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{
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{
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{
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{
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"structure_string": "Tb6 Co1 Cl10\n1.0\n7.065523 0.023352 -0.867056\n-2.977004 7.670097 -3.002037\n0.008161 0.019547 8.801847\nTb Co Cl\n6 1 10\ndirect\n0.871720 0.148640 0.194608 Tb\n0.128280 0.851360 0.805392 Tb\n0.521328 0.695211 0.896492 Tb\n0.478672 0.304789 0.103508 Tb\n0.632542 0.049774 0.754445 Tb\n0.367458 0.950226 0.245555 Tb\n0.500000 0.000000 0.000000 Co\n0.748731 0.082081 0.457824 Cl\n0.251269 0.917919 0.542176 Cl\n0.947001 0.826172 0.077097 Cl\n0.052999 0.173828 0.922903 Cl\n0.299642 0.262346 0.355861 Cl\n0.700358 0.737654 0.644139 Cl\n0.590506 0.371270 0.835823 Cl\n0.409494 0.628730 0.164177 Cl\n0.866195 0.468529 0.282293 Cl\n0.133805 0.531471 0.717707 Cl\n",
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{
"id": "mp-1176577",
"created_at": "2022-09-04T14:42:42.320908Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.150656 5.948129 0.000000\n-4.150656 5.948129 0.000000\n0.000000 4.923841 8.800938\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.555607 0.444393 0.250000 V\n0.444393 0.555607 0.750000 V\n0.751180 0.228874 0.978208 P\n0.789397 0.808513 0.199060 P\n0.191487 0.210603 0.300940 P\n0.771126 0.248820 0.521792 P\n0.228874 0.751180 0.478208 P\n0.808513 0.789397 0.699060 P\n0.210603 0.191487 0.800940 P\n0.248820 0.771126 0.021792 P\n0.770441 0.311824 0.087879 O\n0.310039 0.149970 0.653886 O\n0.379542 0.229583 0.319890 O\n0.966373 0.198195 0.850036 O\n0.716388 0.999553 0.061637 O\n0.587729 0.348035 0.901669 O\n0.000447 0.283612 0.438363 O\n0.149970 0.310039 0.153886 O\n0.311824 0.770441 0.587879 O\n0.651965 0.412271 0.598331 O\n0.770417 0.620458 0.180110 O\n0.198195 0.966373 0.350036 O\n0.801805 0.033627 0.649964 O\n0.229583 0.379542 0.819890 O\n0.348035 0.587729 0.401669 O\n0.688176 0.229559 0.412121 O\n0.850030 0.689961 0.846114 O\n0.999553 0.716388 0.561637 O\n0.412271 0.651965 0.098331 O\n0.283612 0.000447 0.938363 O\n0.033627 0.801805 0.149964 O\n0.620458 0.770417 0.680110 O\n0.689961 0.850030 0.346114 O\n0.229559 0.688176 0.912121 O\n",
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{
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{
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"volume": 417.78696390693216,
"volume_molar": 10.483216268085771,
"formula_full": "Mg8 Cl4 O12",
"formula_reduced": "Mg2ClO3",
"formula_anonymous": "AB2C3",
"energy": -120.7614274,
"energy_per_atom": -5.031726141666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.7254274,
"band_gap": 0.1624,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.642000Z",
"spacegroup": 62
},
{
"id": "mp-755041",
"created_at": "2022-09-04T14:42:41.259687Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n0.000000 4.969216 4.969216\n4.969216 0.000000 4.969216\n4.969216 4.969216 0.000000\nTm Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.293087 0.706913 0.706913 O\n0.543087 0.956913 0.956913 O\n0.706913 0.706913 0.293087 O\n0.293087 0.293087 0.706913 O\n0.000000 0.000000 0.000000 O\n0.293087 0.706913 0.293087 O\n0.706913 0.293087 0.706913 O\n0.956913 0.543087 0.956913 O\n0.543087 0.543087 0.956913 O\n0.956913 0.956913 0.543087 O\n0.250000 0.250000 0.250000 O\n0.543087 0.956913 0.543087 O\n0.706913 0.293087 0.293087 O\n0.956913 0.543087 0.543087 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"O"
],
"chemical_system": "Mn-O-Tm",
"density": 7.5748154573907085,
"density_atomic": 0.08964561695460922,
"volume": 245.4107712944782,
"volume_molar": 6.717719130706887,
"formula_full": "Tm4 Mn4 O14",
"formula_reduced": "Tm2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -188.28769034,
"energy_per_atom": -8.55853137909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99769034,
"band_gap": 0.9966,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.526000Z",
"spacegroup": 227
}
]
}