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{
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{
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{
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{
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"structure_string": "Li9 Sb9 P12 O48\n1.0\n9.203368 0.000000 0.000000\n-0.118388 9.257059 0.000000\n-0.152664 -1.011575 13.076427\nLi Sb P O\n9 9 12 48\ndirect\n0.114603 0.774365 0.154928 Li\n0.880852 0.892457 0.518709 Li\n0.383821 0.250567 0.147047 Li\n0.382948 0.596761 0.481145 Li\n0.386779 0.950885 0.820925 Li\n0.621413 0.076296 0.182954 Li\n0.612769 0.418290 0.521284 Li\n0.121707 0.414772 0.813289 Li\n0.887023 0.244820 0.851900 Li\n0.460519 0.670608 0.145058 Sb\n0.851025 0.557745 0.204225 Sb\n0.017678 0.160002 0.170234 Sb\n0.992533 0.513041 0.497916 Sb\n0.038400 0.841413 0.815361 Sb\n0.642929 0.707644 0.865301 Sb\n0.144564 0.109938 0.459277 Sb\n0.533598 0.005135 0.517849 Sb\n0.494314 0.316562 0.832096 Sb\n0.815264 0.857444 0.068530 P\n0.321836 0.966650 0.267802 P\n0.718030 0.330078 0.051602 P\n0.679919 0.704130 0.397801 P\n0.213102 0.492265 0.269349 P\n0.192088 0.821312 0.603601 P\n0.795582 0.176914 0.398478 P\n0.798515 0.492244 0.716583 P\n0.288190 0.339215 0.611324 P\n0.293335 0.667358 0.938032 P\n0.691224 0.011804 0.735455 P\n0.189450 0.140810 0.940049 P\n0.915681 0.991010 0.073087 O\n0.661652 0.883394 0.104081 O\n0.159782 0.963996 0.234522 O\n0.267833 0.718380 0.054182 O\n0.899088 0.741543 0.130356 O\n0.327537 0.003678 0.388575 O\n0.375749 0.805662 0.255428 O\n0.707292 0.501766 0.080634 O\n0.626147 0.865352 0.413254 O\n0.671335 0.669065 0.276846 O\n0.102691 0.590251 0.217217 O\n0.102930 0.932436 0.539876 O\n0.710163 0.950084 0.621307 O\n0.363684 0.500283 0.208491 O\n0.841908 0.706327 0.431407 O\n0.877600 0.303584 0.092136 O\n0.337714 0.785315 0.557363 O\n0.598474 0.251184 0.104309 O\n0.233604 0.539874 0.382192 O\n0.188793 0.175106 0.059670 O\n0.212251 0.893205 0.717198 O\n0.586569 0.598232 0.450524 O\n0.170079 0.329979 0.252319 O\n0.606607 0.893101 0.795064 O\n0.082296 0.694186 0.612559 O\n0.139522 0.976151 0.921576 O\n0.861639 0.333085 0.410785 O\n0.799595 0.659944 0.754463 O\n0.417036 0.070607 0.215068 O\n0.818978 0.482912 0.597746 O\n0.768675 0.128739 0.286502 O\n0.402693 0.422000 0.557717 O\n0.397742 0.776947 0.892760 O\n0.817449 0.797393 0.951572 O\n0.126447 0.375922 0.584187 O\n0.142601 0.666926 0.878375 O\n0.646879 0.181068 0.461953 O\n0.639169 0.440975 0.732854 O\n0.897156 0.070871 0.451939 O\n0.914708 0.413694 0.771400 O\n0.305411 0.356058 0.730059 O\n0.294333 0.170629 0.577298 O\n0.353959 0.513988 0.931927 O\n0.574823 0.133874 0.733381 O\n0.713515 0.302496 0.934243 O\n0.091012 0.241127 0.886751 O\n0.835915 0.053995 0.784900 O\n0.349277 0.142083 0.901842 O\n",
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"elements": [
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"P",
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],
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"density": 3.4251820469982137,
"density_atomic": 0.07001412885435401,
"volume": 1114.0608513784196,
"volume_molar": 8.601322131033696,
"formula_full": "Li9 Sb9 P12 O48",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -546.81068762,
"energy_per_atom": -7.010393431025641,
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"energy_uncorrected": -513.83468762,
"band_gap": 3.0512,
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"updated_at": "2021-11-28T01:34:48.181000Z",
"spacegroup": 1
},
{
"id": "mp-1208793",
"created_at": "2022-09-04T14:40:05.836025Z",
"structure_string": "Sm1 Mg5 Sb4\n1.0\n2.335799 -4.045722 0.000000\n2.335799 4.045722 0.000000\n0.000000 0.000000 14.608174\nSm Mg Sb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.328073 Mg\n0.666667 0.333333 0.671927 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.808695 Mg\n0.666667 0.333333 0.191305 Mg\n0.333333 0.666667 0.124188 Sb\n0.666667 0.333333 0.875812 Sb\n0.333333 0.666667 0.610021 Sb\n0.666667 0.333333 0.389979 Sb\n",
"nsites": 10,
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"volume": 276.0942958269715,
"volume_molar": 16.626787125031033,
"formula_full": "Sm1 Mg5 Sb4",
"formula_reduced": "SmMg5Sb4",
"formula_anonymous": "AB4C5",
"energy": -35.01928573,
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"updated_at": "2021-11-28T01:34:45.465000Z",
"spacegroup": 164
},
{
"id": "mp-1214484",
"created_at": "2022-09-04T14:40:05.841231Z",
"structure_string": "Ba6 Tm2 Ru4 O18\n1.0\n2.965538 -5.136463 0.000000\n2.965538 5.136463 0.000000\n0.000000 0.000000 14.549956\nBa Tm Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.092910 Ba\n0.666667 0.333333 0.907090 Ba\n0.666667 0.333333 0.592910 Ba\n0.333333 0.666667 0.407090 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.663450 Ru\n0.666667 0.333333 0.336550 Ru\n0.666667 0.333333 0.163450 Ru\n0.333333 0.666667 0.836550 Ru\n0.510309 0.020618 0.250000 O\n0.489691 0.979382 0.750000 O\n0.979382 0.489691 0.250000 O\n0.020618 0.510309 0.750000 O\n0.510309 0.489691 0.250000 O\n0.489691 0.510309 0.750000 O\n0.174629 0.349258 0.587026 O\n0.825371 0.650742 0.412974 O\n0.650742 0.825371 0.587026 O\n0.825371 0.650742 0.087026 O\n0.349258 0.174629 0.412974 O\n0.174629 0.349258 0.912974 O\n0.174629 0.825371 0.587026 O\n0.349258 0.174629 0.087026 O\n0.825371 0.174629 0.412974 O\n0.650742 0.825371 0.912974 O\n0.825371 0.174629 0.087026 O\n0.174629 0.825371 0.912974 O\n",
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}
]
}