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{
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"structure_string": "Ba1 Na1 Ti1 Nb1 O6\n1.0\n4.908953 -0.000000 2.834186\n1.636318 4.628206 2.834186\n-0.000000 -0.000000 5.668371\nBa Na Ti Nb O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Na\n0.750000 0.750001 0.750001 Ti\n0.250000 0.250000 0.250000 Nb\n0.997674 0.502326 0.502327 O\n0.502325 0.997675 0.997675 O\n0.997674 0.502326 0.997675 O\n0.502325 0.997675 0.502326 O\n0.502325 0.502326 0.997675 O\n0.997674 0.997675 0.502327 O\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.411136 -0.000002 0.000002\n-1.705569 2.954085 -0.000038\n0.000025 -0.000480 38.436742\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333368 0.666734 0.706294 Te\n0.666638 0.333273 0.045411 Te\n0.666648 0.333294 0.142664 Te\n0.333356 0.666709 0.608474 Te\n0.333312 0.666622 0.093875 Mo\n0.333327 0.666652 0.469648 W\n0.666688 0.333372 0.281815 W\n0.666694 0.333386 0.657537 W\n0.333364 0.666728 0.324848 Se\n0.333356 0.666712 0.238857 Se\n0.666631 0.333257 0.430460 S\n0.666639 0.333275 0.508863 S\n",
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{
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"structure_string": "Zn1 Cu2 Sn1 Se2 S2\n1.0\n6.283056 -0.001564 2.826868\n3.790562 5.006324 2.767321\n0.003597 -0.007226 5.594189\nZn Cu Sn Se S\n1 2 1 2 2\ndirect\n0.010948 0.010947 0.989053 Zn\n0.238848 0.238847 0.261153 Cu\n0.738848 0.738847 0.761153 Cu\n0.503609 0.503608 0.496392 Sn\n0.104748 0.630208 0.369792 Se\n0.630210 0.104748 0.895252 Se\n0.380178 0.892615 0.619823 S\n0.892617 0.380177 0.107384 S\n",
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"structure_string": "H10 C10 S2 N2 O2\n1.0\n5.442117 -0.076457 2.128799\n0.106997 6.253100 2.644387\n0.154999 -0.237552 7.722740\nH C S N O\n10 10 2 2 2\ndirect\n0.880621 0.171396 0.010330 H\n0.880624 0.671396 0.510331 H\n0.707855 0.728881 0.848282 H\n0.707854 0.228881 0.348281 H\n0.420553 0.964787 0.060289 H\n0.420551 0.464788 0.560288 H\n0.013152 0.429325 0.875374 H\n0.013153 0.929326 0.375374 H\n0.724986 0.257489 0.723682 H\n0.724986 0.757485 0.223684 H\n0.949138 0.792868 0.361863 C\n0.949137 0.292868 0.861862 C\n0.422756 0.989903 0.520325 C\n0.422756 0.489904 0.020324 C\n0.156009 0.211618 0.718714 C\n0.530086 0.680441 0.966411 C\n0.530085 0.180441 0.466411 C\n0.374004 0.306518 0.580105 C\n0.374005 0.806518 0.080106 C\n0.156010 0.711618 0.218714 C\n0.135017 0.461253 0.209410 S\n0.135018 0.961252 0.709411 S\n0.740662 0.363886 0.785259 N\n0.740663 0.863884 0.285261 N\n0.502889 0.321177 0.957004 O\n0.502890 0.821176 0.457007 O\n",
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"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n4.075725 -0.000377 0.000129\n2.038142 8.999934 1.993034\n-0.000050 -0.000063 3.986068\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.680101 0.639749 0.680066 La\n0.319732 0.360274 0.319759 La\n0.000066 -0.000008 0.500063 Mn\n0.500055 -0.000005 0.000061 Fe\n0.091417 0.817248 0.091408 Se\n0.908641 0.182748 0.908651 Se\n0.500072 -0.000029 0.500068 O\n0.751575 0.496760 0.251589 O\n0.248335 0.503262 0.748334 O\n",
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842615 0.003450\n7.642579 0.000000 0.000000\n0.000000 -0.031377 -9.706487\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991979 0.393731 0.836442 Ca\n0.008019 0.893731 0.663558 Ca\n0.008019 0.606269 0.163558 Ca\n0.991980 0.106269 0.336442 Ca\n0.529260 0.732421 0.915934 Si\n0.470738 0.232421 0.584066 Si\n0.470738 0.267579 0.084066 Si\n0.529261 0.767579 0.415934 Si\n0.428421 0.911365 0.159023 B\n0.571578 0.411365 0.340977 B\n0.571577 0.088635 0.840977 B\n0.428421 0.588635 0.659023 B\n0.810012 0.535144 0.577359 H\n0.189986 0.035144 0.922642 H\n0.810013 0.964856 0.077359 H\n0.189986 0.464856 0.422641 H\n0.678301 0.335258 0.211208 O\n0.261009 0.413738 0.336691 O\n0.738989 0.913738 0.163309 O\n0.687375 0.588991 0.354287 O\n0.312623 0.088991 0.145713 O\n0.312623 0.411009 0.645713 O\n0.687375 0.911009 0.854287 O\n0.321698 0.835258 0.288792 O\n0.678301 0.164742 0.711208 O\n0.241713 0.095458 0.535989 O\n0.325913 0.697575 0.542354 O\n0.674085 0.197575 0.957646 O\n0.674086 0.302425 0.457646 O\n0.325913 0.802425 0.042354 O\n0.758285 0.904542 0.464011 O\n0.241713 0.404542 0.035989 O\n0.261009 0.086262 0.836691 O\n0.758285 0.595458 0.964012 O\n0.321697 0.664742 0.788792 O\n0.738989 0.586262 0.663309 O\n",
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"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.352129238494554,
"density_atomic": 0.11677216188120904,
"volume": 548.0758339055712,
"volume_molar": 5.157171592083953,
"formula_full": "H40 C12 N4 Cl4 O4",
"formula_reduced": "H10C3NClO",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 3.99963192609375,
"spacegroup": 62
}
]
}