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{
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{
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{
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"structure_string": "Sm6 Mn23\n1.0\n0.000000 6.141656 6.141656\n6.141656 0.000000 6.141656\n6.141656 6.141656 0.000000\nSm Mn\n6 23\ndirect\n0.710318 0.710318 0.289682 Sm\n0.289682 0.710318 0.289682 Sm\n0.710318 0.289682 0.289682 Sm\n0.289682 0.289682 0.710318 Sm\n0.710318 0.289682 0.710318 Sm\n0.289682 0.710318 0.710318 Sm\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.881287 0.881287 0.356138 Mn\n0.881287 0.356138 0.881287 Mn\n0.356138 0.881287 0.881287 Mn\n0.881287 0.881287 0.881287 Mn\n0.118713 0.118713 0.643862 Mn\n0.118713 0.643862 0.118713 Mn\n0.643862 0.118713 0.118713 Mn\n0.118713 0.118713 0.118713 Mn\n0.679747 0.679747 0.960760 Mn\n0.679747 0.960760 0.679747 Mn\n0.960760 0.679747 0.679747 Mn\n0.679747 0.679747 0.679747 Mn\n0.320253 0.320253 0.039240 Mn\n0.320253 0.039240 0.320253 Mn\n0.039240 0.320253 0.320253 Mn\n0.320253 0.320253 0.320253 Mn\n",
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{
"id": "mp-1112034",
"created_at": "2022-09-04T14:47:56.668080Z",
"structure_string": "K2 Y1 Cu1 Br6\n1.0\n0.000000 5.468896 5.468896\n5.468896 0.000000 5.468896\n5.468896 5.468896 0.000000\nK Y Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.744784 0.744784 0.255216 Br\n0.744784 0.255216 0.255216 Br\n0.255216 0.255216 0.744784 Br\n0.744784 0.255216 0.744784 Br\n0.255216 0.744784 0.255216 Br\n0.255216 0.744784 0.744784 Br\n",
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{
"id": "mp-1219621",
"created_at": "2022-09-04T14:47:56.669431Z",
"structure_string": "Rb1 Cu2 H3 S2 O10\n1.0\n3.262779 4.618194 0.000000\n-3.262779 4.618194 0.000000\n0.000000 3.786738 7.060076\nRb Cu H S O\n1 2 3 2 10\ndirect\n0.500835 0.500835 0.499507 Rb\n0.496591 0.995091 0.995465 Cu\n0.995091 0.496591 0.995465 Cu\n0.299046 0.299046 0.215133 H\n0.698898 0.698898 0.793552 H\n0.474455 0.474455 0.016820 H\n0.927825 0.927825 0.276803 S\n0.071873 0.071874 0.722161 S\n0.846059 0.225551 0.219567 O\n0.225551 0.846059 0.219567 O\n0.155058 0.775000 0.780436 O\n0.775000 0.155058 0.780436 O\n0.344988 0.344988 0.075848 O\n0.658851 0.658851 0.931923 O\n0.823445 0.823445 0.182908 O\n0.177275 0.177275 0.816118 O\n0.829452 0.829452 0.483957 O\n0.172008 0.172008 0.515335 O\n",
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{
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"structure_string": "K1 Cu2 H2 S2 O10\n1.0\n3.165344 4.658644 0.000000\n-3.165344 4.658644 0.000000\n0.000000 3.984021 6.972527\nK Cu H S O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.695357 0.695357 0.811181 H\n0.304643 0.304643 0.188819 H\n0.924637 0.924637 0.282619 S\n0.075363 0.075363 0.717381 S\n0.824471 0.824471 0.186555 O\n0.164681 0.770580 0.774237 O\n0.229420 0.835319 0.225763 O\n0.669563 0.669563 0.946271 O\n0.820836 0.820836 0.491306 O\n0.179164 0.179164 0.508694 O\n0.330437 0.330437 0.053729 O\n0.770580 0.164681 0.774237 O\n0.835319 0.229420 0.225763 O\n0.175529 0.175529 0.813445 O\n",
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{
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{
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"structure_string": "Sr3 Ca1 V4 O12\n1.0\n3.906259 0.000000 0.000000\n0.000000 5.498752 0.000000\n0.000000 0.000000 10.994159\nSr Ca V O\n3 1 4 12\ndirect\n0.500000 0.000000 0.249211 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.750789 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.752150 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.247850 V\n0.000000 0.249288 0.625114 O\n0.000000 0.746966 0.875843 O\n0.000000 0.253034 0.124157 O\n0.000000 0.750712 0.374886 O\n0.000000 0.249288 0.374886 O\n0.000000 0.750712 0.625114 O\n0.000000 0.253034 0.875843 O\n0.000000 0.746966 0.124157 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.751948 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.248052 O\n",
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.30702921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.685000Z",
"spacegroup": 123
},
{
"id": "mp-1235277",
"created_at": "2022-09-04T14:47:56.704700Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.613830 2.297475 2.310431\n2.303323 -4.677149 7.006903\n4.630347 2.323125 2.317764\nLi Mn Cd O\n1 9 1 10\ndirect\n0.894931 0.401723 0.426123 Li\n0.457306 0.398849 0.297028 Mn\n0.999658 0.010286 0.981604 Mn\n0.506938 0.998775 0.497679 Mn\n0.014006 0.644145 0.160082 Mn\n0.013653 0.162193 0.410804 Mn\n0.493641 0.202942 0.897582 Mn\n0.491407 0.592948 0.701567 Mn\n0.986760 0.393990 0.859192 Mn\n0.992895 0.786641 0.587763 Mn\n0.513904 0.797956 0.100096 Cd\n0.750594 0.014283 0.234166 O\n0.737239 0.405881 0.068152 O\n0.763149 0.206815 0.641822 O\n0.762636 0.572070 0.486578 O\n0.247027 0.195459 0.153121 O\n0.239880 0.803705 0.364628 O\n0.770947 0.811226 0.816486 O\n0.261258 0.010156 0.747081 O\n0.248818 0.399857 0.550247 O\n0.234304 0.588538 0.946769 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Li-Mn-O",
"density": 5.143855069565698,
"density_atomic": 0.08406915906966242,
"volume": 249.79433876100416,
"volume_molar": 7.163317471761386,
"formula_full": "Li1 Mn9 Cd1 O10",
"formula_reduced": "LiMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -170.65719797999998,
"energy_per_atom": -8.126533237142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.77519798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0183468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.214000Z",
"spacegroup": 1
}
]
}