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{
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{
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{
"id": "mp-758452",
"created_at": "2022-09-04T14:41:21.223645Z",
"structure_string": "V4 Co2 O8\n1.0\n-3.027491 2.990820 4.255681\n3.031114 -3.015257 4.275478\n3.036170 3.055424 -4.273035\nV Co O\n4 2 8\ndirect\n0.999988 0.499996 0.499994 V\n0.500007 0.000028 0.000021 V\n0.500010 0.499991 0.499983 V\n0.500007 0.499992 0.000019 V\n0.872937 0.124325 0.748661 Co\n0.127058 0.875673 0.251336 Co\n0.736788 0.257465 0.015020 O\n0.742976 0.261005 0.481879 O\n0.283091 0.261950 0.023863 O\n0.743038 0.720873 0.481829 O\n0.256962 0.279123 0.518167 O\n0.716907 0.738050 0.976137 O\n0.257023 0.738994 0.518116 O\n0.263207 0.742533 0.984977 O\n",
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{
"id": "mp-1207772",
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"structure_string": "Yb8 Ni2\n1.0\n0.000000 5.576265 5.576265\n5.576265 0.000000 5.576265\n5.576265 5.576265 0.000000\nYb Ni\n8 2\ndirect\n0.379165 0.379165 0.379165 Yb\n0.379165 0.379165 0.862505 Yb\n0.379165 0.862505 0.379165 Yb\n0.870835 0.870835 0.387495 Yb\n0.870835 0.870835 0.870835 Yb\n0.862505 0.379165 0.379165 Yb\n0.870835 0.387495 0.870835 Yb\n0.387495 0.870835 0.870835 Yb\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
"id": "mp-2337",
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"structure_string": "Hf2 Co4\n1.0\n0.000000 3.439957 3.439957\n3.439957 0.000000 3.439957\n3.439957 3.439957 0.000000\nHf Co\n2 4\ndirect\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Hf\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n",
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{
"id": "mp-646297",
"created_at": "2022-09-04T14:41:22.090205Z",
"structure_string": "Hg8 Pb4 N12 O38\n1.0\n0.000000 7.936573 7.936573\n7.936573 0.000000 7.936573\n7.936573 7.936573 0.000000\nHg Pb N O\n8 4 12 38\ndirect\n0.171139 0.486582 0.171139 Hg\n0.171139 0.171139 0.171139 Hg\n0.078861 0.078861 0.763418 Hg\n0.763418 0.078861 0.078861 Hg\n0.078861 0.763418 0.078861 Hg\n0.171139 0.171139 0.486582 Hg\n0.078861 0.078861 0.078861 Hg\n0.486582 0.171139 0.171139 Hg\n0.625000 0.125000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.625000 0.625000 0.625000 Pb\n0.259572 0.259572 0.740428 N\n0.990428 0.990428 0.509572 N\n0.509572 0.990428 0.509572 N\n0.990428 0.509572 0.990428 N\n0.509572 0.509572 0.990428 N\n0.259572 0.740428 0.740428 N\n0.509572 0.990428 0.990428 N\n0.740428 0.740428 0.259572 N\n0.740428 0.259572 0.740428 N\n0.990428 0.509572 0.509572 N\n0.740428 0.259572 0.259572 N\n0.259572 0.740428 0.259572 N\n0.121891 0.779966 0.318177 O\n0.121891 0.779966 0.779966 O\n0.659786 0.340214 0.340214 O\n0.470034 0.931823 0.128109 O\n0.779966 0.779966 0.318177 O\n0.779966 0.121891 0.779966 O\n0.931823 0.128109 0.470034 O\n0.470034 0.128109 0.470034 O\n0.590214 0.909786 0.590214 O\n0.340214 0.659786 0.340214 O\n0.340214 0.340214 0.659786 O\n0.470034 0.470034 0.931823 O\n0.318177 0.779966 0.779966 O\n0.340214 0.659786 0.659786 O\n0.659786 0.340214 0.659786 O\n0.470034 0.931823 0.470034 O\n0.779966 0.318177 0.121891 O\n0.909786 0.590214 0.590214 O\n0.128109 0.470034 0.470034 O\n0.121891 0.318177 0.779966 O\n0.931823 0.470034 0.128109 O\n0.470034 0.470034 0.128109 O\n0.128109 0.931823 0.470034 O\n0.128109 0.470034 0.931823 O\n0.590214 0.590214 0.909786 O\n0.590214 0.909786 0.909786 O\n0.250000 0.250000 0.250000 O\n0.659786 0.659786 0.340214 O\n0.909786 0.590214 0.909786 O\n0.931823 0.470034 0.470034 O\n0.470034 0.128109 0.931823 O\n0.318177 0.779966 0.121891 O\n0.000000 0.000000 0.000000 O\n0.779966 0.318177 0.779966 O\n0.318177 0.121891 0.779966 O\n0.779966 0.121891 0.318177 O\n0.779966 0.779966 0.121891 O\n0.909786 0.909786 0.590214 O\n",
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{
"id": "mp-1046867",
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"structure_string": "Mg2 Sn4 O8\n1.0\n0.000000 4.659509 4.659509\n4.659509 0.000000 4.659509\n4.659509 4.659509 0.000000\nMg Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.887386 0.370871 0.370871 O\n0.370871 0.370871 0.887386 O\n0.370871 0.370871 0.370871 O\n0.362614 0.879129 0.879129 O\n0.879129 0.362614 0.879129 O\n0.879129 0.879129 0.362614 O\n0.370871 0.887386 0.370871 O\n0.879129 0.879129 0.879129 O\n",
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{
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"structure_string": "Zr2 Ti4 H8\n1.0\n0.000000 4.076171 4.076171\n4.076171 0.000000 4.076171\n4.076171 4.076171 0.000000\nZr Ti H\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.355611 0.355611 0.933167 H\n0.355611 0.933167 0.355611 H\n0.933167 0.355611 0.355611 H\n0.355611 0.355611 0.355611 H\n0.894389 0.894389 0.316833 H\n0.894389 0.316833 0.894389 H\n0.316833 0.894389 0.894389 H\n0.894389 0.894389 0.894389 H\n",
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{
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{
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"id": "mp-18633",
"created_at": "2022-09-04T14:41:23.485526Z",
"structure_string": "K16 Sn2 Sb8\n1.0\n0.000000 8.251711 8.251711\n8.251711 0.000000 8.251711\n8.251711 8.251711 0.000000\nK Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.022502 0.022502 0.477498 K\n0.772502 0.227498 0.227498 K\n0.227498 0.772502 0.772502 K\n0.772502 0.772502 0.227498 K\n0.772502 0.227498 0.772502 K\n0.227498 0.772502 0.227498 K\n0.477498 0.022502 0.477498 K\n0.477498 0.022502 0.022502 K\n0.022502 0.477498 0.477498 K\n0.022502 0.477498 0.022502 K\n0.227498 0.227498 0.772502 K\n0.477498 0.477498 0.022502 K\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n0.396902 0.809294 0.396902 Sb\n0.853098 0.853098 0.440706 Sb\n0.440706 0.853098 0.853098 Sb\n0.853098 0.853098 0.853098 Sb\n0.809294 0.396902 0.396902 Sb\n0.396902 0.396902 0.396902 Sb\n0.396902 0.396902 0.809294 Sb\n0.853098 0.440706 0.853098 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
"K",
"Sn",
"Sb"
],
"chemical_system": "K-Sb-Sn",
"density": 2.714647481589184,
"density_atomic": 0.023137227909124577,
"volume": 1123.7301245473075,
"volume_molar": 26.02792687029314,
"formula_full": "K16 Sn2 Sb8",
"formula_reduced": "K8SnSb4",
"formula_anonymous": "AB4C8",
"energy": -71.78096604,
"energy_per_atom": -2.760806386153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.24496604,
"band_gap": 0.8125999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0277884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.701000Z",
"spacegroup": 227
}
]
}