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{
"id": "mp-1520549",
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{
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{
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"formula_full": "Li6 Ti2 P2 C2 O14",
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"energy": -188.94621774,
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{
"id": "mp-1225632",
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{
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"structure_string": "K4 Ru2 N6 Cl6 O10\n1.0\n7.194598 0.000000 0.000000\n-0.072232 7.688409 0.000000\n-2.197287 -0.095005 10.233413\nK Ru N Cl O\n4 2 6 6 10\ndirect\n0.769536 0.748372 0.022009 K\n0.618557 0.254405 0.636450 K\n0.381443 0.745595 0.363550 K\n0.230464 0.251628 0.977991 K\n0.129002 0.754074 0.738951 Ru\n0.870998 0.245926 0.261049 Ru\n0.308355 0.952536 0.697319 N\n0.676139 0.433565 0.294675 N\n0.986079 0.254962 0.426227 N\n0.323861 0.566435 0.705325 N\n0.691645 0.047464 0.302681 N\n0.013921 0.745038 0.573773 N\n0.087997 0.027967 0.207199 Cl\n0.291362 0.768551 0.957265 Cl\n0.912003 0.972033 0.792801 Cl\n0.070897 0.476603 0.200010 Cl\n0.708638 0.231449 0.042735 Cl\n0.929103 0.523397 0.799990 Cl\n0.598229 0.532703 0.206644 O\n0.642641 0.446781 0.407371 O\n0.347409 0.955686 0.585989 O\n0.357359 0.553219 0.592629 O\n0.652591 0.044314 0.414011 O\n0.054929 0.259567 0.537636 O\n0.372522 0.067427 0.779454 O\n0.401771 0.467297 0.793356 O\n0.945071 0.740433 0.462364 O\n0.627478 0.932573 0.220546 O\n",
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"formula_full": "K4 Ru2 N6 Cl6 O10",
"formula_reduced": "K2RuN3Cl3O5",
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{
"id": "mp-1096553",
"created_at": "2022-09-04T14:39:11.451194Z",
"structure_string": "Zn2 Cu1 Rh1\n1.0\n-4.767683 5.065681 7.011372\n4.767683 -5.065681 7.011372\n4.767683 5.065681 -7.011372\nZn Cu Rh\n2 1 1\ndirect\n0.000000 0.246920 0.246920 Zn\n0.000000 0.753080 0.753080 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Rh\n",
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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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{
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"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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{
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{
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"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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{
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"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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{
"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
}
]
}