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{
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{
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"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.099046 0.400207 0.373797\n0.568822 9.384424 0.679081\n0.371406 0.478324 5.832108\nCa Sm Tm O\n1 4 4 12\ndirect\n0.298595 0.118003 0.384906 Ca\n0.972413 0.169697 0.965334 Sm\n0.437526 0.727551 0.484364 Sm\n0.611721 0.301123 0.569782 Sm\n0.947949 0.741829 0.026181 Sm\n0.895824 0.942414 0.481831 Tm\n0.053750 0.516697 0.525460 Tm\n0.458007 0.949597 0.917148 Tm\n0.533857 0.511144 0.016959 Tm\n0.039661 0.725020 0.624570 O\n0.244483 0.618996 0.208999 O\n0.163671 0.944242 0.171919 O\n0.374803 0.497273 0.694900 O\n0.311730 0.170732 0.759133 O\n0.471086 0.310465 0.236329 O\n0.608510 0.736491 0.830286 O\n0.676764 0.889314 0.238859 O\n0.766682 0.562684 0.289465 O\n0.758042 0.052942 0.778733 O\n0.836257 0.394405 0.795499 O\n0.934504 0.181884 0.353511 O\n",
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{
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"structure_string": "Ba2 Sr1 Cr1 O6\n1.0\n0.000000 -4.253983 -4.253983\n4.253983 0.000000 -4.253983\n4.253983 -4.253983 -0.000000\nBa Sr Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 0.000000 Cr\n0.781894 0.218106 0.218106 O\n0.218106 0.781894 0.781894 O\n0.781894 0.218106 0.781894 O\n0.218106 0.781894 0.218106 O\n0.781894 0.781894 0.218106 O\n0.218106 0.218106 0.781894 O\n",
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{
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"id": "mp-1196081",
"created_at": "2022-09-04T14:46:54.508547Z",
"structure_string": "Li4 B4 H16 C8 O24 F8\n1.0\n13.079428 0.000000 0.000000\n0.000000 5.685575 0.000000\n0.000000 2.603107 9.272372\nLi B H C O F\n4 4 16 8 24 8\ndirect\n0.748605 0.451956 0.297648 Li\n0.248605 0.048044 0.702352 Li\n0.251395 0.548044 0.702352 Li\n0.751395 0.951956 0.297648 Li\n0.618255 0.517593 0.823632 B\n0.118255 0.982407 0.176368 B\n0.381745 0.482407 0.176368 B\n0.881745 0.017593 0.823632 B\n0.601316 0.758916 0.163178 H\n0.101316 0.741084 0.836822 H\n0.398684 0.241084 0.836822 H\n0.898684 0.258916 0.163178 H\n0.698121 0.817317 0.062247 H\n0.198121 0.682683 0.937753 H\n0.301879 0.182683 0.937753 H\n0.801879 0.317317 0.062247 H\n0.901217 0.677406 0.396935 H\n0.401217 0.822594 0.603065 H\n0.098783 0.322594 0.603065 H\n0.598783 0.177406 0.396935 H\n0.921155 0.718866 0.231176 H\n0.421155 0.781134 0.768824 H\n0.078845 0.281134 0.768824 H\n0.578845 0.218866 0.231176 H\n0.658798 0.545013 0.585600 C\n0.158798 0.954987 0.414400 C\n0.341202 0.454987 0.414400 C\n0.841202 0.045013 0.585600 C\n0.580496 0.336912 0.639891 C\n0.080496 0.163088 0.360109 C\n0.419504 0.663088 0.360109 C\n0.919504 0.836912 0.639891 C\n0.678887 0.644926 0.690986 O\n0.178887 0.855074 0.309014 O\n0.321113 0.355074 0.309014 O\n0.821113 0.144926 0.690986 O\n0.554153 0.332803 0.773614 O\n0.054153 0.167197 0.226386 O\n0.445847 0.667197 0.226386 O\n0.945847 0.832803 0.773614 O\n0.693728 0.608792 0.463355 O\n0.193728 0.891208 0.536645 O\n0.306272 0.391208 0.536645 O\n0.806272 0.108792 0.463355 O\n0.546868 0.203632 0.570014 O\n0.046868 0.296368 0.429986 O\n0.453132 0.796368 0.429986 O\n0.953132 0.703632 0.570014 O\n0.675970 0.768840 0.162879 O\n0.175970 0.731160 0.837121 O\n0.324030 0.231160 0.837121 O\n0.824030 0.268840 0.162879 O\n0.866815 0.695132 0.303300 O\n0.366815 0.804868 0.696700 O\n0.133185 0.304868 0.696700 O\n0.633185 0.195132 0.303300 O\n0.683687 0.397735 0.934270 F\n0.183687 0.102265 0.065730 F\n0.316313 0.602265 0.065730 F\n0.816313 0.897735 0.934270 F\n0.555127 0.683453 0.865745 F\n0.055127 0.816547 0.134255 F\n0.444873 0.316547 0.134255 F\n0.944873 0.183453 0.865745 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Li",
"B",
"H",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-Li-O",
"density": 1.7319718902717345,
"density_atomic": 0.09281666994441932,
"volume": 689.5313098210119,
"volume_molar": 6.488210322139538,
"formula_full": "Li4 B4 H16 C8 O24 F8",
"formula_reduced": "LiBH4C2(O3F)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -417.27514862,
"energy_per_atom": -6.5199241971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.09114862,
"band_gap": 3.4009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.814000Z",
"spacegroup": 14
}
]
}