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{
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{
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"created_at": "2022-09-04T14:36:15.673399Z",
"updated_at": "2022-09-04T14:36:15.673426Z",
"structure_string": "Co10 B4 P2\n1.0\n-2.645961 2.645961 5.267250\n2.645961 -2.645961 5.267250\n2.645961 2.645961 -5.267250\nCo B P\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.811025 0.311026 0.840441 Co\n0.470585 0.970584 0.159559 Co\n0.311026 0.470584 0.500000 Co\n0.970584 0.811026 0.500000 Co\n0.029415 0.188974 0.500000 Co\n0.688974 0.529415 0.500000 Co\n0.529415 0.029415 0.840441 Co\n0.188974 0.688974 0.159559 Co\n0.877429 0.377430 0.254858 B\n0.122570 0.622570 0.745141 B\n0.377429 0.122570 0.500000 B\n0.622570 0.877429 0.500000 B\n0.250000 0.250000 0.000000 P\n0.750000 0.750000 0.000000 P\n",
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{
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"structure_string": "Tm1 Fe4 Cu3 O12\n1.0\n5.855166 -0.000000 -2.070114\n-2.927583 5.070723 -2.070114\n-0.000000 -0.000000 6.210342\nTm Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500001 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000001 Cu\n0.298602 0.823789 0.122391 O\n0.701399 0.176211 0.877610 O\n0.474812 0.298601 0.176211 O\n0.525188 0.701398 0.823790 O\n0.122391 0.298601 0.823789 O\n0.823790 0.122391 0.298602 O\n0.176211 0.474812 0.298602 O\n0.823790 0.525188 0.701399 O\n0.701399 0.823789 0.525189 O\n0.176211 0.877609 0.701399 O\n0.877610 0.701398 0.176212 O\n0.298602 0.176211 0.474812 O\n",
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{
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"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n5.788910 -0.007888 -0.002932\n-2.887524 5.017146 -0.000965\n-2.894408 -1.664764 4.767554\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500001 0.500001 0.500000 Li\n-0.000000 0.000000 0.500000 Li\n0.500001 0.500000 0.000001 Cr\n0.500000 -0.000000 0.000000 Cr\n0.000001 0.500001 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.483661 0.741825 0.225507 O\n0.982675 0.233484 0.216180 O\n0.982676 0.749183 0.216179 O\n0.516340 0.258176 0.774494 O\n0.466973 0.233481 0.216176 O\n0.017327 0.766518 0.783820 O\n0.017325 0.250818 0.783822 O\n0.533029 0.766521 0.783825 O\n",
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{
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"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
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"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
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"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
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{
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"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
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"structure_string": "Fe6 O8\n1.0\n1.637406 4.632062 2.836072\n-0.000366 -0.000259 5.672776\n4.913318 0.000000 -2.836705\nFe O\n6 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.500001 Fe\n0.124993 0.249987 0.124993 Fe\n0.875007 0.750013 0.875008 Fe\n0.741775 0.016441 0.274668 O\n0.725333 0.516451 0.258225 O\n0.258232 0.516464 0.258232 O\n0.274667 0.483549 0.741776 O\n0.258224 0.983559 0.258224 O\n0.741767 0.483536 0.741769 O\n0.258224 0.983559 0.725333 O\n0.741775 0.016441 0.741776 O\n",
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{
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"created_at": "2022-09-04T14:38:41.729546Z",
"updated_at": "2022-09-04T14:38:41.729564Z",
"structure_string": "Ca2 H8 C8 O8\n1.0\n4.263746 -0.072938 0.123092\n-0.147678 6.660730 2.883090\n-0.131155 0.093422 8.483161\nCa H C O\n2 8 8 8\ndirect\n0.786911 0.575744 0.702569 Ca\n0.786912 0.075744 0.702569 Ca\n0.464953 0.909735 0.237580 H\n0.464954 0.409735 0.237580 H\n0.493035 0.107792 0.304848 H\n0.493035 0.607792 0.304848 H\n0.948858 0.212627 0.196754 H\n0.948857 0.712627 0.196754 H\n0.914291 0.014468 0.131740 H\n0.914291 0.514468 0.131740 H\n0.086192 0.618461 0.149327 C\n0.086192 0.118461 0.149327 C\n0.325802 0.504408 0.282523 C\n0.325803 0.004408 0.282524 C\n0.209570 0.258994 0.970947 C\n0.176492 0.373763 0.456839 C\n0.176489 0.873765 0.456839 C\n0.209567 0.758992 0.970947 C\n0.311559 0.714346 0.557726 O\n0.909879 0.921543 0.498377 O\n0.909878 0.421543 0.498377 O\n0.453410 0.369936 0.950319 O\n0.453412 0.869937 0.950318 O\n0.037454 0.267527 0.844349 O\n0.037455 0.767527 0.844349 O\n0.311557 0.214348 0.557725 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 2.162467923980651,
"density_atomic": 0.1084180259642761,
"volume": 239.8125198162807,
"volume_molar": 5.554556732092046,
"formula_full": "Ca2 H8 C8 O8",
"formula_reduced": "CaH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 4.039592647692308,
"spacegroup": 1
}
]
}