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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Li4 S2 O10\n1.0\n4.937333 0.000000 0.000000\n0.000000 5.507050 0.000000\n0.000000 2.381798 7.907886\nLi S O\n4 2 10\ndirect\n0.502619 0.304109 0.006565 Li\n0.002619 0.695891 0.993435 Li\n0.510713 0.549453 0.605492 Li\n0.010713 0.450547 0.394508 Li\n0.999220 0.293465 0.791160 S\n0.499220 0.706535 0.208840 S\n0.931653 0.021411 0.828129 O\n0.431653 0.978589 0.171871 O\n0.888673 0.434466 0.621454 O\n0.388673 0.565534 0.378546 O\n0.874928 0.399451 0.921399 O\n0.374928 0.600549 0.078601 O\n0.297971 0.331924 0.790939 O\n0.797971 0.668076 0.209061 O\n0.532023 0.922282 0.604499 O\n0.032023 0.077718 0.395501 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.07441288522381882,
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"formula_full": "Li4 S2 O10",
"formula_reduced": "Li2SO5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:36:50.882000Z",
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},
{
"id": "mp-765985",
"created_at": "2022-09-04T14:44:47.087583Z",
"structure_string": "Li5 Ti12 O24\n1.0\n8.887269 0.000000 0.000000\n0.000000 5.088025 0.000000\n0.000000 0.017602 9.737807\nLi Ti O\n5 12 24\ndirect\n0.500000 0.428387 0.967720 Li\n0.000000 0.567928 0.037336 Li\n0.000000 0.938953 0.534111 Li\n0.333564 0.933791 0.533427 Li\n0.666436 0.933791 0.533427 Li\n0.500000 0.003004 0.144811 Ti\n0.826818 0.028104 0.139670 Ti\n0.173182 0.028104 0.139670 Ti\n0.164275 0.478917 0.642157 Ti\n0.500000 0.469075 0.643283 Ti\n0.835725 0.478917 0.642157 Ti\n0.335403 0.512170 0.357885 Ti\n0.000000 0.523943 0.357210 Ti\n0.664597 0.512170 0.357885 Ti\n0.000000 0.997568 0.859742 Ti\n0.673601 0.968799 0.865320 Ti\n0.326399 0.968799 0.865320 Ti\n0.172654 0.195565 0.775061 O\n0.500000 0.208209 0.787186 O\n0.827346 0.195565 0.775061 O\n0.336730 0.195502 0.035515 O\n0.663270 0.195502 0.035515 O\n0.000000 0.200242 0.035633 O\n0.333659 0.302297 0.534381 O\n0.666341 0.302297 0.534381 O\n0.000000 0.305254 0.534579 O\n0.163436 0.306613 0.276939 O\n0.836564 0.306613 0.276939 O\n0.500000 0.302572 0.274543 O\n0.000000 0.714489 0.715332 O\n0.336341 0.709978 0.713770 O\n0.663659 0.709978 0.713770 O\n0.500000 0.706297 0.465198 O\n0.833927 0.709219 0.466276 O\n0.166073 0.709219 0.466276 O\n0.837205 0.798691 0.965043 O\n0.500000 0.795710 0.963755 O\n0.162795 0.798691 0.965043 O\n0.000000 0.795080 0.214313 O\n0.328756 0.804749 0.226225 O\n0.671244 0.804749 0.226225 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-Ti",
"density": 3.745079083613473,
"density_atomic": 0.09311188779724415,
"volume": 440.33045586273124,
"volume_molar": 6.467638990537402,
"formula_full": "Li5 Ti12 O24",
"formula_reduced": "Li5Ti12O24",
"formula_anonymous": "A5B12C24",
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"energy_per_atom": -8.693924263902439,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -339.96289482,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.342000Z",
"spacegroup": 6
},
{
"id": "mp-1147656",
"created_at": "2022-09-04T14:44:51.015718Z",
"structure_string": "Ca1 Al2 Sb2\n1.0\n5.036143 0.000000 0.000000\n-2.518072 4.361428 0.000000\n0.000000 0.000000 6.019522\nCa Al Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.280792 Al\n0.333333 0.666667 0.719208 Al\n0.666667 0.333333 0.741863 Sb\n0.333333 0.666667 0.258137 Sb\n",
"nsites": 5,
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"elements": [
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"Al",
"Sb"
],
"chemical_system": "Al-Ca-Sb",
"density": 4.239481015766466,
"density_atomic": 0.03781649182851394,
"volume": 132.217446892574,
"volume_molar": 15.924641522298105,
"formula_full": "Ca1 Al2 Sb2",
"formula_reduced": "Ca(AlSb)2",
"formula_anonymous": "AB2C2",
"energy": -19.50090986,
"energy_per_atom": -3.900181972,
"energy_above_hull": null,
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"energy_uncorrected": -19.11690986,
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"updated_at": "2021-11-28T01:36:45.495000Z",
"spacegroup": 164
}
]
}