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{
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"structure_string": "Sr4 Cu2 B4 O12\n1.0\n0.000000 5.746031 -0.036917\n8.890636 0.000000 0.000000\n0.000000 -2.720921 -5.370465\nSr Cu B O\n4 2 4 12\ndirect\n0.327244 0.895713 0.662016 Sr\n0.672756 0.395713 0.837984 Sr\n0.672756 0.104288 0.337984 Sr\n0.327244 0.604288 0.162016 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.800982 0.747979 0.660791 B\n0.199018 0.247978 0.839208 B\n0.199018 0.252022 0.339209 B\n0.800982 0.752022 0.160791 B\n0.413617 0.163485 0.883557 O\n0.586383 0.663485 0.616442 O\n0.034919 0.686779 0.688038 O\n0.965081 0.186779 0.811961 O\n0.965081 0.313221 0.311961 O\n0.791591 0.594300 0.178955 O\n0.791591 0.905701 0.678954 O\n0.208409 0.405701 0.821045 O\n0.208409 0.094299 0.321045 O\n0.413617 0.336515 0.383558 O\n0.034919 0.813222 0.188039 O\n0.586383 0.836515 0.116442 O\n",
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"updated_at": "2022-09-04T14:35:52.340405Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924649 2.924649 6.364967\n2.924649 -2.924649 6.364967\n2.924649 2.924649 -6.364967\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.228192 0.228192 0.000000 B\n0.771808 0.771808 0.000000 B\n0.521808 0.021808 0.500000 B\n0.978192 0.478192 0.500000 B\n0.591882 0.077272 0.738325 H\n0.338947 0.853558 0.261675 H\n0.827272 0.841882 0.238325 H\n0.603558 0.588947 0.761675 H\n0.411053 0.172728 0.014610 H\n0.158118 0.396442 0.985390 H\n0.785411 0.320558 0.258360 H\n0.472951 0.214590 0.535149 H\n0.679442 0.937803 0.464852 H\n0.922729 0.661053 0.514610 H\n0.687802 0.929442 0.964852 H\n0.964590 0.722951 0.035149 H\n0.277049 0.312198 0.241640 H\n0.070558 0.035410 0.758360 H\n0.062198 0.527049 0.741640 H\n0.146442 0.408118 0.485390 H\n",
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{
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"created_at": "2022-09-04T14:35:53.990137Z",
"updated_at": "2022-09-04T14:35:53.990161Z",
"structure_string": "Cd2 P4 H8 O8\n1.0\n5.202972 0.000000 -1.877546\n-0.472320 6.343765 -1.308870\n-0.041444 0.026906 8.033048\nCd P H O\n2 4 8 8\ndirect\n0.175763 0.750001 0.000000 Cd\n0.824236 0.250000 -0.000000 Cd\n0.545767 0.772532 0.713167 P\n0.832600 0.727469 0.286833 P\n0.454233 0.227469 0.286833 P\n0.167400 0.272532 0.713167 P\n0.614478 0.566283 0.659177 H\n0.077582 0.356543 0.554318 H\n0.385522 0.433719 0.340823 H\n0.044700 0.066282 0.659178 H\n0.476736 0.856543 0.554318 H\n0.922418 0.643459 0.445682 H\n0.523264 0.143458 0.445682 H\n0.955301 0.933719 0.340823 H\n0.690215 0.237128 0.232796 O\n0.457419 0.262873 0.767204 O\n0.939414 0.604928 0.146373 O\n0.206959 0.104928 0.146374 O\n0.060586 0.395073 0.853627 O\n0.542581 0.737128 0.232796 O\n0.309785 0.762874 0.767204 O\n0.793041 0.895073 0.853627 O\n",
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{
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"structure_string": "Au6 F16\n1.0\n0.000000 5.260150 0.072684\n10.830694 0.000000 0.000000\n0.000000 -5.131250 -5.799724\nAu F\n6 16\ndirect\n0.638833 0.320024 0.955434 Au\n0.361167 0.820024 0.544565 Au\n0.361167 0.679975 0.044566 Au\n0.638833 0.179976 0.455435 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.919135 0.231916 0.250235 F\n0.080866 0.731916 0.249765 F\n0.080865 0.768083 0.749765 F\n0.919134 0.268083 0.750235 F\n0.448974 0.156148 0.799602 F\n0.551025 0.656148 0.700398 F\n0.551026 0.843851 0.200398 F\n0.673771 0.902995 0.856682 F\n0.326229 0.402995 0.643318 F\n0.673771 0.597005 0.356682 F\n0.841619 0.022202 0.608233 F\n0.158380 0.522202 0.891766 F\n0.158381 0.977798 0.391767 F\n0.841620 0.477798 0.108234 F\n0.448975 0.343851 0.299602 F\n0.326229 0.097005 0.143318 F\n",
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{
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"structure_string": "Eu2 Al4 Cl16\n1.0\n6.800734 0.000000 0.000000\n0.000000 6.444818 -0.346929\n0.000000 0.285827 12.999106\nEu Al Cl\n2 4 16\ndirect\n0.175887 0.500000 0.250000 Eu\n0.824112 0.500001 0.750000 Eu\n0.258048 0.665561 0.912429 Al\n0.258048 0.334440 0.587571 Al\n0.741952 0.334440 0.087571 Al\n0.741952 0.665561 0.412429 Al\n0.845572 0.645287 0.128530 Cl\n0.154427 0.354714 0.871470 Cl\n0.154427 0.645287 0.628530 Cl\n0.491510 0.233518 0.178309 Cl\n0.491510 0.766483 0.321692 Cl\n0.508489 0.766483 0.821692 Cl\n0.508489 0.233518 0.678309 Cl\n0.001459 0.840974 0.371338 Cl\n0.998540 0.840975 0.871339 Cl\n0.660984 0.289085 0.926976 Cl\n0.660984 0.710916 0.573024 Cl\n0.339015 0.710916 0.073024 Cl\n0.339015 0.289085 0.426976 Cl\n0.845572 0.354714 0.371470 Cl\n0.001459 0.159026 0.128662 Cl\n0.998540 0.159026 0.628662 Cl\n",
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"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
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"created_at": "2022-09-04T14:35:54.448267Z",
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"structure_string": "Ba8 Br12 O2\n1.0\n10.135893 -0.000000 0.000000\n0.000000 10.135893 0.000000\n-0.000000 -0.000000 7.627844\nBa Br O\n8 12 2\ndirect\n0.500000 0.733398 0.840103 Ba\n0.233398 0.000000 0.340103 Ba\n0.766602 0.000000 0.340103 Ba\n0.500000 0.266602 0.840103 Ba\n0.000000 0.233398 0.659896 Ba\n0.733398 0.500000 0.159897 Ba\n0.266602 0.500000 0.159897 Ba\n0.000000 0.766602 0.659896 Ba\n0.701581 0.701581 0.500000 Br\n0.298418 0.701581 0.500000 Br\n0.000000 0.500000 0.900214 Br\n0.000000 0.500000 0.400215 Br\n0.701581 0.298418 0.500000 Br\n0.298418 0.298418 0.500000 Br\n0.500000 0.000000 0.599785 Br\n0.798418 0.201582 0.000000 Br\n0.500000 0.000000 0.099785 Br\n0.798418 0.798418 0.000000 Br\n0.201582 0.798418 0.000000 Br\n0.201582 0.201582 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"created_at": "2022-09-04T14:36:05.113860Z",
"updated_at": "2022-09-04T14:36:05.113887Z",
"structure_string": "Y6 Al4 Ni12\n1.0\n7.298979 -0.000000 -2.580579\n-3.649490 6.321102 -2.580579\n0.000000 0.000000 7.741737\nY Al Ni\n6 4 12\ndirect\n0.293693 -0.000000 0.293693 Y\n0.706307 -0.000000 0.706307 Y\n0.706307 0.706307 -0.000000 Y\n-0.000000 0.706307 0.706307 Y\n0.293693 0.293693 -0.000000 Y\n-0.000000 0.293693 0.293693 Y\n-0.000000 -0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Al\n-0.000000 0.500000 -0.000000 Al\n0.333969 0.666985 0.666985 Ni\n0.666985 -0.000000 0.333015 Ni\n0.666985 0.333015 -0.000000 Ni\n-0.000000 0.333015 0.666985 Ni\n0.666031 0.333015 0.333015 Ni\n0.333015 -0.000000 0.666985 Ni\n0.333015 0.333015 0.666031 Ni\n0.333015 0.666031 0.333015 Ni\n0.333015 0.666985 -0.000000 Ni\n0.666985 0.666985 0.333969 Ni\n-0.000000 0.666985 0.333015 Ni\n0.666985 0.333969 0.666985 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Y",
"density": 6.2560214958781115,
"density_atomic": 0.0615927159452824,
"volume": 357.18509343774207,
"volume_molar": 9.777358682071979,
"formula_full": "Y6 Al4 Ni12",
"formula_reduced": "Y3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.961431486363636,
"spacegroup": 229
}
]
}