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"structure_string": "Fe8 O2 F14\n1.0\n-4.735764 4.735764 6.229330\n0.068575 4.814469 -3.122880\n-4.814469 -0.068575 -3.122880\nFe O F\n8 2 14\ndirect\n0.619683 0.869326 0.869326 Fe\n0.880315 0.630673 0.630673 Fe\n0.498563 0.475592 0.475592 Fe\n0.250000 0.750000 0.750000 Fe\n0.750000 0.250000 0.250000 Fe\n0.112668 0.365071 0.365071 Fe\n0.387331 0.134928 0.134928 Fe\n0.001437 0.024407 0.024407 Fe\n0.965038 0.233004 0.233004 O\n0.534961 0.266995 0.266995 O\n0.004958 0.308361 0.710611 F\n0.495042 0.789389 0.191638 F\n0.250000 0.042956 0.457044 F\n0.772199 0.016836 0.016836 F\n0.023594 0.791065 0.791065 F\n0.269830 0.518885 0.518885 F\n0.495042 0.191638 0.789389 F\n0.476406 0.708934 0.708934 F\n0.230169 0.981114 0.981114 F\n0.749999 0.946144 0.553855 F\n0.250000 0.457044 0.042956 F\n0.749999 0.553855 0.946144 F\n0.727800 0.483163 0.483163 F\n0.004958 0.710611 0.308361 F\n",
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{
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"structure_string": "Sr2 Cd22\n1.0\n7.125361 -0.000000 3.223396\n3.562680 8.555003 1.611698\n0.036566 -0.000000 9.406221\nSr Cd\n2 22\ndirect\n0.375000 0.250000 0.750000 Sr\n0.625000 0.750000 0.250000 Sr\n0.449238 0.831428 0.927996 Cd\n0.791339 0.927996 0.831428 Cd\n0.280666 0.927996 0.668572 Cd\n0.550762 0.168572 0.072004 Cd\n0.449238 0.427996 0.331428 Cd\n0.719334 0.072004 0.331428 Cd\n0.791338 0.331428 0.427996 Cd\n0.280666 0.168572 0.427996 Cd\n0.500000 0.500000 0.000000 Cd\n0.550763 0.572004 0.668572 Cd\n0.875000 0.250000 0.750000 Cd\n0.877234 0.331428 0.072004 Cd\n0.125000 0.750000 0.250000 Cd\n0.122767 0.668572 0.927996 Cd\n0.877234 0.572004 0.831428 Cd\n0.208662 0.668572 0.572004 Cd\n0.122766 0.427996 0.168572 Cd\n0.208662 0.072004 0.168572 Cd\n0.000000 0.000000 0.000000 Cd\n0.719335 0.831428 0.572004 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n",
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{
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"structure_string": "Zr16 Cu8\n1.0\n7.506850 -0.000000 4.334082\n2.502284 7.077526 4.334082\n-0.000000 -0.000000 8.668163\nZr Cu\n16 8\ndirect\n0.940281 0.940283 0.309717 Zr\n0.500000 0.500000 -0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.500000 0.500000 Zr\n0.059717 0.690283 0.059718 Zr\n0.309717 0.940283 0.940282 Zr\n0.059717 0.690283 0.690282 Zr\n0.309717 0.940283 0.309717 Zr\n0.690282 0.059718 0.059718 Zr\n0.309718 0.309718 0.940282 Zr\n0.940282 0.309718 0.940282 Zr\n0.059718 0.059718 0.690282 Zr\n0.690282 0.059718 0.690282 Zr\n0.690282 0.690283 0.059718 Zr\n0.940282 0.309718 0.309717 Zr\n0.500000 0.500000 0.500000 Zr\n0.709407 0.371779 0.709407 Cu\n0.709407 0.709408 0.371778 Cu\n0.371778 0.709408 0.709407 Cu\n0.290593 0.290593 0.290593 Cu\n0.290593 0.290593 0.628221 Cu\n0.628221 0.290593 0.290592 Cu\n0.290592 0.628222 0.290592 Cu\n0.709407 0.709408 0.709407 Cu\n",
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{
"id": "jvasp-43125",
"created_at": "2022-09-04T14:36:11.231233Z",
"updated_at": "2022-09-04T14:36:11.231264Z",
"structure_string": "Cr3 Sb1 P4 O16\n1.0\n0.000000 4.807774 -0.002033\n5.774522 0.000000 0.000000\n0.000000 -0.037024 -9.962837\nCr Sb P O\n3 1 4 16\ndirect\n0.424195 0.500000 0.227436 Cr\n0.575302 0.000000 0.778409 Cr\n0.931958 0.000000 0.263323 Cr\n0.065383 0.500000 0.723115 Sb\n0.160919 0.000000 0.585106 P\n0.373089 0.000000 0.085527 P\n0.610728 0.500000 0.928653 P\n0.858824 0.500000 0.398307 P\n0.714611 0.288946 0.321988 O\n0.864728 0.000000 0.639486 O\n0.686296 0.000000 0.110316 O\n0.751098 0.712753 0.855519 O\n0.751098 0.287247 0.855519 O\n0.677853 0.500000 0.077457 O\n0.315604 0.000000 0.934371 O\n0.173763 0.500000 0.379922 O\n0.220128 0.792873 0.161741 O\n0.296996 0.500000 0.906449 O\n0.714611 0.711054 0.321988 O\n0.336888 0.202176 0.653513 O\n0.336888 0.797824 0.653513 O\n0.164426 0.000000 0.433157 O\n0.220128 0.207126 0.161741 O\n0.774483 0.500000 0.543443 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sb",
"density": 3.948111390437818,
"density_atomic": 0.0867695708496725,
"volume": 276.59466060492315,
"volume_molar": 6.940383248446976,
"formula_full": "Cr3 Sb1 P4 O16",
"formula_reduced": "Cr3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.4448931791666677,
"spacegroup": 6
}
]
}