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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.346157 0.000000 -0.000000\n-1.673079 2.897176 0.000486\n-0.000000 0.005611 34.170994\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.667943 0.335884 0.024674 Te\n0.667722 0.335442 0.135864 Te\n0.334380 0.668759 0.080209 Mo\n0.332891 0.665782 0.476230 Mo\n0.667117 0.334234 0.284102 Mo\n0.665568 0.331137 0.662325 W\n0.333530 0.667062 0.332905 Se\n0.666314 0.332627 0.427465 Se\n0.666116 0.332230 0.525019 Se\n0.333953 0.667909 0.235310 Se\n0.332065 0.664130 0.706935 S\n0.332405 0.664811 0.617710 S\n",
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"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n6.282781 0.000000 3.627365\n2.094261 5.923463 3.627365\n-0.000000 -0.000000 7.254730\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500001 Cu\n0.182574 0.817425 0.182575 C\n0.817426 0.182574 0.817426 C\n0.182574 0.817425 0.817426 C\n0.817426 0.817425 0.182576 C\n0.817426 0.182574 0.182575 C\n0.182574 0.182574 0.817426 C\n0.702847 0.702847 0.297154 N\n0.297152 0.702847 0.702848 N\n0.702847 0.297152 0.702848 N\n0.297152 0.702847 0.297153 N\n0.702847 0.297152 0.297153 N\n0.297152 0.297152 0.702848 N\n",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n5.032582 -0.030513 0.212828\n0.800615 6.453481 1.987840\n0.146263 -0.043028 9.148401\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.002348 0.682355 0.914988 Al\n0.771364 0.365385 0.380037 H\n0.486947 0.597098 0.490371 H\n0.649524 0.410852 0.644520 H\n0.226415 0.222171 0.697692 H\n0.075821 0.416045 0.544958 H\n0.731122 0.809320 0.248900 H\n0.448187 0.946493 0.310883 H\n0.440462 0.317646 0.366156 H\n0.866636 0.787577 0.490466 H\n0.810886 0.056488 0.621977 H\n0.497728 0.995354 0.580378 H\n0.361676 0.090729 0.017187 H\n0.579631 0.273539 0.908113 H\n0.612686 0.283573 0.163360 H\n0.914072 0.151747 0.117517 H\n0.013567 0.008431 0.383307 H\n0.569787 0.125321 0.996165 C\n0.699679 0.138678 0.141957 C\n0.675879 0.070418 0.527794 C\n0.819145 0.949415 0.421966 C\n0.663395 0.952086 0.280916 C\n0.502584 0.432647 0.555427 C\n0.598324 0.300635 0.448229 C\n0.135634 0.510006 0.738713 C\n0.728697 0.961171 0.940695 C\n0.230746 0.385546 0.631800 C\n0.145444 0.530825 0.139300 Cl\n0.251673 0.663395 0.752094 O\n0.980462 0.968756 0.901166 O\n0.639517 0.791201 0.940744 O\n0.929669 0.469955 0.828617 O\n",
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{
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"created_at": "2022-09-04T14:36:50.423549Z",
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.416157 -0.000001 -0.000001\n-1.708079 2.958480 -0.000001\n-0.000021 -0.000028 38.343440\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333358 0.666716 0.706327 Te\n0.666640 0.333279 0.045405 Te\n0.666648 0.333296 0.142819 Te\n0.333351 0.666702 0.608480 Te\n0.333300 0.666601 0.093921 Mo\n0.333321 0.666642 0.469622 Mo\n0.666685 0.333370 0.281830 W\n0.666688 0.333372 0.657517 W\n0.666643 0.333284 0.426774 Se\n0.666649 0.333296 0.512501 Se\n0.333364 0.666725 0.321083 S\n0.333356 0.666713 0.242471 S\n",
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{
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"structure_string": "Na4 B2 H8 Cl2 O8\n1.0\n7.246402 0.000000 0.000000\n0.000000 7.246402 0.000000\n0.000000 0.000000 4.800888\nNa B H Cl O\n4 2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.000000 B\n0.272060 0.000000 0.064147 H\n0.727940 0.000000 0.064147 H\n0.500000 0.227940 0.064147 H\n0.500000 0.772060 0.064147 H\n0.772060 0.500000 0.935854 H\n0.000000 0.727940 0.935854 H\n0.000000 0.272060 0.935854 H\n0.227940 0.500000 0.935854 H\n0.000000 0.500000 0.257738 Cl\n0.500000 0.000000 0.742262 Cl\n0.836128 0.000000 0.187543 O\n0.000000 0.163871 0.812457 O\n0.000000 0.836128 0.812457 O\n0.663871 0.500000 0.812457 O\n0.336128 0.500000 0.812457 O\n0.500000 0.336128 0.187543 O\n0.500000 0.663871 0.187543 O\n0.163871 0.000000 0.187543 O\n",
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"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n5.837798 0.000000 0.000000\n-2.918899 6.030660 -1.706184\n0.000000 -0.025033 7.434704\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.153402 0.306804 0.542842 Ba\n0.846598 0.693196 0.457159 Ba\n0.000000 0.000000 0.000000 Ba\n0.689156 0.378311 0.874460 Er\n0.310844 0.621690 0.125540 Er\n0.411035 0.822069 0.802362 Cu\n0.588965 0.177931 0.197639 Cu\n0.500000 0.000000 0.500000 Pt\n0.299164 0.038793 0.720451 O\n0.667654 0.335307 0.553065 O\n0.700837 0.961207 0.279549 O\n0.086539 0.630515 0.874657 O\n0.456024 0.369485 0.125344 O\n0.913461 0.369485 0.125344 O\n0.543976 0.630515 0.874657 O\n0.332347 0.664694 0.446935 O\n0.739631 0.038793 0.720451 O\n0.260370 0.961207 0.279549 O\n",
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"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
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"structure_string": "Na2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.436955 -0.023080\n7.060032 0.000000 0.000000\n0.000000 -2.453215 -4.906570\nNa Ca Si H O\n2 2 2 2 8\ndirect\n0.364169 0.765371 0.746998 Na\n0.635829 0.265371 0.253002 Na\n0.996474 0.514206 0.006604 Ca\n0.003524 0.014206 0.993396 Ca\n0.656022 0.754908 0.374207 Si\n0.343976 0.254909 0.625793 Si\n0.964523 -0.000461 0.467610 H\n0.035475 0.499539 0.532390 H\n0.323358 0.763635 0.196851 O\n0.676640 0.263635 0.803149 O\n0.763638 0.761310 0.704848 O\n0.236360 0.261310 0.295152 O\n0.789250 0.572153 0.289323 O\n0.210748 0.072153 0.710677 O\n0.790648 0.951876 0.296242 O\n0.209350 0.451876 0.703757 O\n",
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"nelements": 5,
"elements": [
"Rb",
"Cd",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Cd-N-Rb",
"density": 3.2418014013845067,
"density_atomic": 0.04898021100017427,
"volume": 347.07894582037454,
"volume_molar": 12.295048626839467,
"formula_full": "Rb1 Cd1 Ag3 C6 N6",
"formula_reduced": "RbCdAg3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 4.690197119411764,
"spacegroup": 149
}
]
}