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{
"id": "mp-560322",
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{
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{
"id": "mp-1218354",
"created_at": "2022-09-04T14:39:11.453135Z",
"structure_string": "Sr1 Be1 Si1\n1.0\n2.014189 -3.488677 0.000000\n2.014189 3.488677 0.000000\n0.000000 0.000000 4.602317\nSr Be Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Be\n0.000000 0.000000 0.500000 Si\n",
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"volume": 64.67962695448668,
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{
"id": "mp-1209619",
"created_at": "2022-09-04T14:39:11.568636Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n-4.527696 -7.833158 1.209332\n-2.688600 6.772326 -0.662532\n0.792550 1.600435 -7.091492\nRb Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Bi\n0.071367 0.301339 0.774063 F\n0.928633 0.698662 0.225937 F\n0.782776 0.710739 0.775121 F\n0.217224 0.289261 0.224879 F\n0.771957 0.995183 0.064867 F\n0.228043 0.004817 0.935133 F\n",
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{
"id": "mp-1208528",
"created_at": "2022-09-04T14:39:11.345791Z",
"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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"formula_full": "Sr4 Yb2 Ga2 Cu4 O14",
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{
"id": "mp-1039050",
"created_at": "2022-09-04T14:39:11.357609Z",
"structure_string": "Mg3 Bi3\n1.0\n1.729010 6.350386 0.000000\n-1.729010 6.350386 0.000000\n0.000000 2.275557 7.725399\nMg Bi\n3 3\ndirect\n0.612109 0.612109 0.272156 Mg\n0.335219 0.335219 0.329504 Mg\n0.938096 0.938096 0.618557 Mg\n0.006670 0.006670 0.035447 Bi\n0.667871 0.667871 0.603459 Bi\n0.273367 0.273367 0.974209 Bi\n",
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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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{
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{
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"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",
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{
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"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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{
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"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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{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}