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{
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{
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{
"id": "mp-1035054",
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"structure_string": "Rb1 La1 Mg14 O16\n1.0\n8.831520 -0.000000 0.000000\n-0.000000 8.831520 0.000000\n-0.000000 -0.000000 4.572280\nRb La Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 Rb\n-0.000000 0.000000 0.000000 La\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.268583 0.500000 Mg\n-0.000000 0.731417 0.500000 Mg\n0.500000 0.249056 0.500000 Mg\n0.500000 0.750944 0.500000 Mg\n0.268583 0.000000 0.500000 Mg\n0.249056 0.500000 0.500000 Mg\n0.731417 0.000000 0.500000 Mg\n0.750944 0.500000 0.500000 Mg\n0.258906 0.258906 -0.000000 Mg\n0.258906 0.741094 0.000000 Mg\n0.741094 0.258906 -0.000000 Mg\n0.741094 0.741094 0.000000 Mg\n0.264273 0.000000 -0.000000 O\n0.221362 0.500000 0.000000 O\n0.735727 0.000000 0.000000 O\n0.778638 0.500000 -0.000000 O\n0.248389 0.248389 0.500000 O\n0.248389 0.751611 0.500000 O\n0.751611 0.248389 0.500000 O\n0.751611 0.751611 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.264273 -0.000000 O\n-0.000000 0.735727 0.000000 O\n0.500000 0.221362 0.000000 O\n0.500000 0.778638 -0.000000 O\n",
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{
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"structure_string": "Li12 Au4 O12\n1.0\n9.257435 0.000000 0.000000\n0.000000 9.257435 0.000000\n0.000000 0.000000 3.641073\nLi Au O\n12 4 12\ndirect\n0.141487 0.592438 0.000000 Li\n0.092438 0.358513 0.500000 Li\n0.907562 0.641487 0.500000 Li\n0.858513 0.407562 0.000000 Li\n0.358513 0.092438 0.500000 Li\n0.641487 0.907562 0.500000 Li\n0.592438 0.141487 0.000000 Li\n0.407562 0.858513 0.000000 Li\n0.166545 0.166545 0.000000 Li\n0.666545 0.333455 0.500000 Li\n0.333455 0.666545 0.500000 Li\n0.833455 0.833455 0.000000 Li\n0.618178 0.618178 0.000000 Au\n0.881822 0.118178 0.500000 Au\n0.381822 0.381822 0.000000 Au\n0.118178 0.881822 0.500000 Au\n0.106785 0.106785 0.500000 O\n0.893215 0.893215 0.500000 O\n0.393215 0.606785 0.000000 O\n0.606785 0.393215 0.000000 O\n0.380942 0.163344 0.000000 O\n0.663344 0.119058 0.500000 O\n0.336656 0.880942 0.500000 O\n0.619058 0.836656 0.000000 O\n0.119058 0.663344 0.500000 O\n0.880942 0.336656 0.500000 O\n0.163344 0.380942 0.000000 O\n0.836656 0.619058 0.000000 O\n",
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},
{
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"structure_string": "Al2 V4 O8\n1.0\n5.335967 3.808156 0.000000\n-5.335967 3.808156 0.000000\n0.000000 3.795998 3.839017\nAl V O\n2 4 8\ndirect\n0.121505 0.878495 0.250000 Al\n0.878495 0.121505 0.750000 Al\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.909044 0.715179 0.723415 O\n0.284821 0.090956 0.776585 O\n0.090956 0.284821 0.276585 O\n0.715179 0.909044 0.223415 O\n0.132151 0.436003 0.655434 O\n0.563997 0.867849 0.844566 O\n0.436003 0.132151 0.155434 O\n0.867849 0.563997 0.344566 O\n",
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{
"id": "mp-552588",
"created_at": "2022-09-04T14:47:14.421005Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.877629 -2.634719 0.000000\n4.877629 2.634719 0.000000\n3.454449 0.000000 4.335872\nLi Nb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.129630 0.370370 0.750000 O\n0.370370 0.750000 0.129630 O\n0.870370 0.629630 0.250000 O\n0.250000 0.870370 0.629630 O\n0.629630 0.250000 0.870370 O\n0.750000 0.129630 0.370370 O\n",
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{
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{
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{
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C\n0.748692 0.531029 0.390316 C\n0.751308 0.031029 0.609684 C\n0.865634 0.430101 0.976964 C\n0.634366 0.930101 0.023036 C\n0.365634 0.569899 0.523036 C\n0.134366 0.069899 0.476964 C\n0.134366 0.569899 0.023036 C\n0.365634 0.069899 0.976964 C\n0.634366 0.430101 0.476964 C\n0.865634 0.930101 0.523036 C\n0.617953 0.437091 0.070155 C\n0.882047 0.937091 0.929845 C\n0.117953 0.562909 0.429845 C\n0.382047 0.062909 0.570155 C\n0.382047 0.562909 0.929845 C\n0.117953 0.062909 0.070155 C\n0.882047 0.437091 0.570155 C\n0.617953 0.937091 0.429845 C\n0.503648 0.305790 0.049557 C\n0.996352 0.805790 0.950443 C\n0.003648 0.694210 0.450443 C\n0.496352 0.194210 0.549557 C\n0.496352 0.694210 0.950443 C\n0.003648 0.194210 0.049557 C\n0.996352 0.305790 0.549557 C\n0.503648 0.805790 0.450443 C\n0.687865 0.284984 0.099717 C\n0.812135 0.784984 0.900283 C\n0.187865 0.715016 0.400283 C\n0.312135 0.215016 0.599717 C\n0.312135 0.715016 0.900283 C\n0.187865 0.215016 0.099717 C\n0.812135 0.284984 0.599717 C\n0.687865 0.784984 0.400283 C\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Cr",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
}
]
}