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{
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{
"id": "mp-556968",
"created_at": "2022-09-04T14:41:05.305421Z",
"structure_string": "Rb8 Na24 Sn8 O32\n1.0\n-6.483256 6.483256 7.630935\n6.483256 -6.483256 7.630935\n6.483256 6.483256 -7.630935\nRb Na Sn O\n8 24 8 32\ndirect\n0.944972 0.939328 0.467070 Rb\n0.227902 0.194972 0.505644 Rb\n0.472258 0.477902 0.532930 Rb\n0.060672 0.527742 0.005644 Rb\n0.805028 0.310672 0.032930 Rb\n0.522098 0.055028 0.994356 Rb\n0.277742 0.772098 0.967070 Rb\n0.689328 0.722258 0.494356 Rb\n0.029782 0.658843 0.310397 Na\n0.667308 0.800593 0.860040 Na\n0.557268 0.917308 0.366715 Na\n0.408843 0.598446 0.129060 Na\n0.809447 0.442732 0.360040 Na\n0.840172 0.159991 0.363885 Na\n0.401554 0.530615 0.810397 Na\n0.909828 0.090009 0.136115 Na\n0.280615 0.970218 0.629060 Na\n0.192732 0.332692 0.133285 Na\n0.082692 0.449407 0.639960 Na\n0.840009 0.203894 0.680181 Na\n0.909991 0.046106 0.819819 Na\n0.796106 0.476287 0.636115 Na\n0.940553 0.807268 0.139960 Na\n0.953894 0.773713 0.863885 Na\n0.469385 0.279782 0.870940 Na\n0.199407 0.059447 0.866715 Na\n0.550593 0.190553 0.633285 Na\n0.720218 0.591157 0.189603 Na\n0.341157 0.651554 0.370940 Na\n0.348446 0.719385 0.689603 Na\n0.523713 0.159828 0.319819 Na\n0.226287 0.090172 0.180181 Na\n0.642614 0.856213 0.139488 Sn\n0.253126 0.892614 0.286402 Sn\n0.716725 0.503126 0.860512 Sn\n0.143787 0.283275 0.786402 Sn\n0.107386 0.393787 0.360512 Sn\n0.606213 0.966725 0.713598 Sn\n0.033275 0.746874 0.639488 Sn\n0.496874 0.357386 0.213598 Sn\n0.830437 0.941176 0.190273 O\n0.600088 0.372018 0.120610 O\n0.235954 0.162391 0.745122 O\n0.332731 0.759168 0.245122 O\n0.359836 0.169563 0.110740 O\n0.058824 0.249096 0.889260 O\n0.837609 0.582731 0.073563 O\n0.520522 0.399912 0.771931 O\n0.691176 0.000904 0.610740 O\n0.149912 0.877982 0.379390 O\n0.764473 0.019364 0.903799 O\n0.498591 0.770522 0.620610 O\n0.251409 0.479478 0.879390 O\n0.999096 0.609836 0.690273 O\n0.240832 0.485954 0.573563 O\n0.769364 0.365565 0.754891 O\n0.750904 0.640164 0.809727 O\n0.980636 0.884435 0.745109 O\n0.115565 0.860674 0.096201 O\n0.919563 0.308824 0.309727 O\n0.912391 0.667269 0.426437 O\n0.634435 0.389326 0.403799 O\n0.610674 0.014473 0.245109 O\n0.139326 0.235527 0.254891 O\n0.229478 0.850088 0.728069 O\n0.627982 0.748591 0.228069 O\n0.509168 0.764046 0.926437 O\n0.985527 0.230636 0.596201 O\n0.417269 0.490832 0.254878 O\n0.122018 0.501409 0.271931 O\n0.390164 0.080437 0.389260 O\n0.514046 0.087609 0.754878 O\n",
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{
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{
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"structure_string": "Cs16 Se64\n1.0\n10.434833 0.000000 0.000000\n0.000000 14.106465 0.000000\n0.000000 0.000000 19.727405\nCs Se\n16 64\ndirect\n0.967599 0.387799 0.250000 Cs\n0.032401 0.612201 0.750000 Cs\n0.967599 0.112201 0.750000 Cs\n0.032401 0.887799 0.250000 Cs\n0.649607 0.616010 0.250000 Cs\n0.350393 0.383990 0.750000 Cs\n0.649607 0.883990 0.750000 Cs\n0.350393 0.116010 0.250000 Cs\n0.882331 0.250000 0.500000 Cs\n0.117669 0.750000 0.000000 Cs\n0.117669 0.750000 0.500000 Cs\n0.882331 0.250000 0.000000 Cs\n0.401376 0.250000 0.500000 Cs\n0.598624 0.750000 0.000000 Cs\n0.598624 0.750000 0.500000 Cs\n0.401376 0.250000 0.000000 Cs\n0.183912 0.640024 0.250000 Se\n0.816088 0.359976 0.750000 Se\n0.183912 0.859976 0.750000 Se\n0.816088 0.140024 0.250000 Se\n0.313011 0.597581 0.345399 Se\n0.686989 0.402419 0.845399 Se\n0.313011 0.902419 0.654601 Se\n0.686989 0.097581 0.154601 Se\n0.686989 0.402419 0.654601 Se\n0.313011 0.597581 0.154601 Se\n0.686989 0.097581 0.345399 Se\n0.313011 0.902419 0.845399 Se\n0.300568 0.425978 0.343910 Se\n0.699432 0.574022 0.843910 Se\n0.300568 0.074022 0.656090 Se\n0.699432 0.925978 0.156090 Se\n0.699432 0.574022 0.656090 Se\n0.300568 0.425978 0.156090 Se\n0.699432 0.925978 0.343910 Se\n0.300568 0.074022 0.843910 Se\n0.455844 0.387373 0.250000 Se\n0.544156 0.612627 0.750000 Se\n0.455844 0.112627 0.750000 Se\n0.544156 0.887373 0.250000 Se\n0.648409 0.335477 0.351089 Se\n0.351591 0.664523 0.851089 Se\n0.648409 0.164523 0.648911 Se\n0.351591 0.835477 0.148911 Se\n0.351591 0.664523 0.648911 Se\n0.648409 0.335477 0.148911 Se\n0.351591 0.835477 0.351089 Se\n0.648409 0.164523 0.851089 Se\n0.604324 0.457717 0.430320 Se\n0.395676 0.542283 0.930320 Se\n0.604324 0.042283 0.569680 Se\n0.395676 0.957717 0.069680 Se\n0.395676 0.542283 0.569680 Se\n0.604324 0.457717 0.069680 Se\n0.395676 0.957717 0.430320 Se\n0.604324 0.042283 0.930320 Se\n0.806290 0.510489 0.476043 Se\n0.193710 0.489511 0.976043 Se\n0.806290 0.989511 0.523957 Se\n0.193710 0.010489 0.023957 Se\n0.193710 0.489511 0.523957 Se\n0.806290 0.510489 0.023957 Se\n0.193710 0.010489 0.476043 Se\n0.806290 0.989511 0.976043 Se\n0.923238 0.584838 0.387093 Se\n0.076762 0.415162 0.887093 Se\n0.923238 0.915162 0.612907 Se\n0.076762 0.084838 0.112907 Se\n0.076762 0.415162 0.612907 Se\n0.923238 0.584838 0.112907 Se\n0.076762 0.084838 0.387093 Se\n0.923238 0.915162 0.887093 Se\n0.854987 0.745752 0.374128 Se\n0.145013 0.254248 0.874128 Se\n0.854987 0.754248 0.625872 Se\n0.145013 0.245752 0.125872 Se\n0.145013 0.254248 0.625872 Se\n0.854987 0.745752 0.125872 Se\n0.145013 0.245752 0.374128 Se\n0.854987 0.754248 0.874128 Se\n",
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{
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"Bi",
"O"
],
"chemical_system": "Bi-K-Mg-O",
"density": 4.056871980296191,
"density_atomic": 0.0925923875621497,
"volume": 345.60076527372206,
"volume_molar": 6.503926422631481,
"formula_full": "K1 Mg14 Bi1 O16",
"formula_reduced": "KMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -192.91851581,
"energy_per_atom": -6.0287036190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.92651581,
"band_gap": 3.12,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.160000Z",
"spacegroup": 123
}
]
}