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{
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{
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{
"id": "mp-31093",
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{
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{
"id": "mp-9250",
"created_at": "2022-09-04T14:47:14.700843Z",
"structure_string": "Rb2 Li2 Se2\n1.0\n4.635452 0.000000 0.000000\n0.000000 4.635452 0.000000\n0.000000 0.000000 7.606283\nRb Li Se\n2 2 2\ndirect\n0.000000 0.500000 0.337262 Rb\n0.500000 0.000000 0.662738 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.180466 Se\n0.000000 0.500000 0.819534 Se\n",
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{
"id": "mp-541204",
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"structure_string": "As4 S6 N4 F24\n1.0\n4.300368 6.386677 0.000000\n-4.300368 6.386677 0.000000\n0.000000 0.436096 10.881791\nAs S N F\n4 6 4 24\ndirect\n0.288372 0.982812 0.251387 As\n0.017188 0.711628 0.748613 As\n0.667784 0.332216 0.500000 As\n0.675307 0.324693 0.000000 As\n0.179936 0.531228 0.256034 S\n0.468772 0.820064 0.743966 S\n0.840477 0.749284 0.152314 S\n0.250716 0.159523 0.847686 S\n0.827157 0.744791 0.349579 S\n0.255209 0.172843 0.650421 S\n0.050065 0.618308 0.139588 N\n0.381692 0.949935 0.860412 N\n0.034693 0.612748 0.368381 N\n0.387252 0.965307 0.631619 N\n0.225385 0.163673 0.136585 F\n0.836327 0.774615 0.863415 F\n0.358726 0.805207 0.366722 F\n0.194793 0.641274 0.633278 F\n0.060412 0.978926 0.257016 F\n0.021074 0.939588 0.742984 F\n0.226192 0.157898 0.364802 F\n0.842102 0.773808 0.635198 F\n0.524980 0.980665 0.247161 F\n0.019335 0.475020 0.752839 F\n0.357090 0.812622 0.136106 F\n0.187378 0.642910 0.863894 F\n0.440642 0.395530 0.438114 F\n0.604470 0.559358 0.561886 F\n0.732601 0.106283 0.437657 F\n0.893717 0.267399 0.562343 F\n0.745940 0.415345 0.363302 F\n0.584655 0.254060 0.636698 F\n0.469175 0.407967 0.093233 F\n0.592033 0.530825 0.906767 F\n0.785261 0.434389 0.095466 F\n0.565611 0.214739 0.904534 F\n0.761378 0.117993 0.092912 F\n0.882007 0.238622 0.907088 F\n",
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{
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"structure_string": "Ca10 Mn2 Pb6\n1.0\n4.759104 -8.243011 0.000000\n4.759104 8.243011 0.000000\n0.000000 0.000000 6.922575\nCa Mn Pb\n10 2 6\ndirect\n0.707675 0.000000 0.750000 Ca\n0.292325 0.000000 0.250000 Ca\n0.292325 0.292325 0.750000 Ca\n0.000000 0.707675 0.750000 Ca\n0.333333 0.666667 0.500000 Ca\n0.666667 0.333333 0.500000 Ca\n0.707675 0.707675 0.250000 Ca\n0.000000 0.292325 0.250000 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.637522 0.250000 Pb\n0.000000 0.362478 0.750000 Pb\n0.362478 0.000000 0.750000 Pb\n0.362478 0.362478 0.250000 Pb\n0.637522 0.000000 0.250000 Pb\n0.637522 0.637522 0.750000 Pb\n",
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{
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{
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{
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"created_at": "2022-09-04T14:47:17.537103Z",
"structure_string": "Rb6 Se6\n1.0\n4.710863 -8.159454 0.000000\n4.710863 8.159454 0.000000\n0.000000 0.000000 6.365301\nRb Se\n6 6\ndirect\n0.000000 0.312518 0.500000 Rb\n0.687482 0.687482 0.500000 Rb\n0.312518 0.000000 0.500000 Rb\n0.000000 0.647429 0.000000 Rb\n0.352571 0.352571 0.000000 Rb\n0.647429 0.000000 0.000000 Rb\n0.666667 0.333333 0.308052 Se\n0.666667 0.333333 0.691948 Se\n0.333333 0.666667 0.691948 Se\n0.333333 0.666667 0.308052 Se\n0.000000 0.000000 0.809119 Se\n0.000000 0.000000 0.190881 Se\n",
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"id": "mp-549490",
"created_at": "2022-09-04T14:47:15.048756Z",
"structure_string": "K1 Nb4 O5 F1\n1.0\n4.209012 0.000000 0.000000\n0.000000 4.209012 0.000000\n0.000000 0.000000 8.539660\nK Nb O F\n1 4 5 1\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.236303 Nb\n0.500000 0.500000 0.763697 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.248605 O\n0.000000 0.500000 0.751395 O\n0.500000 0.000000 0.248605 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.751395 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Nb-O",
"density": 5.594730899144255,
"density_atomic": 0.07270960366768553,
"volume": 151.2867550519843,
"volume_molar": 8.282455764060822,
"formula_full": "K1 Nb4 O5 F1",
"formula_reduced": "KNb4O5F",
"formula_anonymous": "ABC4D5",
"energy": -96.88663502,
"energy_per_atom": -8.807875910909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.98963501999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.128000Z",
"spacegroup": 123
},
{
"id": "mp-542239",
"created_at": "2022-09-04T14:47:17.539109Z",
"structure_string": "Cs5 Hg19\n1.0\n-6.236928 6.236928 5.661681\n6.236928 -6.236928 5.661681\n6.236928 6.236928 -5.661681\nCs Hg\n5 19\ndirect\n0.119118 0.324303 0.443421 Cs\n0.324303 0.880882 0.205185 Cs\n0.675697 0.119118 0.794815 Cs\n0.880882 0.675697 0.556579 Cs\n0.500000 0.500000 0.000000 Cs\n0.246243 0.063395 0.589332 Hg\n0.063395 0.474062 0.817152 Hg\n0.656910 0.246243 0.182848 Hg\n0.474062 0.656910 0.410668 Hg\n0.753757 0.936605 0.410668 Hg\n0.936605 0.525938 0.182848 Hg\n0.343090 0.753757 0.817152 Hg\n0.525938 0.343090 0.589332 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.954470 0.861779 0.252514 Hg\n0.861779 0.609265 0.907309 Hg\n0.701956 0.954470 0.092691 Hg\n0.609265 0.701956 0.747486 Hg\n0.045530 0.138221 0.747486 Hg\n0.138221 0.390735 0.092691 Hg\n0.298044 0.045530 0.907309 Hg\n0.390735 0.298044 0.252514 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cs",
"Hg"
],
"chemical_system": "Cs-Hg",
"density": 8.436587850901041,
"density_atomic": 0.027243593612802177,
"volume": 880.9410513568238,
"volume_molar": 22.104795885554925,
"formula_full": "Cs5 Hg19",
"formula_reduced": "Cs5Hg19",
"formula_anonymous": "A5B19",
"energy": -15.56930887,
"energy_per_atom": -0.6487212029166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.56930887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0149128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.774000Z",
"spacegroup": 87
}
]
}