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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.252396 0.028267 -0.008549\n-0.055122 7.534757 -1.391907\n0.020488 0.117712 11.221208\nCa H C O\n2 20 14 8\ndirect\n0.008189 0.516459 0.810391 Ca\n0.008189 0.016459 0.810391 Ca\n0.153349 0.128624 0.396902 H\n0.171616 0.857578 0.453114 H\n0.171616 0.357578 0.453114 H\n0.698346 0.817709 0.547371 H\n0.698346 0.317709 0.547372 H\n0.687043 0.090374 0.492737 H\n0.687042 0.590374 0.492736 H\n0.667288 0.652203 0.284947 H\n0.667287 0.152204 0.284947 H\n0.153350 0.628625 0.396902 H\n0.666270 0.381300 0.335983 H\n0.666271 0.881300 0.335982 H\n0.699007 0.715784 0.073465 H\n0.686293 0.943034 0.128260 H\n0.686291 0.443033 0.128260 H\n0.699005 0.215784 0.073465 H\n0.152456 0.903363 0.223660 H\n0.172577 0.174477 0.167461 H\n0.172578 0.674478 0.167461 H\n0.152454 0.403362 0.223660 H\n0.535876 0.827510 0.097682 C\n0.535874 0.327509 0.097682 C\n0.317579 0.792371 0.199169 C\n0.317577 0.292370 0.199169 C\n0.509160 0.766507 0.310407 C\n0.509159 0.266507 0.310407 C\n0.317565 0.740099 0.421511 C\n0.535925 0.705582 0.523154 C\n0.535926 0.205582 0.523154 C\n0.385530 0.853036 0.979635 C\n0.385529 0.353036 0.979635 C\n0.385529 0.679973 0.641170 C\n0.385529 0.179973 0.641171 C\n0.317564 0.240099 0.421511 C\n0.523303 0.082740 0.706643 O\n0.121851 0.254133 0.673794 O\n0.121851 0.754133 0.673794 O\n0.523358 0.450303 0.914184 O\n0.523359 0.950302 0.914184 O\n0.121817 0.278818 0.946977 O\n0.121817 0.778818 0.946977 O\n0.523304 0.582739 0.706643 O\n",
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.795651 0.153081 0.216247\n1.251092 4.397336 0.208573\n0.412355 0.080386 17.439716\nCd H C O\n1 20 12 4\ndirect\n0.772725 0.948129 0.851185 Cd\n0.330312 0.186147 0.509887 H\n0.087126 0.658970 0.589688 H\n0.436286 0.758831 0.052427 H\n0.766322 0.764529 0.164726 H\n0.216695 0.710420 0.192479 H\n0.543837 0.731957 0.305740 H\n-0.004059 0.674905 0.333073 H\n0.317788 0.699856 0.447404 H\n0.769824 0.643510 0.474813 H\n-0.011536 0.817019 0.025741 H\n0.537218 0.607212 0.617728 H\n0.008774 0.289388 0.084793 H\n0.459103 0.237474 0.112707 H\n0.776882 0.253358 0.227710 H\n0.229076 0.196893 0.255038 H\n0.551403 0.221825 0.369381 H\n0.003375 0.164988 0.396763 H\n0.110000 0.137468 0.649871 H\n0.557626 0.079398 0.676662 H\n0.780454 0.132274 0.537745 H\n0.412727 0.489084 0.960492 C\n0.248535 0.634364 0.036572 C\n0.192939 0.413934 0.102086 C\n0.030777 0.585439 0.176054 C\n0.965362 0.376654 0.243647 C\n0.807049 0.551735 0.317260 C\n0.353300 0.482599 0.600347 C\n0.581506 0.520154 0.458826 C\n0.515963 0.311251 0.526381 C\n0.297547 0.261993 0.665805 C\n0.132920 0.407080 0.741883 C\n0.740124 0.345116 0.385220 C\n0.367819 0.663216 0.899046 O\n0.177734 0.232813 0.803306 O\n0.949798 0.691623 0.741629 O\n0.595630 0.204484 0.960761 O\n",
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"created_at": "2022-09-04T14:36:59.733934Z",
"updated_at": "2022-09-04T14:36:59.733956Z",
"structure_string": "Ca2 H4 C6 O8\n1.0\n4.212989 0.042592 0.616793\n0.777921 6.470778 0.409421\n0.160332 0.145143 7.551046\nCa H C O\n2 4 6 8\ndirect\n0.937535 0.913063 0.513474 Ca\n0.937535 0.913063 0.013474 Ca\n0.158530 0.353699 0.191011 H\n0.158531 0.353699 0.691012 H\n0.118973 0.430433 0.407896 H\n0.118974 0.430433 0.907896 H\n0.299673 0.396378 0.789454 C\n0.299674 0.396378 0.289454 C\n0.513542 0.201091 0.831883 C\n0.426452 0.595865 0.710311 C\n0.426453 0.595867 0.210310 C\n0.513544 0.201090 0.331883 C\n0.229661 0.760546 0.251428 O\n0.686751 0.601380 0.103608 O\n0.686750 0.601380 0.603609 O\n0.402537 0.082915 0.465006 O\n0.402539 0.082915 0.965005 O\n0.789580 0.148743 0.241879 O\n0.789579 0.148742 0.741880 O\n0.229662 0.760546 0.751427 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 2.304891011894629,
"density_atomic": 0.09766414633578081,
"volume": 204.7834415225179,
"volume_molar": 6.166173550829158,
"formula_full": "Ca2 H4 C6 O8",
"formula_reduced": "CaH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.748581442,
"spacegroup": 1
}
]
}