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{
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{
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{
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{
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"structure_string": "K1 Mn8 O16\n1.0\n5.594076 0.000643 -1.164991\n-1.401186 6.925089 0.289671\n0.013291 0.006060 7.073831\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575255 0.818875 0.481713 Mn\n0.075783 0.818267 0.485138 Mn\n0.924216 0.181733 0.514862 Mn\n0.424745 0.181125 0.518287 Mn\n0.166978 0.485426 0.181710 Mn\n0.665571 0.481817 0.181095 Mn\n0.334429 0.518183 0.818905 Mn\n0.833022 0.514574 0.818290 Mn\n0.167150 0.291333 0.374842 O\n0.667392 0.293784 0.378213 O\n0.021710 0.374770 0.708831 O\n0.520182 0.377274 0.707127 O\n0.479818 0.622726 0.292873 O\n0.978290 0.625230 0.291168 O\n0.349411 0.356139 0.046259 O\n0.326456 0.953977 0.356091 O\n0.148446 0.645021 0.953220 O\n0.650589 0.643861 0.953741 O\n0.832850 0.708666 0.625158 O\n0.828243 0.953683 0.355031 O\n0.171757 0.046317 0.644969 O\n0.673544 0.046023 0.643909 O\n0.851554 0.354978 0.046780 O\n0.332608 0.706216 0.621787 O\n",
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{
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"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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{
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"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
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"structure_string": "K4 Ba1 Nb5 O15\n1.0\n8.785292 0.000396 2.349109\n6.904177 5.432651 2.349109\n0.001511 0.000523 7.046322\nK Ba Nb O\n4 1 5 15\ndirect\n0.599807 0.599807 0.598402 K\n0.200691 0.200691 0.200546 K\n0.799309 0.799309 0.799454 K\n0.400192 0.400192 0.401598 K\n0.000000 0.000000 0.000000 Ba\n0.201426 0.201426 0.696618 Nb\n0.798574 0.798574 0.303383 Nb\n0.397948 0.397947 0.900327 Nb\n0.000000 -0.000000 0.500000 Nb\n0.602052 0.602053 0.099673 Nb\n0.702084 0.198345 0.702119 O\n0.099168 0.602583 0.099345 O\n0.500000 0.000000 0.500000 O\n0.700089 0.700090 0.200224 O\n0.099326 0.099325 0.602836 O\n0.500000 0.500000 0.000000 O\n0.602583 0.099168 0.099345 O\n0.299911 0.299910 0.799776 O\n0.801655 0.297916 0.297881 O\n0.198345 0.702084 0.702119 O\n0.297916 0.801655 0.297881 O\n0.000000 0.500000 0.500000 O\n0.397417 0.900832 0.900655 O\n0.900674 0.900675 0.397164 O\n0.900832 0.397416 0.900655 O\n",
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"created_at": "2022-09-04T14:36:56.426177Z",
"updated_at": "2022-09-04T14:36:56.426196Z",
"structure_string": "Hf1 H12 C8 O4\n1.0\n4.057334 -0.000826 0.557365\n1.268573 3.920540 0.284735\n0.003982 0.095367 11.948136\nHf H C O\n1 12 8 4\ndirect\n0.980264 0.600541 0.876626 Hf\n0.836821 0.103339 0.396252 H\n0.805889 0.298123 0.576746 H\n0.255642 0.081828 0.551109 H\n0.138864 0.414249 0.373740 H\n0.413963 0.494473 0.460248 H\n0.711114 0.793662 0.483046 H\n0.682003 0.532532 0.274823 H\n0.756465 0.681991 0.092486 H\n0.534124 0.119358 0.093467 H\n0.008159 -0.000423 0.192896 H\n0.190735 0.558799 0.168383 H\n0.492691 0.962456 0.307870 H\n0.498341 0.870987 0.083455 C\n0.254005 0.790308 0.183847 C\n0.430393 0.731191 0.292166 C\n0.233565 0.615795 0.398390 C\n0.452170 0.853420 0.960687 C\n0.998784 0.047621 0.562282 C\n0.965934 0.844701 0.670477 C\n0.929020 0.893585 0.457489 C\n0.477373 0.512346 0.932438 O\n0.704054 0.950361 0.744311 O\n0.199884 0.565814 0.696993 O\n0.124518 0.055477 0.923286 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Hf",
"H",
"C",
"O"
],
"chemical_system": "C-H-Hf-O",
"density": 3.0644178286928914,
"density_atomic": 0.13156554246206836,
"volume": 190.01935865698076,
"volume_molar": 4.577293299829051,
"formula_full": "Hf1 H12 C8 O4",
"formula_reduced": "HfH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.795610279999999,
"spacegroup": 1
},
{
"id": "jvasp-103977",
"created_at": "2022-09-04T14:37:06.135242Z",
"updated_at": "2022-09-04T14:37:06.135275Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.632300 -0.084253 0.319000\n-0.049314 4.134128 1.043154\n0.313904 0.962434 13.366276\nCd H C O\n1 12 8 4\ndirect\n0.050090 0.382931 0.182220 Cd\n0.259525 0.321149 0.539828 H\n0.519327 0.762403 0.908232 H\n0.958716 0.890899 0.922741 H\n0.406012 0.035603 0.731457 H\n0.885879 0.104968 0.702432 H\n0.340063 0.658658 0.656899 H\n0.740065 0.333406 0.504027 H\n0.381351 0.396809 0.845954 H\n0.862899 0.466923 0.821938 H\n0.283993 0.948599 0.466832 H\n0.753712 0.950477 0.426905 H\n0.817055 0.706639 0.618047 H\n0.511591 0.967104 0.028691 C\n0.674429 0.969883 0.919394 C\n0.639102 0.284302 0.828095 C\n0.631619 0.219755 0.722461 C\n0.515731 0.472533 0.528353 C\n0.496474 0.799464 0.441003 C\n0.396002 0.794775 0.334967 C\n0.577466 0.532141 0.632011 C\n0.581529 0.710729 0.106510 O\n0.178377 0.570936 0.328887 O\n0.514628 0.052898 0.254978 O\n0.287762 0.180768 0.038894 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.404281795709773,
"density_atomic": 0.12719130908733364,
"volume": 196.55431003414074,
"volume_molar": 4.7347108880411035,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42290015,
"spacegroup": 1
}
]
}