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{
"id": "mp-1208528",
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"structure_string": "Sr4 Yb2 Ga2 Cu4 O14\n1.0\n-2.668169 2.719465 11.607226\n2.668169 -2.719465 11.607226\n2.668169 2.719465 -11.607226\nSr Yb Ga Cu O\n4 2 2 4 14\ndirect\n0.638072 0.656125 0.994735 Sr\n0.361928 0.356663 0.018053 Sr\n0.161390 0.156125 0.018053 Sr\n0.838610 0.856663 0.994735 Sr\n0.000000 0.007662 0.007662 Yb\n0.500000 0.507662 0.007662 Yb\n0.181984 0.801194 0.483178 Ga\n0.818016 0.301194 0.619211 Ga\n0.571550 0.077373 0.506016 Cu\n0.428450 0.934466 0.505823 Cu\n0.071357 0.577373 0.505823 Cu\n0.928643 0.434466 0.506016 Cu\n0.137669 0.156750 0.794419 O\n0.862331 0.656750 0.019081 O\n0.633821 0.164639 0.447102 O\n0.366179 0.813281 0.530818 O\n0.217537 0.664639 0.530818 O\n0.782463 0.313281 0.447102 O\n0.315189 0.320898 0.509391 O\n0.684811 0.194202 0.005708 O\n0.311507 0.820898 0.005708 O\n0.688493 0.694202 0.509391 O\n0.816863 0.822986 0.506625 O\n0.183137 0.689762 0.006122 O\n0.816361 0.322986 0.006122 O\n0.183639 0.189762 0.506625 O\n",
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{
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},
{
"id": "mp-1113945",
"created_at": "2022-09-04T14:39:11.358156Z",
"structure_string": "Na2 Li1 Au1 Cl6\n1.0\n0.000000 4.989732 4.989732\n4.989732 0.000000 4.989732\n4.989732 4.989732 0.000000\nNa Li Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.749715 0.250285 0.250285 Cl\n0.250285 0.250285 0.749715 Cl\n0.250285 0.749715 0.749715 Cl\n0.250285 0.749715 0.250285 Cl\n0.749715 0.250285 0.749715 Cl\n0.749715 0.749715 0.250285 Cl\n",
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"volume": 248.46296078957207,
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"formula_full": "Na2 Li1 Au1 Cl6",
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{
"id": "mp-1105143",
"created_at": "2022-09-04T14:39:11.380928Z",
"structure_string": "Na2 In2 Ge4 O12\n1.0\n4.667812 5.221976 0.000000\n-4.667812 5.221976 0.000000\n0.000000 1.728499 5.431042\nNa In Ge O\n2 2 4 12\ndirect\n0.303540 0.696460 0.750000 Na\n0.696460 0.303540 0.250000 Na\n0.898013 0.101987 0.750000 In\n0.101987 0.898013 0.250000 In\n0.799964 0.619901 0.741619 Ge\n0.380099 0.200036 0.758381 Ge\n0.200036 0.380099 0.258381 Ge\n0.619901 0.799964 0.241619 Ge\n0.900059 0.383251 0.828998 O\n0.616749 0.099941 0.671002 O\n0.099941 0.616749 0.171002 O\n0.383251 0.900059 0.328998 O\n0.969210 0.807713 0.641032 O\n0.192287 0.030790 0.858968 O\n0.030790 0.192287 0.358968 O\n0.807713 0.969210 0.141032 O\n0.658603 0.624925 0.514595 O\n0.375075 0.341397 0.985405 O\n0.341397 0.375075 0.485405 O\n0.624925 0.658603 0.014595 O\n",
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"elements": [
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"formula_full": "Na2 In2 Ge4 O12",
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{
"id": "mp-1222379",
"created_at": "2022-09-04T14:39:11.386158Z",
"structure_string": "Lu2 Cu2 Ge2\n1.0\n2.157343 -3.736628 0.000000\n2.157343 3.736628 0.000000\n0.000000 0.000000 7.159505\nLu Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.228720 Lu\n0.000000 0.000000 0.771280 Lu\n0.333333 0.666667 0.021149 Cu\n0.666667 0.333333 0.978851 Cu\n0.666667 0.333333 0.547715 Ge\n0.333333 0.666667 0.452285 Ge\n",
"nsites": 6,
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"density": 8.952431973937506,
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"spacegroup": 164
},
{
"id": "mp-1112284",
"created_at": "2022-09-04T14:39:11.391315Z",
"structure_string": "K2 Ga1 Ag1 F6\n1.0\n0.000000 4.342011 4.342011\n4.342011 0.000000 4.342011\n4.342011 4.342011 0.000000\nK Ga Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.221655 0.221655 0.778345 F\n0.221655 0.778345 0.778345 F\n0.778345 0.778345 0.221655 F\n0.221655 0.778345 0.221655 F\n0.778345 0.221655 0.778345 F\n0.778345 0.221655 0.221655 F\n",
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"volume": 163.72038367477631,
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"formula_full": "K2 Ga1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1354988",
"created_at": "2022-09-04T14:39:11.420726Z",
"structure_string": "Ca2 Cu4 As8 O28\n1.0\n8.872301 0.000000 0.000000\n0.000000 7.119783 0.000000\n0.000000 2.697136 9.309541\nCa Cu As O\n2 4 8 28\ndirect\n0.938130 0.275561 0.790088 Ca\n0.438130 0.724439 0.209912 Ca\n0.945540 0.220471 0.429424 Cu\n0.445540 0.779529 0.570576 Cu\n0.053651 0.781039 0.069235 Cu\n0.553651 0.218961 0.930765 Cu\n0.759110 0.584827 0.489141 As\n0.259110 0.415173 0.510859 As\n0.239855 0.420407 0.003781 As\n0.739855 0.579593 0.996219 As\n0.701108 0.958362 0.718627 As\n0.201108 0.041638 0.281373 As\n0.298171 0.031401 0.783138 As\n0.798171 0.968599 0.216862 As\n0.675978 0.148065 0.798609 O\n0.175978 0.851935 0.201391 O\n0.326720 0.836931 0.713448 O\n0.826720 0.163069 0.286552 O\n0.570138 0.653967 0.459663 O\n0.070138 0.346033 0.540337 O\n0.429350 0.366372 0.019974 O\n0.929350 0.633628 0.980026 O\n0.833821 0.582483 0.647103 O\n0.333821 0.417517 0.352897 O\n0.148509 0.408883 0.857635 O\n0.648509 0.591117 0.142365 O\n0.860641 0.749067 0.343400 O\n0.360641 0.250933 0.656600 O\n0.143558 0.262013 0.156948 O\n0.643558 0.737987 0.843052 O\n0.914665 0.973054 0.070500 O\n0.414665 0.026946 0.929500 O\n0.088066 0.034771 0.426803 O\n0.588066 0.965229 0.573197 O\n0.732639 0.359127 0.953326 O\n0.232639 0.640873 0.046674 O\n0.273007 0.637359 0.548042 O\n0.773007 0.362641 0.451958 O\n0.621595 0.981871 0.155080 O\n0.121595 0.018129 0.844920 O\n0.379960 0.985352 0.331234 O\n0.879960 0.014648 0.668766 O\n",
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{
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{
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{
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{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}