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{
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"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",
"nsites": 72,
"nelements": 4,
"elements": [
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],
"chemical_system": "Na-O-Rb-Sn",
"density": 3.490851259747979,
"density_atomic": 0.05611880435655688,
"volume": 1282.9924091493508,
"volume_molar": 10.73105678042903,
"formula_full": "Rb8 Na24 Sn8 O32",
"formula_reduced": "RbNa3SnO4",
"formula_anonymous": "ABC3D4",
"energy": -363.79190055,
"energy_per_atom": -5.0526652854166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.80790055,
"band_gap": 2.5699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.200000Z",
"spacegroup": 88
},
{
"id": "mp-1189372",
"created_at": "2022-09-04T14:41:05.315111Z",
"structure_string": "Te2 H4 N2 F10\n1.0\n9.439133 0.000000 0.000000\n0.000000 5.386956 0.000000\n0.000000 2.024224 5.071754\nTe H N F\n2 4 2 10\ndirect\n0.146756 0.481858 0.251308 Te\n0.646756 0.518142 0.748692 Te\n0.320363 0.105545 0.423665 H\n0.820363 0.894455 0.576335 H\n0.276374 0.214026 0.663031 H\n0.776374 0.785974 0.336969 H\n0.305041 0.273462 0.468086 N\n0.805041 0.726538 0.531914 N\n0.272601 0.727454 0.015790 F\n0.772601 0.272546 0.984210 F\n0.138376 0.696190 0.456839 F\n0.638376 0.303810 0.543161 F\n0.003760 0.699563 0.038706 F\n0.503760 0.300437 0.961294 F\n0.146348 0.286090 0.025617 F\n0.646348 0.713910 0.974383 F\n0.995781 0.268063 0.448802 F\n0.495781 0.731937 0.551198 F\n",
"nsites": 18,
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"elements": [
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"N",
"F"
],
"chemical_system": "F-H-N-Te",
"density": 3.0728572450423917,
"density_atomic": 0.06979732700125132,
"volume": 257.889532068718,
"volume_molar": 8.6280392369353,
"formula_full": "Te2 H4 N2 F10",
"formula_reduced": "TeH2NF5",
"formula_anonymous": "ABC2D5",
"energy": -85.63218075,
"energy_per_atom": -4.7573433750000005,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -80.29018075,
"band_gap": 2.724,
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"updated_at": "2021-11-28T01:35:16.992000Z",
"spacegroup": 4
},
{
"id": "mp-28327",
"created_at": "2022-09-04T14:41:05.319544Z",
"structure_string": "Li4 Ga4 Br12\n1.0\n10.620692 0.000000 0.000000\n0.000000 6.696748 0.000000\n0.000000 0.521041 8.139741\nLi Ga Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.250000 0.030471 0.961932 Ga\n0.750000 0.865188 0.757093 Ga\n0.750000 0.969529 0.038068 Ga\n0.250000 0.134812 0.242907 Ga\n0.569243 0.666232 0.686021 Br\n0.430757 0.333768 0.313979 Br\n0.930757 0.666232 0.686021 Br\n0.750000 0.327459 0.069017 Br\n0.069766 0.176466 0.812259 Br\n0.569766 0.823534 0.187741 Br\n0.930234 0.823534 0.187741 Br\n0.430234 0.176466 0.812259 Br\n0.069243 0.333768 0.313979 Br\n0.750000 0.130192 0.540882 Br\n0.250000 0.869808 0.459118 Br\n0.250000 0.672541 0.930983 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Ga-Li",
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"volume": 578.9317358429157,
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"formula_full": "Li4 Ga4 Br12",
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"total_magnetization": 3.17e-05,
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"updated_at": "2021-11-28T01:34:58.829000Z",
"spacegroup": 11
}
]
}