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{
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"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
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"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.319990 -0.016608 -0.231706\n-0.246115 6.348508 -0.236927\n-0.016924 -0.017507 6.323961\nCa Mn Co O\n6 2 2 12\ndirect\n0.884778 0.249954 0.615200 Ca\n0.612603 0.887735 0.246429 Ca\n0.253630 0.612276 0.887408 Ca\n0.115202 0.750021 0.384783 Ca\n0.387427 0.112259 0.753595 Ca\n0.746396 0.387711 0.112614 Ca\n0.499958 0.500024 0.500011 Mn\n0.000013 0.000028 0.999964 Mn\n0.756860 0.749880 0.743277 Co\n0.243228 0.249992 0.256796 Co\n0.911136 0.713023 0.042279 O\n0.209627 0.417892 0.544214 O\n0.418536 0.549480 0.213419 O\n0.542317 0.213056 0.411146 O\n0.581416 0.450490 0.786606 O\n0.955756 0.082142 0.290317 O\n0.790328 0.582197 0.455826 O\n0.088837 0.286979 0.957695 O\n0.286585 0.950521 0.081477 O\n0.044280 0.917951 0.709635 O\n0.457661 0.786949 0.588836 O\n0.713444 0.049455 0.918478 O\n",
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{
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"created_at": "2022-09-04T14:38:43.804490Z",
"updated_at": "2022-09-04T14:38:43.804528Z",
"structure_string": "Li4 V6 O12\n1.0\n4.948832 -0.022917 0.653787\n-0.768218 6.495269 -0.797132\n0.032849 -0.080043 6.588369\nLi V O\n4 6 12\ndirect\n-0.000019 0.669869 0.669861 Li\n0.500019 0.169861 0.169870 Li\n-0.000034 0.330122 0.330149 Li\n0.500034 0.830147 0.830121 Li\n0.750009 0.249969 0.749972 V\n0.249993 0.750032 0.250029 V\n0.750002 0.907118 0.407116 V\n0.750002 0.592808 0.092806 V\n0.249998 0.092886 0.592886 V\n0.249997 0.407190 0.907190 V\n0.127421 0.031566 0.313436 O\n0.627420 0.531526 0.813378 O\n0.872585 0.968434 0.686573 O\n0.372574 0.468475 0.186615 O\n0.372578 0.813438 0.531563 O\n0.384754 0.132920 0.867131 O\n0.115253 0.367134 0.632917 O\n0.615254 0.867078 0.132872 O\n0.884739 0.632868 0.367083 O\n0.127425 0.686618 0.968473 O\n0.872580 0.313374 0.031531 O\n0.627415 0.186569 0.468438 O\n",
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{
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"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.415412 0.001241 0.250216\n0.701924 5.949435 2.606828\n-0.030286 0.016003 6.506179\nCa Ni P O\n2 2 4 14\ndirect\n0.127343 0.738717 0.801606 Ca\n0.872656 0.261282 0.198396 Ca\n0.354331 0.898974 0.220189 Ni\n0.645668 0.101025 0.779813 Ni\n0.375469 0.362435 0.324215 P\n0.624530 0.637563 0.675787 P\n0.859757 0.766230 0.254791 P\n0.140242 0.233769 0.745211 P\n0.730494 0.796708 0.745224 O\n0.269504 0.203290 0.254778 O\n0.326419 0.049695 0.864525 O\n0.774220 0.598535 0.484677 O\n0.938843 0.618303 0.134772 O\n0.621247 0.397253 0.853530 O\n0.378751 0.602746 0.146471 O\n0.409098 0.744424 0.562006 O\n0.590901 0.255575 0.437995 O\n0.031162 0.886612 0.304539 O\n0.968836 0.113387 0.695463 O\n0.225779 0.401464 0.515324 O\n0.061156 0.381696 0.865230 O\n0.673580 0.950304 0.135477 O\n",
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{
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"created_at": "2022-09-04T14:35:51.299537Z",
"updated_at": "2022-09-04T14:35:51.299561Z",
"structure_string": "La4 Zr4 O14\n1.0\n6.643415 -0.000000 3.835577\n2.214472 6.263472 3.835577\n-0.000000 -0.000000 7.671154\nLa Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 La\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000001 La\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.082188 0.667812 0.082188 O\n0.667812 0.082188 0.667812 O\n0.667812 0.082188 0.082188 O\n0.624999 0.625000 0.625000 O\n0.917812 0.332188 0.332188 O\n0.332187 0.917812 0.332188 O\n0.332187 0.332188 0.917812 O\n0.917811 0.917812 0.332189 O\n0.917812 0.332188 0.917813 O\n0.082188 0.667812 0.667812 O\n0.332187 0.917812 0.917813 O\n0.375000 0.375000 0.375000 O\n0.667812 0.667812 0.082189 O\n0.082188 0.082188 0.667812 O\n",
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{
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"created_at": "2022-09-04T14:35:56.713722Z",
"updated_at": "2022-09-04T14:35:56.713743Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n6.742267 0.043354 -0.133473\n-0.140490 6.759185 -0.251228\n0.041571 0.046502 6.765024\nSr Cu Ir O\n6 2 2 12\ndirect\n0.750000 0.603280 0.396719 Sr\n0.250000 0.396719 0.603280 Sr\n0.618970 0.743139 0.890333 Sr\n0.881031 0.109665 0.256860 Sr\n0.381030 0.256860 0.109666 Sr\n0.118970 0.890333 0.743139 Sr\n0.250000 0.803682 0.196317 Cu\n0.750000 0.196316 0.803682 Cu\n0.000000 0.500000 -0.000000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.073344 0.432617 0.280191 O\n0.426656 0.719807 0.567382 O\n0.717227 0.399860 0.035311 O\n0.782773 0.964688 0.600139 O\n0.282773 0.600138 0.964689 O\n0.539266 0.902319 0.216233 O\n0.039266 0.216232 0.902319 O\n0.460734 0.097680 0.783767 O\n0.960734 0.783766 0.097680 O\n0.573345 0.280191 0.432618 O\n0.217227 0.035310 0.399861 O\n0.926656 0.567381 0.719808 O\n",
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{
"id": "jvasp-96074",
"created_at": "2022-09-04T14:36:05.113860Z",
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"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",
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"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
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"structure_string": "Zr4 Cr8 Si10\n1.0\n4.780139 0.000000 -1.339835\n-0.879157 6.879335 -3.136574\n0.013540 0.006150 9.245289\nZr Cr Si\n4 8 10\ndirect\n0.641257 0.263220 0.282514 Zr\n0.858743 0.980706 0.717486 Zr\n0.141257 0.019293 0.282514 Zr\n0.358743 0.736779 0.717486 Zr\n0.558534 0.308533 0.617067 Cr\n0.941466 0.691466 0.382932 Cr\n0.938830 0.686063 0.877660 Cr\n0.061170 0.313937 0.122340 Cr\n0.561169 0.808402 0.122340 Cr\n0.438830 0.191597 0.877660 Cr\n0.441466 0.691466 0.382933 Cr\n0.058533 0.308533 0.617067 Cr\n0.789600 0.580657 0.579201 Si\n0.564388 0.491621 0.128777 Si\n0.435611 0.508379 0.871223 Si\n0.935611 0.362844 0.871223 Si\n0.064388 0.637156 0.128777 Si\n0.710400 0.001456 0.420799 Si\n0.289600 0.998543 0.579201 Si\n0.250000 0.000000 -0.000000 Si\n0.210399 0.419342 0.420799 Si\n0.750000 0.000000 -0.000000 Si\n",
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"structure_string": "Ba2 Ga1 P4 H1 O14\n1.0\n4.812250 0.028956 -0.002488\n-2.024099 7.308031 0.013699\n-1.078113 -3.069548 7.975356\nBa Ga P H O\n2 1 4 1 14\ndirect\n0.144707 0.475161 0.740851 Ba\n0.855294 0.524839 0.259150 Ba\n0.000000 0.000000 0.000000 Ga\n0.456313 0.814811 0.138574 P\n0.626536 0.828159 0.624593 P\n0.373465 0.171841 0.375407 P\n0.543688 0.185189 0.861427 P\n0.000000 -0.000000 0.500000 H\n0.579978 0.041547 0.688131 O\n0.783803 0.865018 0.133452 O\n0.845956 0.850859 0.510811 O\n0.655912 0.391088 0.860140 O\n0.750815 0.792725 0.782894 O\n0.249186 0.207276 0.217106 O\n0.420022 0.958453 0.311869 O\n0.154045 0.149142 0.489190 O\n0.216198 0.134982 0.866548 O\n0.664384 0.329921 0.469050 O\n0.335617 0.670079 0.530950 O\n0.265366 0.839599 0.994158 O\n0.344089 0.608912 0.139860 O\n0.734635 0.160401 0.005842 O\n",
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"created_at": "2022-09-04T14:35:53.515646Z",
"updated_at": "2022-09-04T14:35:53.515662Z",
"structure_string": "Cd2 B4 H16\n1.0\n6.034284 -0.000000 0.000000\n0.000000 6.034284 0.000000\n0.000000 0.000000 5.789897\nCd B H\n2 4 16\ndirect\n0.000000 0.000000 0.996519 Cd\n0.500000 0.500000 0.496519 Cd\n0.273169 0.273169 0.224078 B\n0.726830 0.726830 0.224078 B\n0.773169 0.226831 0.724079 B\n0.226831 0.773169 0.724079 B\n0.699638 0.699638 0.019249 H\n0.300361 0.300361 0.019249 H\n0.365361 0.634638 0.791090 H\n0.634638 0.365361 0.791090 H\n0.865361 0.865361 0.291090 H\n0.134638 0.134638 0.291090 H\n0.198073 0.447915 0.303663 H\n0.052085 0.698072 0.803663 H\n0.947914 0.301927 0.803663 H\n0.800361 0.199639 0.519249 H\n0.301927 0.947914 0.803663 H\n0.698072 0.052085 0.803663 H\n0.552085 0.801927 0.303663 H\n0.447915 0.198073 0.303663 H\n0.801927 0.552085 0.303663 H\n0.199639 0.800361 0.519249 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"B",
"H"
],
"chemical_system": "B-Cd-H",
"density": 2.23841292582964,
"density_atomic": 0.10435189753632768,
"volume": 210.8251073473888,
"volume_molar": 5.77099305540039,
"formula_full": "Cd2 B4 H16",
"formula_reduced": "Cd(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.039364083333333,
"spacegroup": 102
}
]
}