_molar": 16.929796844070324,
"formula_full": "Cr2 Cl4 O4",
"formula_reduced": "Cr(ClO)2",
"formula_anonymous": "AB2C2",
"energy": -59.03340405,
"energy_per_atom": -5.903340405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.83140405,
"band_gap": 2.4182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.431000Z",
"spacegroup": 4
}
]
}