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{
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{
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"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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{
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"updated_at": "2022-09-04T14:35:55.712095Z",
"structure_string": "Tl6 Cu6 H6 C6 O24\n1.0\n10.992189 -0.000000 0.000000\n-5.496094 9.519515 -0.000000\n-0.000000 -0.000000 6.072120\nTl Cu H C O\n6 6 6 6 24\ndirect\n0.867695 0.720564 0.250000 Tl\n0.852869 0.132305 0.250000 Tl\n0.279437 0.147132 0.250000 Tl\n0.132305 0.279437 0.750000 Tl\n0.147132 0.867695 0.750000 Tl\n0.720564 0.852869 0.750000 Tl\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.803494 0.403778 0.250000 H\n0.600284 0.196506 0.250000 H\n0.596223 0.399716 0.250000 H\n0.196507 0.596223 0.750000 H\n0.399717 0.803494 0.750000 H\n0.403778 0.600284 0.750000 H\n0.428969 0.192699 0.750000 C\n0.807301 0.236270 0.750000 C\n0.763731 0.571032 0.750000 C\n0.571032 0.807301 0.250000 C\n0.192700 0.763731 0.250000 C\n0.236270 0.428969 0.250000 C\n0.719826 0.104305 0.750000 O\n0.104305 0.384479 0.250000 O\n0.615522 0.719826 0.250000 O\n0.280175 0.895696 0.250000 O\n0.302702 0.449851 0.062226 O\n0.550150 0.852851 0.062226 O\n0.147150 0.697298 0.062226 O\n0.697298 0.550149 0.562226 O\n0.449851 0.147149 0.562226 O\n0.852851 0.302702 0.562226 O\n0.697298 0.550149 0.937774 O\n0.449851 0.147149 0.937774 O\n0.302702 0.449851 0.437774 O\n0.550150 0.852851 0.437774 O\n0.147150 0.697298 0.437774 O\n0.495934 0.607226 0.750000 O\n0.392775 0.888708 0.750000 O\n0.111293 0.504067 0.750000 O\n0.504067 0.392775 0.250000 O\n0.607226 0.111292 0.250000 O\n0.888708 0.495933 0.250000 O\n0.384479 0.280174 0.750000 O\n0.852851 0.302702 0.937774 O\n0.895696 0.615522 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:37:43.208964Z",
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"structure_string": "Ca2 Al2 Si2 O8 F2\n1.0\n5.203050 -0.005058 -1.359396\n-1.866489 4.856744 -1.359396\n-0.004400 -0.006398 6.976330\nCa Al Si O F\n2 2 2 8 2\ndirect\n0.835776 0.164223 0.249999 Ca\n0.164224 0.835775 0.749999 Ca\n0.500000 0.499999 0.499999 Al\n0.500000 0.499999 -0.000001 Al\n0.185402 0.814596 0.249999 Si\n0.814597 0.185402 0.749999 Si\n0.393380 0.804077 0.111218 O\n0.195922 0.606619 0.388781 O\n0.606619 0.195921 0.888781 O\n0.804078 0.393380 0.611218 O\n0.869206 0.739332 0.091362 O\n0.130794 0.260666 0.908636 O\n0.260667 0.130794 0.408636 O\n0.739332 0.869205 0.591362 O\n0.568453 0.431546 0.249999 F\n0.431546 0.568453 0.749999 F\n",
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{
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"created_at": "2022-09-04T14:38:13.525105Z",
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"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474670 -0.007016 -1.337521\n-1.966809 5.109180 -1.337521\n-0.012334 -0.017940 7.115142\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.167708 0.332292 0.250000 Ca\n0.832293 0.667707 0.750000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.821166 0.678833 0.250000 As\n0.178834 0.321166 0.750000 As\n0.759716 0.381335 0.073932 O\n0.118664 0.740284 0.426068 O\n0.171143 0.099803 0.881166 O\n0.400197 0.328857 0.618833 O\n0.828857 0.900196 0.118833 O\n0.599803 0.671142 0.381167 O\n0.240284 0.618664 0.926068 O\n0.881336 0.259716 0.573932 O\n0.417973 0.082027 0.250000 F\n0.582027 0.917973 0.750000 F\n",
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{
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"structure_string": "Rb2 Sr2 Si2 H2 O8\n1.0\n0.000000 5.813139 -0.039090\n7.840167 0.000000 0.000000\n0.000000 -2.868135 -5.106850\nRb Sr Si H O\n2 2 2 2 8\ndirect\n0.359128 0.231445 0.718891 Rb\n0.640871 0.731445 0.281109 Rb\n0.010241 0.486746 0.006376 Sr\n0.989759 0.986746 0.993624 Sr\n0.687779 0.245461 0.374870 Si\n0.312220 0.745461 0.625130 Si\n0.507023 0.004609 0.461548 H\n0.492977 0.504609 0.538452 H\n0.853380 0.237713 0.214855 O\n0.146619 0.737713 0.785145 O\n0.876210 0.240896 0.692914 O\n0.123790 0.740896 0.307087 O\n0.474601 0.403032 0.286840 O\n0.525399 0.903032 0.713160 O\n0.489675 0.067100 0.299940 O\n0.510324 0.567100 0.700060 O\n",
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"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.850586 -0.003286\n8.093323 0.000000 0.000000\n0.000000 -2.888664 -5.259471\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.372847 0.228962 0.701388 K\n0.627154 0.728961 0.298612 K\n0.016721 0.482768 -0.000126 Ba\n0.983281 0.982768 0.000127 Ba\n0.705056 0.246099 0.378065 Si\n0.294946 0.746099 0.621936 Si\n0.511395 0.009401 0.449690 H\n0.488607 0.509401 0.550310 H\n0.839000 0.245172 0.194283 O\n0.161002 0.745172 0.805717 O\n0.914965 0.229507 0.681296 O\n0.085037 0.729507 0.318704 O\n0.508712 0.404323 0.329673 O\n0.491290 0.904322 0.670327 O\n0.513171 0.070766 0.301185 O\n0.486831 0.570766 0.698815 O\n",
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"created_at": "2022-09-04T14:37:08.565879Z",
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"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n4.896151 0.006448 -0.000967\n-0.003463 4.896649 -0.002405\n-2.410667 -2.412979 8.452581\nBa Be P O F\n2 2 2 8 2\ndirect\n0.003538 0.003057 0.000425 Ba\n0.752651 0.254037 0.500477 Ba\n0.167089 0.652714 0.336086 Be\n0.402346 0.417696 0.836080 Be\n0.582915 0.561341 0.165385 P\n0.310993 0.833538 0.665389 P\n0.838290 0.736319 0.298695 O\n0.604740 0.604636 0.005540 O\n0.996339 0.834312 0.659305 O\n0.303784 0.684219 0.196837 O\n0.354126 0.855218 0.505487 O\n0.583725 0.246680 0.159228 O\n0.434017 0.554537 0.696918 O\n0.486031 0.088976 0.798606 O\n0.175502 0.334650 0.347444 F\n0.084207 0.425989 0.847351 F\n",
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"created_at": "2022-09-04T14:37:39.943762Z",
"updated_at": "2022-09-04T14:37:39.943793Z",
"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
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"structure_string": "As2 H6 C2 N2 O2 F18\n1.0\n4.978324 0.080428 -0.499917\n-1.711862 8.052392 -0.023528\n-0.029471 0.112198 8.831820\nAs H C N O F\n2 6 2 2 2 18\ndirect\n0.966113 0.750603 0.660933 As\n0.033887 0.249398 0.339066 As\n0.338142 0.738829 0.364861 H\n0.661858 0.261171 0.635138 H\n0.589968 0.883902 0.298230 H\n0.410032 0.116098 0.701769 H\n0.544675 0.547527 0.302148 H\n0.455325 0.452473 0.697851 H\n0.288424 0.773674 0.126295 C\n0.711576 0.226327 0.873705 C\n0.536561 0.232801 0.724390 N\n0.463439 0.767200 0.275609 N\n0.639218 0.654650 0.263254 O\n0.360782 0.345350 0.736745 O\n0.867942 0.113964 0.857923 F\n0.132058 0.886037 0.142076 F\n0.546638 0.181468 0.982035 F\n0.453362 0.818532 0.017964 F\n0.169423 0.263969 0.163603 F\n0.830577 0.736031 0.836397 F\n0.782096 0.362166 0.271052 F\n0.217904 0.637834 0.728948 F\n0.897467 0.232016 0.519138 F\n0.718314 0.864050 0.583642 F\n0.258833 0.438202 0.403063 F\n0.741167 0.561798 0.596936 F\n0.806071 0.061593 0.277767 F\n0.193929 0.938408 0.722232 F\n0.136720 0.624034 0.097358 F\n0.102533 0.767984 0.480861 F\n0.281686 0.135951 0.416358 F\n0.863280 0.375966 0.902641 F\n",
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"nelements": 6,
"elements": [
"As",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-H-N-O",
"density": 2.7199344686913665,
"density_atomic": 0.09007705429906306,
"volume": 355.2514039120044,
"volume_molar": 6.685543623580329,
"formula_full": "As2 H6 C2 N2 O2 F18",
"formula_reduced": "AsH3CNOF9",
"formula_anonymous": "ABCDE3F9",
"energy_above_hull": 1.64476694015625,
"spacegroup": 2
}
]
}