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{
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{
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{
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{
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"structure_string": "Ca2 Fe1 Bi1 O6\n1.0\n0.000000 -4.062625 -4.062625\n4.062625 -0.000000 -4.062625\n4.062625 -4.062625 0.000000\nCa Fe Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Fe\n0.000000 -0.000000 -0.000000 Bi\n0.743793 0.256207 0.256207 O\n0.256207 0.743793 0.743793 O\n0.743793 0.256207 0.743793 O\n0.256207 0.743793 0.256207 O\n0.743793 0.743793 0.256207 O\n0.256207 0.256207 0.743793 O\n",
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{
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"structure_string": "Nd2 Ta6 O18\n1.0\n2.793542 8.365760 0.000000\n-2.793542 8.365760 0.000000\n0.000000 5.574217 7.958010\nNd Ta O\n2 6 18\ndirect\n0.332216 0.332216 0.000476 Nd\n0.667784 0.667784 0.999524 Nd\n0.584072 0.584072 0.748025 Ta\n0.749532 0.749532 0.261221 Ta\n0.077326 0.077326 0.257569 Ta\n0.415928 0.415928 0.251975 Ta\n0.250468 0.250468 0.738779 Ta\n0.922674 0.922674 0.742431 Ta\n0.574330 0.096254 0.231138 O\n0.500000 0.500000 0.000000 O\n0.096254 0.574330 0.231138 O\n0.728362 0.250567 0.768860 O\n0.000000 0.000000 0.500000 O\n0.665763 0.665763 0.501817 O\n0.925921 0.426215 0.222104 O\n0.826236 0.826236 0.000109 O\n0.173764 0.173764 0.999891 O\n0.573785 0.074079 0.777896 O\n0.749433 0.271638 0.231140 O\n0.250567 0.728362 0.768860 O\n0.426215 0.925921 0.222104 O\n0.334237 0.334237 0.498183 O\n0.271638 0.749433 0.231140 O\n0.074079 0.573785 0.777896 O\n0.903746 0.425670 0.768862 O\n0.425670 0.903746 0.768862 O\n",
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{
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{
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{
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"elements": [
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],
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"density": 6.456012730047433,
"density_atomic": 0.0362286726460396,
"volume": 1490.5321132681106,
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"formula_full": "Ag6 Hg18 As12 Cl18",
"formula_reduced": "AgHg3As2Cl3",
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"updated_at": "2021-11-28T01:34:35.327000Z",
"spacegroup": 15
},
{
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"elements": [
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],
"chemical_system": "Cu-Ge-Tm",
"density": 9.155264934047436,
"density_atomic": 0.054209087769353945,
"volume": 55.34127437754066,
"volume_molar": 11.109098137977707,
"formula_full": "Tm1 Cu1 Ge1",
"formula_reduced": "TmCuGe",
"formula_anonymous": "ABC",
"energy": -15.07900352,
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"energy_uncorrected": -15.07900352,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.450000Z",
"spacegroup": 187
},
{
"id": "mp-1388114",
"created_at": "2022-09-04T14:39:18.668528Z",
"structure_string": "Ca2 Cr2 F8\n1.0\n-2.747738 2.747738 5.387458\n2.747738 -2.747738 5.387458\n2.747738 2.747738 -5.387458\nCa Cr F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.937815 0.437815 0.119414 F\n0.681600 0.181600 0.119414 F\n0.062185 0.562185 0.880586 F\n0.562185 0.681600 0.500000 F\n0.318400 0.818400 0.880586 F\n0.818400 0.937815 0.500000 F\n0.437815 0.318400 0.500000 F\n0.181600 0.062185 0.500000 F\n",
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],
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"density": 3.4305902932110204,
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"formula_full": "Ca2 Cr2 F8",
"formula_reduced": "CaCrF4",
"formula_anonymous": "ABC4",
"energy": -81.0503495,
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"updated_at": "2021-11-28T01:34:32.639000Z",
"spacegroup": 140
}
]
}