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{
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{
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"formula_full": "Zn4 H20 N24 O10",
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{
"id": "mp-1183157",
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"structure_string": "Ac1 Th1\n1.0\n3.742236 0.000000 0.000000\n-1.871117 3.240879 0.000000\n0.000000 0.000000 6.189603\nAc Th\n1 1\ndirect\n0.666665 0.333334 0.750000 Ac\n0.333333 0.666667 0.250001 Th\n",
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{
"id": "mp-1233534",
"created_at": "2022-09-04T14:42:47.373286Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.085401 -0.522056 -0.031964\n-0.856430 10.217991 0.050712\n-0.008315 0.095758 11.218034\nMg P Br O\n1 4 12 4\ndirect\n0.500306 0.996124 0.759771 Mg\n0.375588 0.312735 0.256726 P\n0.626256 0.685372 0.764813 P\n0.926185 0.212193 0.754072 P\n0.095054 0.809079 0.242171 P\n0.768831 0.658266 0.598362 Br\n0.929439 0.968859 0.204114 Br\n0.231220 0.859802 0.415004 Br\n0.656926 0.155317 0.916618 Br\n0.199594 0.357072 0.407877 Br\n0.799431 0.624806 0.909247 Br\n0.360192 0.547319 0.763390 Br\n0.686563 0.131344 0.591125 Br\n0.159594 0.947939 0.728079 Br\n0.200029 0.344829 0.098677 Br\n0.327590 0.835637 0.110720 Br\n0.615592 0.476342 0.250580 Br\n0.594721 0.824903 0.779921 O\n0.972686 0.357653 0.740149 O\n0.432486 0.180727 0.262835 O\n0.979217 0.676179 0.239647 O\n",
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{
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"structure_string": "Sc6 Si8 Ni22\n1.0\n3.965987 -6.869290 0.000000\n3.965987 6.869290 0.000000\n0.000000 0.000000 8.323083\nSc Si Ni\n6 8 22\ndirect\n0.802341 0.604683 0.750000 Sc\n0.197659 0.802341 0.250000 Sc\n0.604683 0.802341 0.250000 Sc\n0.395317 0.197659 0.750000 Sc\n0.802341 0.197659 0.750000 Sc\n0.197659 0.395317 0.250000 Sc\n0.000000 0.000000 0.750000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.250000 Si\n0.847597 0.695195 0.092882 Ni\n0.695195 0.847597 0.907118 Ni\n0.152403 0.304805 0.907118 Ni\n0.152403 0.847597 0.907118 Ni\n0.304805 0.152403 0.407118 Ni\n0.438801 0.561199 0.750000 Ni\n0.122398 0.561199 0.750000 Ni\n0.877602 0.438801 0.250000 Ni\n0.561199 0.438801 0.250000 Ni\n0.438801 0.877602 0.750000 Ni\n0.333333 0.666667 0.003309 Ni\n0.666667 0.333333 0.503309 Ni\n0.666667 0.333333 0.996691 Ni\n0.333333 0.666667 0.496691 Ni\n0.847597 0.152403 0.407118 Ni\n0.847597 0.695195 0.407118 Ni\n0.152403 0.847597 0.592882 Ni\n0.695195 0.847597 0.592882 Ni\n0.304805 0.152403 0.092882 Ni\n0.847597 0.152403 0.092882 Ni\n0.152403 0.304805 0.592882 Ni\n0.561199 0.122398 0.250000 Ni\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:35:50.543000Z",
"spacegroup": 1
},
{
"id": "mp-1111478",
"created_at": "2022-09-04T14:42:47.363154Z",
"structure_string": "Na2 Ta1 Hg1 F6\n1.0\n0.000000 5.032091 5.032091\n5.032091 0.000000 5.032091\n5.032091 5.032091 0.000000\nNa Ta Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.807119 0.192881 0.192881 F\n0.192881 0.192881 0.807119 F\n0.192881 0.807119 0.807119 F\n0.192881 0.807119 0.192881 F\n0.807119 0.192881 0.807119 F\n0.807119 0.807119 0.192881 F\n",
"nsites": 10,
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"elements": [
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"Ta",
"Hg",
"F"
],
"chemical_system": "F-Hg-Na-Ta",
"density": 3.5284046843775925,
"density_atomic": 0.03923959764424644,
"volume": 254.84461106512552,
"volume_molar": 15.347101197616396,
"formula_full": "Na2 Ta1 Hg1 F6",
"formula_reduced": "Na2TaHgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.32325039,
"energy_per_atom": -5.232325039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -49.55125039000001,
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"updated_at": "2021-11-28T01:35:49.085000Z",
"spacegroup": 225
},
{
"id": "mp-1193764",
"created_at": "2022-09-04T14:42:47.364248Z",
"structure_string": "U2 Mn1 P2 O22\n1.0\n9.551115 4.969895 0.000000\n-9.551115 4.969895 0.000000\n0.000000 4.953444 5.010585\nU Mn P O\n2 1 2 22\ndirect\n0.200842 0.799158 0.500000 U\n0.799158 0.200842 0.500000 U\n0.000000 0.000000 0.000000 Mn\n0.250819 0.749181 0.000000 P\n0.749181 0.250819 0.000000 P\n0.106042 0.893958 0.500000 O\n0.893958 0.106042 0.500000 O\n0.295746 0.704254 0.500000 O\n0.704254 0.295746 0.500000 O\n0.187419 0.781076 0.193178 O\n0.218924 0.812581 0.806822 O\n0.812581 0.218924 0.806822 O\n0.781076 0.187419 0.193178 O\n0.880193 0.475807 0.839068 O\n0.524193 0.119807 0.160932 O\n0.119807 0.524193 0.160932 O\n0.475807 0.880193 0.839068 O\n0.202497 0.330993 0.761052 O\n0.669007 0.797503 0.238948 O\n0.797503 0.669007 0.238948 O\n0.330993 0.202497 0.761052 O\n0.014192 0.014192 0.751387 O\n0.985808 0.985808 0.248613 O\n0.318254 0.423869 0.795512 O\n0.576131 0.681746 0.204488 O\n0.681746 0.576131 0.204488 O\n0.423869 0.318254 0.795512 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P-U",
"density": 3.298595821305595,
"density_atomic": 0.05676021697451576,
"volume": 475.6852852081675,
"volume_molar": 10.60979164809011,
"formula_full": "U2 Mn1 P2 O22",
"formula_reduced": "U2Mn(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -192.52641718,
"energy_per_atom": -7.130608043703704,
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"energy_uncorrected": -187.31641718,
"band_gap": 0.0,
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"total_magnetization": 5.0013429,
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"updated_at": "2021-11-28T01:35:48.910000Z",
"spacegroup": 12
}
]
}