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{
"id": "mp-1099257",
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{
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{
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"structure_string": "Sc6 Si6 Ni2\n1.0\n1.993220 4.921445 0.000000\n-1.993220 4.921445 0.000000\n0.000000 4.436652 12.033485\nSc Si Ni\n6 6 2\ndirect\n0.600765 0.600765 0.079077 Sc\n0.475089 0.475089 0.378662 Sc\n0.742679 0.742679 0.773644 Sc\n0.524911 0.524911 0.621338 Sc\n0.399235 0.399235 0.920923 Sc\n0.257321 0.257321 0.226356 Sc\n0.961334 0.961334 0.236563 Si\n0.867361 0.867361 0.545714 Si\n0.132639 0.132639 0.454286 Si\n0.117798 0.117798 0.924334 Si\n0.038666 0.038666 0.763437 Si\n0.882202 0.882202 0.075666 Si\n0.243375 0.243375 0.595569 Ni\n0.756625 0.756625 0.404431 Ni\n",
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{
"id": "mp-769571",
"created_at": "2022-09-04T14:44:14.215057Z",
"structure_string": "Ba4 Ta4 O14\n1.0\n-3.863412 4.037742 5.412194\n3.863412 -4.037742 5.412194\n3.863412 4.037742 -5.412194\nBa Ta O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.798889 0.191786 0.228206 O\n0.799994 0.090400 0.709595 O\n0.416292 0.250000 0.166292 O\n0.880805 0.590400 0.290405 O\n0.536420 0.308214 0.607103 O\n0.463580 0.070683 0.771794 O\n0.798889 0.570683 0.607103 O\n0.201111 0.429317 0.392897 O\n0.463580 0.691786 0.392897 O\n0.536420 0.929317 0.228206 O\n0.119195 0.409600 0.709595 O\n0.583708 0.750000 0.833708 O\n0.200006 0.909600 0.290405 O\n0.201111 0.808214 0.771794 O\n",
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{
"id": "mp-1196414",
"created_at": "2022-09-04T14:44:14.432233Z",
"structure_string": "Y10 Ge20 Ir8\n1.0\n13.039416 0.000000 0.000000\n0.000000 13.039416 0.000000\n0.000000 0.000000 4.359025\nY Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.674251 0.174251 0.500000 Y\n0.325749 0.825749 0.500000 Y\n0.174251 0.325749 0.500000 Y\n0.825749 0.674251 0.500000 Y\n0.883978 0.383978 0.500000 Y\n0.116022 0.616022 0.500000 Y\n0.383978 0.116022 0.500000 Y\n0.616022 0.883978 0.500000 Y\n0.566546 0.066546 0.000000 Ge\n0.433454 0.933454 0.000000 Ge\n0.066546 0.433454 0.000000 Ge\n0.933454 0.566546 0.000000 Ge\n0.662887 0.700064 0.000000 Ge\n0.337113 0.299936 0.000000 Ge\n0.162887 0.799936 0.000000 Ge\n0.837113 0.200064 0.000000 Ge\n0.299936 0.662887 0.000000 Ge\n0.700064 0.337113 0.000000 Ge\n0.200064 0.162887 0.000000 Ge\n0.799936 0.837113 0.000000 Ge\n0.656938 0.508598 0.500000 Ge\n0.343062 0.491402 0.500000 Ge\n0.156938 0.991402 0.500000 Ge\n0.843062 0.008598 0.500000 Ge\n0.491402 0.656938 0.500000 Ge\n0.508598 0.343062 0.500000 Ge\n0.008598 0.156938 0.500000 Ge\n0.991402 0.843062 0.500000 Ge\n0.746046 0.521191 0.000000 Ir\n0.253954 0.478809 0.000000 Ir\n0.246046 0.978809 0.000000 Ir\n0.753954 0.021191 0.000000 Ir\n0.478809 0.746046 0.000000 Ir\n0.521191 0.253954 0.000000 Ir\n0.021191 0.246046 0.000000 Ir\n0.978809 0.753954 0.000000 Ir\n",
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"volume": 741.1491958374235,
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"formula_full": "Y10 Ge20 Ir8",
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{
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"created_at": "2022-09-04T14:44:14.633037Z",
"structure_string": "Rb1 Pd1 Br3\n1.0\n5.296201 0.000000 0.000000\n0.000000 5.289077 0.000000\n0.000000 0.003968 5.292231\nRb Pd Br\n1 1 3\ndirect\n0.000000 0.993667 0.998983 Rb\n0.500000 0.484919 0.504109 Pd\n0.000000 0.487299 0.503976 Br\n0.500000 0.985331 0.498954 Br\n0.500000 0.488781 0.003980 Br\n",
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{
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"structure_string": "Li6 Mn3 F18\n1.0\n4.345752 -7.527064 0.000000\n4.345752 7.527064 0.000000\n0.000000 0.000000 4.483175\nLi Mn F\n6 3 18\ndirect\n0.343049 0.343049 0.000000 Li\n0.000000 0.656951 0.000000 Li\n0.656951 0.000000 0.000000 Li\n0.343049 0.000000 0.000000 Li\n0.656951 0.656951 0.000000 Li\n0.000000 0.343049 0.000000 Li\n0.666667 0.333333 0.509067 Mn\n0.333333 0.666667 0.490933 Mn\n0.000000 0.000000 0.000000 Mn\n0.790784 0.895392 0.215665 F\n0.895392 0.790784 0.784335 F\n0.895392 0.104608 0.784335 F\n0.232668 0.767332 0.726101 F\n0.232668 0.465336 0.726101 F\n0.209216 0.104608 0.784335 F\n0.465336 0.232668 0.273899 F\n0.767332 0.534664 0.273899 F\n0.767332 0.232668 0.273899 F\n0.434786 0.565214 0.251092 F\n0.434786 0.869571 0.251092 F\n0.130429 0.565214 0.251092 F\n0.869571 0.434786 0.748908 F\n0.565214 0.130429 0.748908 F\n0.565214 0.434786 0.748908 F\n0.104608 0.895392 0.215665 F\n0.534664 0.767332 0.726101 F\n0.104608 0.209216 0.215665 F\n",
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{
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"structure_string": "Sb4 Te4 Os4\n1.0\n6.596528 0.000000 0.000000\n0.000000 6.695475 0.000000\n0.000000 2.736890 6.197721\nSb Te Os\n4 4 4\ndirect\n0.139573 0.860034 0.886050 Sb\n0.639573 0.139966 0.613950 Sb\n0.860427 0.139966 0.113950 Sb\n0.360427 0.860034 0.386050 Sb\n0.864795 0.653234 0.683033 Te\n0.364795 0.346766 0.816967 Te\n0.135205 0.346766 0.316967 Te\n0.635205 0.653234 0.183033 Te\n0.498483 0.723882 0.795861 Os\n0.998483 0.276118 0.704139 Os\n0.501517 0.276118 0.204139 Os\n0.001517 0.723882 0.295861 Os\n",
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{
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"structure_string": "Ba6 Mo2 N6\n1.0\n8.502351 0.000018 0.000000\n-4.251151 7.363289 0.000000\n0.000000 0.000000 5.634698\nBa Mo N\n6 2 6\ndirect\n0.911148 0.641299 0.250000 Ba\n0.730154 0.088860 0.250000 Ba\n0.358703 0.269850 0.250000 Ba\n0.088852 0.358701 0.750000 Ba\n0.269846 0.911140 0.750000 Ba\n0.641297 0.730150 0.750000 Ba\n0.666664 0.333329 0.750000 Mo\n0.333336 0.666671 0.250000 Mo\n0.874505 0.561770 0.750000 N\n0.687262 0.125504 0.750000 N\n0.438241 0.312733 0.750000 N\n0.125495 0.438230 0.250000 N\n0.312738 0.874496 0.250000 N\n0.561759 0.687267 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N",
"density": 5.177417887037368,
"density_atomic": 0.039686791021618414,
"volume": 352.7622072637175,
"volume_molar": 15.174169049645725,
"formula_full": "Ba6 Mo2 N6",
"formula_reduced": "Ba3MoN3",
"formula_anonymous": "AB3C3",
"energy": -95.14802988,
"energy_per_atom": -6.796287848571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.98202988,
"band_gap": 0.2958000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.940000Z",
"spacegroup": 176
}
]
}