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{
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{
"id": "mp-1094639",
"created_at": "2022-09-04T14:48:15.352061Z",
"structure_string": "Mg1 Ga5\n1.0\n1.596159 -7.124899 0.000000\n1.596159 7.124899 0.000000\n0.000000 0.000000 5.005344\nMg Ga\n1 5\ndirect\n0.778672 0.221328 0.500000 Mg\n0.999535 0.000465 0.000000 Ga\n0.334514 0.665486 0.000000 Ga\n0.664770 0.335230 0.000000 Ga\n0.108312 0.891688 0.500000 Ga\n0.447530 0.552470 0.500000 Ga\n",
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{
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"structure_string": "Dy2 Cu2 Sn2\n1.0\n2.258902 -3.912532 0.000000\n2.258902 3.912532 0.000000\n0.000000 0.000000 7.380942\nDy Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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"updated_at": "2021-11-28T01:38:46.482000Z",
"spacegroup": 194
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{
"id": "mp-559868",
"created_at": "2022-09-04T14:48:12.201745Z",
"structure_string": "Na2 La2 C4 O12\n1.0\n5.215580 0.000000 0.000000\n0.000000 6.504229 0.000000\n0.000000 0.000000 7.283927\nNa La C O\n2 2 4 12\ndirect\n0.500000 0.017300 0.702549 Na\n0.500000 0.982700 0.202549 Na\n0.000000 0.632303 0.502979 La\n0.000000 0.367697 0.002979 La\n0.500000 0.533886 0.174026 C\n0.000000 0.918668 0.917425 C\n0.500000 0.466114 0.674026 C\n0.000000 0.081332 0.417425 C\n0.500000 0.358989 0.088886 O\n0.500000 0.641011 0.588886 O\n0.788180 0.986381 0.454363 O\n0.718086 0.378817 0.710813 O\n0.718086 0.621183 0.210813 O\n0.211820 0.986381 0.454363 O\n0.000000 0.737742 0.839785 O\n0.211820 0.013619 0.954363 O\n0.281914 0.378817 0.710813 O\n0.281914 0.621183 0.210813 O\n0.000000 0.262258 0.339785 O\n0.788180 0.013619 0.954363 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "C-La-Na-O",
"density": 3.7890491384910696,
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"formula_full": "Na2 La2 C4 O12",
"formula_reduced": "NaLa(CO3)2",
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"spacegroup": 26
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{
"id": "mp-1201162",
"created_at": "2022-09-04T14:48:15.419025Z",
"structure_string": "Te4 S28 Br8\n1.0\n9.294203 0.000000 0.000000\n0.000000 10.124794 0.000000\n0.000000 0.000000 13.922740\nTe S Br\n4 28 8\ndirect\n0.250000 0.298802 0.409215 Te\n0.250000 0.798802 0.090785 Te\n0.750000 0.701198 0.590785 Te\n0.750000 0.201198 0.909215 Te\n0.459957 0.175788 0.482491 S\n0.040043 0.675788 0.017509 S\n0.959957 0.824212 0.517509 S\n0.540043 0.324212 0.982491 S\n0.540043 0.824212 0.517509 S\n0.959957 0.324212 0.982491 S\n0.040043 0.175788 0.482491 S\n0.459957 0.675788 0.017509 S\n0.522170 0.260949 0.606332 S\n0.977830 0.760949 0.893668 S\n0.022170 0.739051 0.393668 S\n0.477830 0.239051 0.106332 S\n0.477830 0.739051 0.393668 S\n0.022170 0.239051 0.106332 S\n0.977830 0.260949 0.606332 S\n0.522170 0.760949 0.893668 S\n0.428674 0.156264 0.720058 S\n0.071326 0.656264 0.779942 S\n0.928674 0.843736 0.279942 S\n0.571326 0.343736 0.220058 S\n0.571326 0.843736 0.279942 S\n0.928674 0.343736 0.220058 S\n0.071326 0.156264 0.720058 S\n0.428674 0.656264 0.779942 S\n0.250000 0.255399 0.770020 S\n0.250000 0.755399 0.729980 S\n0.750000 0.744601 0.229980 S\n0.750000 0.244601 0.270020 S\n0.250000 0.487242 0.537182 Br\n0.250000 0.987242 0.962818 Br\n0.750000 0.512758 0.462818 Br\n0.750000 0.012758 0.037182 Br\n0.250000 0.079245 0.296869 Br\n0.250000 0.579245 0.203131 Br\n0.750000 0.920755 0.703131 Br\n0.750000 0.420755 0.796869 Br\n",
"nsites": 40,
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"elements": [
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"S",
"Br"
],
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"density": 2.5950143503456,
"density_atomic": 0.030530711728336886,
"volume": 1310.1561586877208,
"volume_molar": 19.724862012995878,
"formula_full": "Te4 S28 Br8",
"formula_reduced": "TeS7Br2",
"formula_anonymous": "AB2C7",
"energy": -163.56006243,
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"updated_at": "2021-11-28T01:38:33.732000Z",
"spacegroup": 62
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{
"id": "mp-1345824",
"created_at": "2022-09-04T14:48:12.222598Z",
"structure_string": "Mg4 Sb4 O10\n1.0\n3.168705 0.000000 0.000000\n0.000000 7.902750 0.000000\n0.000000 0.000000 12.735306\nMg Sb O\n4 4 10\ndirect\n0.000000 0.584092 0.401683 Mg\n0.000000 0.415908 0.598317 Mg\n0.000000 0.084092 0.098317 Mg\n0.000000 0.915908 0.901683 Mg\n0.500000 0.715198 0.170189 Sb\n0.500000 0.284802 0.829811 Sb\n0.500000 0.784802 0.670189 Sb\n0.500000 0.215198 0.329811 Sb\n0.500000 0.000000 0.000000 O\n0.500000 0.817596 0.820325 O\n0.500000 0.317596 0.679675 O\n0.500000 0.682404 0.320325 O\n0.000000 0.629292 0.684418 O\n0.000000 0.370708 0.315582 O\n0.500000 0.182404 0.179675 O\n0.000000 0.870708 0.184418 O\n0.500000 0.500000 0.500000 O\n0.000000 0.129292 0.815582 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Mg-O-Sb",
"density": 3.8752599302794386,
"density_atomic": 0.05644208754219908,
"volume": 318.9109542864135,
"volume_molar": 10.6695925367706,
"formula_full": "Mg4 Sb4 O10",
"formula_reduced": "Mg2Sb2O5",
"formula_anonymous": "A2B2C5",
"energy": -110.94918075,
"energy_per_atom": -6.163843375,
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"updated_at": "2021-11-28T01:38:33.784000Z",
"spacegroup": 55
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{
"id": "mp-1235059",
"created_at": "2022-09-04T14:48:15.420940Z",
"structure_string": "Li1 O8\n1.0\n4.680267 0.030675 1.916040\n1.982558 4.453103 1.541215\n0.569716 -0.340467 5.069074\nLi O\n1 8\ndirect\n0.495530 0.803706 0.803706 Li\n0.842098 0.333358 0.820393 O\n0.150600 0.233297 0.699617 O\n0.150600 0.699617 0.233297 O\n0.842098 0.820393 0.333358 O\n0.838017 0.255822 0.255822 O\n0.153713 0.741225 0.741225 O\n0.142059 0.152549 0.152549 O\n0.843618 0.864795 0.864795 O\n",
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"volume": 101.66840431506266,
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"formula_full": "Li1 O8",
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"spacegroup": 8
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{
"id": "mp-1400241",
"created_at": "2022-09-04T14:48:12.235590Z",
"structure_string": "Ca1 Co4 O8\n1.0\n1.454360 6.333835 0.000000\n-1.454360 6.333835 0.000000\n0.000000 5.750172 6.688989\nCa Co O\n1 4 8\ndirect\n0.532125 0.532125 0.948630 Ca\n0.372243 0.372243 0.438060 Co\n0.850539 0.850539 0.787218 Co\n0.178944 0.178944 0.148681 Co\n0.657103 0.657103 0.498040 Co\n0.151006 0.151006 0.373232 O\n0.560269 0.560269 0.216453 O\n0.468218 0.468218 0.720026 O\n0.879878 0.879878 0.561203 O\n0.856784 0.856784 0.307837 O\n0.214192 0.214192 0.902429 O\n0.170274 0.170274 0.633834 O\n0.812712 0.812712 0.033711 O\n",
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]
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