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"spacegroup": 19
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{
"id": "mp-1194318",
"created_at": "2022-09-04T14:45:07.880507Z",
"structure_string": "Yb12 O16\n1.0\n3.407859 0.000000 0.000000\n0.000000 8.996145 0.000000\n0.000000 0.000000 11.828413\nYb O\n12 16\ndirect\n0.250000 0.744590 0.339597 Yb\n0.250000 0.244590 0.160403 Yb\n0.750000 0.255410 0.660403 Yb\n0.750000 0.755410 0.839597 Yb\n0.250000 0.403545 0.395488 Yb\n0.250000 0.903545 0.104512 Yb\n0.750000 0.596455 0.604512 Yb\n0.750000 0.096455 0.895488 Yb\n0.250000 0.428933 0.888757 Yb\n0.250000 0.928933 0.611243 Yb\n0.750000 0.571067 0.111243 Yb\n0.750000 0.071067 0.388757 Yb\n0.250000 0.211516 0.798009 O\n0.250000 0.711516 0.701991 O\n0.750000 0.788484 0.201991 O\n0.750000 0.288484 0.298009 O\n0.250000 0.160711 0.514576 O\n0.250000 0.660711 0.985424 O\n0.750000 0.839289 0.485424 O\n0.750000 0.339289 0.014576 O\n0.250000 0.005310 0.280281 O\n0.250000 0.505310 0.219719 O\n0.750000 0.994690 0.719719 O\n0.750000 0.494690 0.780281 O\n0.250000 0.412176 0.588943 O\n0.250000 0.912176 0.911057 O\n0.750000 0.587824 0.411057 O\n0.750000 0.087824 0.088943 O\n",
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{
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"structure_string": "Mo2 H2\n1.0\n1.464489 -2.536569 0.000000\n1.464489 2.536569 0.000000\n0.000000 0.000000 5.139776\nMo H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666667 0.333333 0.750000 H\n0.333333 0.666667 0.250000 H\n",
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{
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"created_at": "2022-09-04T14:45:07.934776Z",
"structure_string": "Ac1 H2\n1.0\n0.000000 2.950832 2.950832\n2.950832 0.000000 2.950832\n2.950832 2.950832 0.000000\nAc H\n1 2\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
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{
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},
{
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"id": "mp-556689",
"created_at": "2022-09-04T14:45:07.924263Z",
"structure_string": "K6 Zr6 F30\n1.0\n7.504419 0.000000 0.000000\n3.477714 7.889683 0.000000\n3.423323 1.536600 10.252708\nK Zr F\n6 6 30\ndirect\n0.716256 0.506220 0.767158 K\n0.745471 0.157175 0.071576 K\n0.223207 0.177581 0.579050 K\n0.776793 0.822419 0.420950 K\n0.254529 0.842825 0.928424 K\n0.283744 0.493780 0.232842 K\n0.766191 0.659194 0.080656 Zr\n0.740430 0.333231 0.431281 Zr\n0.259570 0.666769 0.568719 Zr\n0.281207 0.971948 0.254932 Zr\n0.233809 0.340806 0.919344 Zr\n0.718793 0.028052 0.745068 Zr\n0.628911 0.127479 0.556184 F\n0.979741 0.720917 0.112301 F\n0.326151 0.127268 0.060740 F\n0.819733 0.241280 0.622476 F\n0.035652 0.577001 0.598204 F\n0.389976 0.114856 0.801729 F\n0.008498 0.112291 0.386938 F\n0.664214 0.510436 0.024115 F\n0.578742 0.235698 0.861285 F\n0.685205 0.245447 0.298709 F\n0.991850 0.597777 0.898091 F\n0.059631 0.991570 0.177365 F\n0.610024 0.885144 0.198271 F\n0.592427 0.557792 0.535394 F\n0.345146 0.165529 0.282554 F\n0.407573 0.442208 0.464606 F\n0.673849 0.872732 0.939260 F\n0.020259 0.279083 0.887699 F\n0.008150 0.402223 0.101909 F\n0.180267 0.758720 0.377524 F\n0.654854 0.834471 0.717446 F\n0.685220 0.552192 0.276729 F\n0.991502 0.887709 0.613062 F\n0.421258 0.764302 0.138715 F\n0.314780 0.447808 0.723271 F\n0.964348 0.422999 0.401796 F\n0.940369 0.008430 0.822635 F\n0.335786 0.489564 0.975885 F\n0.314795 0.754553 0.701291 F\n0.371089 0.872521 0.443816 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"K",
"Zr",
"F"
],
"chemical_system": "F-K-Zr",
"density": 3.698059696329197,
"density_atomic": 0.06918852518235628,
"volume": 607.0370757188851,
"volume_molar": 8.703958848852153,
"formula_full": "K6 Zr6 F30",
"formula_reduced": "KZrF5",
"formula_anonymous": "ABC5",
"energy": -275.20107637,
"energy_per_atom": -6.552406580238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.34107637,
"band_gap": 5.5642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.838000Z",
"spacegroup": 2
}
]
}