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{
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"structure_string": "Mg2 Co2 P2 O10\n1.0\n5.420128 -0.237313 -0.100810\n-1.427334 4.899628 0.274326\n-1.677044 -1.599404 6.012222\nMg Co P O\n2 2 2 10\ndirect\n0.776413 0.618920 0.224355 Mg\n0.233718 0.372575 0.746546 Mg\n0.505067 0.995733 0.485440 Co\n0.505095 0.995755 0.985435 Co\n0.158783 0.283033 0.240242 P\n0.851378 0.708468 0.730655 P\n0.350481 0.325458 0.093494 O\n0.132230 -0.008130 0.305788 O\n0.659684 0.666047 0.877405 O\n0.877909 0.999621 0.665094 O\n0.750110 0.475452 0.518822 O\n0.132815 0.702026 0.867646 O\n0.260075 0.516042 0.452082 O\n0.877362 0.289504 0.103252 O\n0.435793 0.101328 0.728117 O\n0.574364 0.890198 0.242758 O\n",
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{
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"structure_string": "Mg4 Co2 Ir2 O12\n1.0\n0.000000 5.009023 -0.012676\n5.221638 0.000000 0.000000\n0.000000 -4.975838 -7.375846\nMg Co Ir O\n4 2 2 12\ndirect\n0.235813 0.936769 0.247384 Mg\n0.764187 0.436769 0.252616 Mg\n0.235813 0.563231 0.747385 Mg\n0.764187 0.063231 0.752617 Mg\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500001 Ir\n0.500000 0.000000 0.000000 Ir\n0.104294 0.809430 0.931391 O\n0.244303 0.321013 0.929406 O\n0.895707 0.309429 0.568611 O\n0.621135 0.070121 0.255131 O\n0.378865 0.929879 0.744870 O\n0.895707 0.190571 0.068610 O\n0.755697 0.678987 0.070595 O\n0.244303 0.178987 0.429406 O\n0.755697 0.821013 0.570596 O\n0.621135 0.429879 0.755132 O\n0.104293 0.690571 0.431390 O\n0.378865 0.570121 0.244870 O\n",
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"formula_full": "Mg4 Co2 Ir2 O12",
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{
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"structure_string": "Mg1 Co1 Cu3 Se4\n1.0\n5.715249 -0.000000 0.000000\n0.000000 5.715249 0.000000\n-0.000000 -0.000000 5.715249\nMg Co Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.242747 0.242747 0.242747 Se\n0.757253 0.757253 0.242747 Se\n0.242747 0.757253 0.757253 Se\n0.757253 0.242747 0.757253 Se\n",
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{
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"created_at": "2022-09-04T14:38:36.144901Z",
"updated_at": "2022-09-04T14:38:36.144927Z",
"structure_string": "Mg1 Cd3 C4 O12\n1.0\n4.765047 -0.012372 9.910251\n2.248938 4.200965 9.910251\n-0.020718 -0.012372 10.996287\nMg Cd C O\n1 3 4 12\ndirect\n0.500000 0.500001 0.499999 Mg\n0.000000 0.000000 0.000000 Cd\n0.754735 0.754736 0.754734 Cd\n0.245265 0.245266 0.245265 Cd\n0.870833 0.870835 0.870832 C\n0.376725 0.376726 0.376725 C\n0.129167 0.129167 0.129167 C\n0.623274 0.623276 0.623273 C\n0.361464 0.889887 0.618532 O\n0.848528 0.374301 0.164101 O\n0.889886 0.618535 0.361463 O\n0.374300 0.164103 0.848527 O\n0.638536 0.110115 0.381466 O\n0.381467 0.638537 0.110113 O\n0.110114 0.381468 0.638535 O\n0.625700 0.835899 0.151471 O\n0.164102 0.848529 0.374300 O\n0.835898 0.151473 0.625699 O\n0.151472 0.625701 0.835897 O\n0.618533 0.361466 0.889885 O\n",
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{
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"structure_string": "Mg1 Cd1 C2 O6\n1.0\n4.393786 -0.013472 3.910715\n1.746425 4.031815 3.910715\n-0.020586 -0.013472 5.882059\nMg Cd C O\n1 1 2 6\ndirect\n0.500000 0.500001 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.244728 0.244728 0.244728 C\n0.755272 0.755274 0.755272 C\n0.963530 0.275023 0.496735 O\n0.275021 0.496736 0.963530 O\n0.496735 0.963531 0.275022 O\n0.036470 0.724979 0.503265 O\n0.724979 0.503266 0.036470 O\n0.503265 0.036471 0.724979 O\n",
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{
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"created_at": "2022-09-04T14:37:14.281399Z",
"updated_at": "2022-09-04T14:37:14.281418Z",
"structure_string": "Mg4 Bi2 P2 O12\n1.0\n5.325140 -0.000000 -0.000000\n-0.000000 6.565559 -2.858823\n0.000000 -0.009502 7.160958\nMg Bi P O\n4 2 2 12\ndirect\n0.250000 0.900617 0.708845 Mg\n0.250000 0.291155 0.099383 Mg\n0.750000 0.099383 0.291155 Mg\n0.750000 0.708845 0.900618 Mg\n0.750000 0.599006 0.400995 Bi\n0.250000 0.400994 0.599006 Bi\n0.250000 0.802268 0.197733 P\n0.750000 0.197733 0.802268 P\n0.750000 0.431557 0.893768 O\n0.007538 0.876346 0.123655 O\n0.500000 0.673103 0.673104 O\n0.000000 0.673103 0.673104 O\n0.250000 0.568444 0.106233 O\n0.507538 0.123655 0.876346 O\n0.750000 0.106233 0.568444 O\n0.250000 0.893767 0.431557 O\n0.992462 0.123655 0.876346 O\n0.000000 0.326897 0.326897 O\n0.500000 0.326897 0.326897 O\n0.492462 0.876346 0.123655 O\n",
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{
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"created_at": "2022-09-04T14:37:17.079142Z",
"updated_at": "2022-09-04T14:37:17.079166Z",
"structure_string": "Mg2 Bi2 P2 O12\n1.0\n0.000000 6.233951 0.149378\n5.206130 0.000000 0.000000\n0.000000 -2.849038 -7.369461\nMg Bi P O\n2 2 2 12\ndirect\n0.878826 0.250000 0.082847 Mg\n0.121173 0.750000 0.917153 Mg\n0.765741 0.750000 0.440843 Bi\n0.234258 0.250000 0.559156 Bi\n0.384502 0.250000 0.177928 P\n0.615497 0.750000 0.822071 P\n0.488339 0.750000 0.608786 O\n0.220000 0.016155 0.119597 O\n0.983197 0.476358 0.328553 O\n0.983197 0.023642 0.328553 O\n0.511660 0.250000 0.391213 O\n0.559111 0.250000 0.087699 O\n0.440888 0.750000 0.912301 O\n0.780000 0.983845 0.880402 O\n0.780000 0.516155 0.880402 O\n0.016802 0.976358 0.671447 O\n0.016802 0.523642 0.671447 O\n0.220000 0.483845 0.119597 O\n",
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{
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"structure_string": "Mg4 Bi2 P2 O12\n1.0\n5.325204 -0.000000 -0.000000\n0.000000 6.565616 -2.858914\n-0.000000 -0.009563 7.161047\nMg Bi P O\n4 2 2 12\ndirect\n0.250000 0.900613 0.708842 Mg\n0.250000 0.291160 0.099388 Mg\n0.749999 0.099388 0.291160 Mg\n0.749999 0.708841 0.900613 Mg\n0.749999 0.599007 0.400994 Bi\n0.250000 0.400994 0.599007 Bi\n0.250000 0.802274 0.197727 P\n0.749999 0.197727 0.802274 P\n0.749999 0.431553 0.893779 O\n0.007539 0.876350 0.123653 O\n0.500000 0.673109 0.673109 O\n0.000000 0.673109 0.673109 O\n0.250000 0.568448 0.106222 O\n0.507539 0.123652 0.876350 O\n0.749999 0.106222 0.568448 O\n0.250000 0.893779 0.431553 O\n0.992460 0.123652 0.876350 O\n0.000000 0.326892 0.326892 O\n0.500000 0.326892 0.326892 O\n0.492461 0.876350 0.123653 O\n",
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{
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"structure_string": "Mg8 Bi4 P4 O24\n1.0\n5.327559 -0.000000 0.000000\n-0.000000 7.852421 0.000000\n0.000000 0.000000 11.939782\nMg Bi P O\n8 4 4 24\ndirect\n0.750000 0.810629 0.599115 Mg\n0.750000 0.296996 0.093230 Mg\n0.750000 0.203004 0.593230 Mg\n0.250000 0.310630 0.900885 Mg\n0.250000 0.796996 0.406770 Mg\n0.250000 0.703004 0.906770 Mg\n0.250000 0.189370 0.400885 Mg\n0.750000 0.689370 0.099115 Mg\n0.250000 0.489293 0.599047 Bi\n0.250000 0.010707 0.099047 Bi\n0.750000 0.510707 0.400952 Bi\n0.750000 0.989293 0.900952 Bi\n0.750000 0.979147 0.301740 P\n0.250000 0.479147 0.198260 P\n0.250000 0.020853 0.698260 P\n0.750000 0.520853 0.801740 P\n0.750000 0.378591 0.713506 O\n0.992832 0.993239 0.374956 O\n0.492832 0.006761 0.625044 O\n0.498104 0.174166 0.994170 O\n0.750000 0.698807 0.747351 O\n0.250000 0.198807 0.752649 O\n0.507168 0.993239 0.374956 O\n0.001896 0.174166 0.994170 O\n0.007168 0.493239 0.125044 O\n0.998104 0.674166 0.505830 O\n0.998104 0.825834 0.005830 O\n0.007168 0.006761 0.625044 O\n0.250000 0.621409 0.286494 O\n0.250000 0.301193 0.252649 O\n0.750000 0.121409 0.213506 O\n0.750000 0.801193 0.247351 O\n0.250000 0.878591 0.786494 O\n0.992832 0.506761 0.874956 O\n0.507168 0.506761 0.874956 O\n0.001896 0.325834 0.494170 O\n0.501897 0.674166 0.505830 O\n0.498104 0.325834 0.494170 O\n0.492832 0.493239 0.125044 O\n0.501897 0.825834 0.005830 O\n",
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{
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"structure_string": "Mg4 Bi2 As2 O12\n1.0\n5.457287 0.000000 0.000000\n-0.000000 6.695514 -3.005195\n0.000000 -0.034796 7.338930\nMg Bi As O\n4 2 2 12\ndirect\n0.250000 0.286247 0.104448 Mg\n0.750000 0.104448 0.286247 Mg\n0.250000 0.895551 0.713752 Mg\n0.750000 0.713752 0.895551 Mg\n0.250000 0.404988 0.595011 Bi\n0.750000 0.595011 0.404988 Bi\n0.250000 0.802418 0.197581 As\n0.750000 0.197581 0.802418 As\n0.492650 0.116431 0.883568 O\n0.500000 0.329044 0.329044 O\n0.750000 0.093414 0.548809 O\n0.500000 0.670955 0.670955 O\n0.000000 0.329044 0.329044 O\n0.250000 0.548809 0.093414 O\n0.250000 0.906585 0.451190 O\n0.000000 0.670955 0.670955 O\n0.992651 0.883568 0.116431 O\n0.007350 0.116431 0.883568 O\n0.507350 0.883568 0.116431 O\n0.750000 0.451190 0.906585 O\n",
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"structure_string": "Mg2 Bi2 As2 O12\n1.0\n0.000000 6.331666 0.585844\n5.675854 0.000000 0.000000\n0.000000 -2.925505 -6.924716\nMg Bi As O\n2 2 2 12\ndirect\n0.138560 0.750000 0.945325 Mg\n0.861440 0.250000 0.054676 Mg\n0.217895 0.250000 0.579570 Bi\n0.782105 0.750000 0.420432 Bi\n0.401313 0.250000 0.146111 As\n0.598687 0.750000 0.853890 As\n0.768734 0.517637 0.850053 O\n0.062747 0.525657 0.697322 O\n0.514635 0.750000 0.039266 O\n0.937253 0.474343 0.302679 O\n0.062747 0.974342 0.697322 O\n0.937253 0.025657 0.302679 O\n0.485366 0.250000 -0.039265 O\n0.231266 0.017637 0.149948 O\n0.666978 0.250000 0.378627 O\n0.768734 -0.017637 0.850053 O\n0.231266 0.482363 0.149948 O\n0.333022 0.750000 0.621375 O\n",
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"created_at": "2022-09-04T14:37:50.851369Z",
"updated_at": "2022-09-04T14:37:50.851385Z",
"structure_string": "Mg6 Be2 Al16 O32\n1.0\n2.863911 -4.960438 -0.000000\n2.863911 4.960438 0.000000\n-0.000000 -0.000000 18.476029\nMg Be Al O\n6 2 16 32\ndirect\n0.000000 0.000000 0.999908 Mg\n0.000000 0.000000 0.499908 Mg\n0.000000 0.000000 0.799367 Mg\n0.000000 0.000000 0.299367 Mg\n0.333333 0.666667 0.733742 Mg\n0.666667 0.333333 0.233742 Mg\n0.333333 0.666667 0.996655 Be\n0.666667 0.333333 0.496655 Be\n0.333333 0.666667 0.267083 Al\n0.666667 0.333333 0.767083 Al\n0.501541 0.498459 0.393589 Al\n0.498458 0.996917 0.893589 Al\n0.996917 0.498458 0.393589 Al\n0.666667 0.333333 0.049555 Al\n0.333333 0.666667 0.549555 Al\n0.003082 0.501541 0.893589 Al\n0.833176 0.666351 0.639232 Al\n0.333649 0.166824 0.639232 Al\n0.666351 0.833176 0.139232 Al\n0.166824 0.333649 0.139232 Al\n0.833176 0.166824 0.639232 Al\n0.498459 0.501541 0.893589 Al\n0.501541 0.003082 0.393589 Al\n0.166824 0.833176 0.139232 Al\n0.323217 0.161608 0.082580 O\n0.838392 0.161608 0.082580 O\n0.161608 0.838392 0.582580 O\n0.676783 0.838392 0.582580 O\n0.838392 0.676783 0.082580 O\n0.000000 0.000000 0.191495 O\n0.519163 0.480836 0.699831 O\n0.480836 0.961673 0.199831 O\n0.961673 0.480836 0.699831 O\n0.480836 0.519163 0.199831 O\n0.038327 0.519164 0.199831 O\n0.519164 0.038327 0.699831 O\n0.161608 0.323217 0.582580 O\n0.000000 0.000000 0.691495 O\n0.666667 0.333333 0.951705 O\n0.814446 0.628892 0.834449 O\n0.185258 0.814742 0.952698 O\n0.814742 0.629483 0.452698 O\n0.370517 0.185258 0.452698 O\n0.629483 0.814742 0.952698 O\n0.185258 0.370517 0.952698 O\n0.814742 0.185258 0.452698 O\n0.333333 0.666667 0.838638 O\n0.666667 0.333333 0.338638 O\n0.371107 0.185554 0.834449 O\n0.185554 0.371107 0.334449 O\n0.333333 0.666667 0.083817 O\n0.628892 0.814446 0.334449 O\n0.185554 0.814446 0.334449 O\n0.814446 0.185554 0.834449 O\n0.333333 0.666667 0.451705 O\n0.666667 0.333333 0.583817 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Be",
"Al",
"O"
],
"chemical_system": "Al-Be-Mg-O",
"density": 3.5034042926138915,
"density_atomic": 0.10667676883829647,
"volume": 524.9502830825924,
"volume_molar": 5.645222315580746,
"formula_full": "Mg6 Be2 Al16 O32",
"formula_reduced": "Mg3BeAl8O16",
"formula_anonymous": "AB3C8D16",
"energy_above_hull": 2.2373650589285714,
"spacegroup": 186
}
]
}