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{
"id": "mp-1208677",
"created_at": "2022-09-04T14:42:42.286714Z",
"structure_string": "Zn8 H64 C16 N72 O28\n1.0\n0.000000 0.000000 7.575433\n10.162702 0.000000 0.000000\n0.000000 23.756689 0.000000\nZn H C N O\n8 64 16 72 28\ndirect\n0.016801 0.635820 0.063672 Zn\n0.016801 0.364180 0.936328 Zn\n0.983199 0.864180 0.563672 Zn\n0.983199 0.135820 0.436328 Zn\n0.524528 0.004013 0.164436 Zn\n0.524528 0.995987 0.835564 Zn\n0.475472 0.495987 0.664436 Zn\n0.475472 0.504013 0.335564 Zn\n0.330452 0.069291 0.427040 H\n0.330452 0.930709 0.572960 H\n0.669548 0.430709 0.927040 H\n0.669548 0.569291 0.072960 H\n0.354495 0.675734 0.108939 H\n0.354495 0.324266 0.891061 H\n0.645505 0.824266 0.608939 H\n0.645505 0.175734 0.391061 H\n0.328149 0.151944 0.484133 H\n0.328149 0.848056 0.515867 H\n0.671851 0.348056 0.984133 H\n0.671851 0.651944 0.015867 H\n0.041295 0.405388 0.451035 H\n0.041295 0.594612 0.548965 H\n0.958705 0.094612 0.951035 H\n0.958705 0.905388 0.048965 H\n0.132126 0.509873 0.296343 H\n0.132126 0.490127 0.703657 H\n0.867874 0.990127 0.796343 H\n0.867874 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0.074923 H\n0.367808 0.455799 0.925077 H\n0.632192 0.955799 0.574923 H\n0.632192 0.044201 0.425077 H\n0.180916 0.090002 0.137653 H\n0.180916 0.909998 0.862347 H\n0.819084 0.409998 0.637653 H\n0.819084 0.590002 0.362347 H\n0.248189 0.442354 0.522308 H\n0.248189 0.557646 0.477691 H\n0.751811 0.057646 0.022308 H\n0.751811 0.942354 0.977692 H\n0.520698 0.306406 0.133373 C\n0.520698 0.693594 0.866627 C\n0.479302 0.193594 0.633373 C\n0.479302 0.806406 0.366627 C\n0.016020 0.013987 0.313907 C\n0.016020 0.986013 0.686093 C\n0.983980 0.486013 0.813907 C\n0.983980 0.513987 0.186093 C\n0.041555 0.349306 0.114641 C\n0.041555 0.650694 0.885359 C\n0.958445 0.150694 0.614641 C\n0.958445 0.849306 0.385359 C\n0.506977 0.270788 0.233450 C\n0.506977 0.729212 0.766550 C\n0.493023 0.229212 0.733450 C\n0.493023 0.770788 0.266550 C\n0.594206 0.312459 0.046985 N\n0.594206 0.687541 0.953015 N\n0.405794 0.187541 0.546985 N\n0.405794 0.812459 0.453015 N\n0.523859 0.319311 0.286388 N\n0.523859 0.680689 0.713612 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N\n0.831088 -0.000000 -0.000000 O\n0.168912 0.500000 0.500000 O\n0.275178 0.146569 0.444675 O\n0.275178 0.853431 0.555325 O\n0.724822 0.353431 0.944675 O\n0.724822 0.646569 0.055325 O\n0.229536 0.006087 0.154299 O\n0.229536 0.993913 0.845701 O\n0.770464 0.493913 0.654299 O\n0.770464 0.506087 0.345701 O\n0.305077 0.628984 0.075659 O\n0.305077 0.371016 0.924341 O\n0.694923 0.871016 0.575659 O\n0.694923 0.128984 0.424341 O\n0.468558 0.400563 0.412181 O\n0.468558 0.599437 0.587819 O\n0.531442 0.099437 0.912181 O\n0.531442 0.900563 0.087819 O\n0.200741 0.470811 0.327530 O\n0.200741 0.529189 0.672470 O\n0.799259 0.029189 0.827530 O\n0.799259 0.970811 0.172470 O\n0.025547 0.842396 0.073037 O\n0.025547 0.157604 0.926963 O\n0.974453 0.657604 0.573037 O\n0.974453 0.342396 0.426963 O\n0.325174 -0.000000 0.000000 O\n0.674826 0.500000 0.500000 O\n",
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"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 2.030482775501114,
"density_atomic": 0.10279104576014252,
"volume": 1828.9530825349134,
"volume_molar": 5.858623886415503,
"formula_full": "Zn8 H64 C16 N72 O28",
"formula_reduced": "Zn2H16C4N18O7",
"formula_anonymous": "A2B4C7D16E18",
"energy": -1227.09986008,
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"updated_at": "2021-11-28T01:35:50.363000Z",
"spacegroup": 18
},
{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 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"elements": [
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],
"chemical_system": "B-H-Li-Mg-N",
"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
"volume": 1642.3951559694099,
"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
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"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-680053",
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Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 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Br\n0.929367 0.131206 0.660269 Br\n",
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"elements": [
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"density": 6.885709133400088,
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"updated_at": "2021-11-28T01:34:37.091000Z",
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},
{
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"formula_full": "K24 Na8 V8 S28 O120",
"formula_reduced": "K6Na2V2S7O30",
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"energy": -1227.31755973,
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{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
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"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
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"band_gap": 2.1855999999999995,
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"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-1199814",
"created_at": "2022-09-04T14:47:02.991655Z",
"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 H\n0.792998 0.485103 0.199019 H\n0.485103 0.522879 0.199019 H\n0.022879 0.985103 0.699019 H\n0.985103 0.292998 0.699019 H\n0.292998 0.022879 0.699019 H\n0.477121 0.207002 0.800981 H\n0.207002 0.514897 0.800981 H\n0.514897 0.477121 0.800981 H\n0.977121 0.014897 0.300981 H\n0.014897 0.707002 0.300981 H\n0.707002 0.977121 0.300981 H\n0.494608 0.910428 0.081661 H\n0.910428 0.513302 0.081661 H\n0.513302 0.494608 0.081661 H\n0.994608 0.013302 0.581661 H\n0.013302 0.410428 0.581661 H\n0.410428 0.994608 0.581661 H\n0.505392 0.089572 0.918339 H\n0.089572 0.486698 0.918339 H\n0.486698 0.505392 0.918339 H\n0.005392 0.986698 0.418339 H\n0.986698 0.589572 0.418339 H\n0.589572 0.005392 0.418339 H\n0.388591 0.846297 0.177047 H\n0.846297 0.588066 0.177047 H\n0.588066 0.388591 0.177047 H\n0.888591 0.088066 0.677047 H\n0.088066 0.346297 0.677047 H\n0.346297 0.888591 0.677047 H\n0.611409 0.153703 0.822953 H\n0.153703 0.411934 0.822953 H\n0.411934 0.611409 0.822953 H\n0.111409 0.911934 0.322953 H\n0.911934 0.653703 0.322953 H\n0.653703 0.111409 0.322953 H\n0.285286 0.834663 0.548196 H\n0.834663 0.331855 0.548196 H\n0.331855 0.285286 0.548196 H\n0.785286 0.831855 0.048196 H\n0.831855 0.334663 0.048196 H\n0.334663 0.785286 0.048196 H\n0.714714 0.165337 0.451804 H\n0.165337 0.668145 0.451804 H\n0.668145 0.714714 0.451804 H\n0.214714 0.168145 0.951804 H\n0.168145 0.665337 0.951804 H\n0.665337 0.214714 0.951804 H\n0.285110 0.715160 0.535664 H\n0.715160 0.464066 0.535664 H\n0.464066 0.285110 0.535664 H\n0.785110 0.964066 0.035664 H\n0.964066 0.215160 0.035664 H\n0.215160 0.785110 0.035664 H\n0.714890 0.284840 0.464336 H\n0.284840 0.535934 0.464336 H\n0.535934 0.714890 0.464336 H\n0.214890 0.035934 0.964336 H\n0.035934 0.784840 0.964336 H\n0.784840 0.214890 0.964336 H\n0.172399 0.852672 0.511888 H\n0.852672 0.463040 0.511888 H\n0.463040 0.172399 0.511888 H\n0.672399 0.963040 0.011888 H\n0.963040 0.352672 0.011888 H\n0.352672 0.672399 0.011888 H\n0.827601 0.147328 0.488112 H\n0.147328 0.536960 0.488112 H\n0.536960 0.827601 0.488112 H\n0.327601 0.036960 0.988112 H\n0.036960 0.647328 0.988112 H\n0.647328 0.327601 0.988112 H\n0.346037 0.939015 0.328216 C\n0.939015 0.386732 0.328216 C\n0.386732 0.346037 0.328216 C\n0.846037 0.886732 0.828216 C\n0.886732 0.439015 0.828216 C\n0.439015 0.846037 0.828216 C\n0.653963 0.060985 0.671784 C\n0.060985 0.613268 0.671784 C\n0.613268 0.653963 0.671784 C\n0.153963 0.113268 0.171784 C\n0.113268 0.560985 0.171784 C\n0.560985 0.153963 0.171784 C\n0.455924 0.871478 0.167933 C\n0.871478 0.504664 0.167933 C\n0.504664 0.455924 0.167933 C\n0.955924 0.004664 0.667933 C\n0.004664 0.371478 0.667933 C\n0.371478 0.955924 0.667933 C\n0.544076 0.128522 0.832067 C\n0.128522 0.495336 0.832067 C\n0.495336 0.544076 0.832067 C\n0.044076 0.995336 0.332067 C\n0.995336 0.628522 0.332067 C\n0.628522 0.044076 0.332067 C\n0.265176 0.808556 0.502214 C\n0.808556 0.424055 0.502214 C\n0.424055 0.265176 0.502214 C\n0.765176 0.924055 0.002214 C\n0.924055 0.308556 0.002214 C\n0.308556 0.765176 0.002214 C\n0.734824 0.191444 0.497786 C\n0.191444 0.575945 0.497786 C\n0.575945 0.734824 0.497786 C\n0.234824 0.075945 0.997786 C\n0.075945 0.691444 0.997786 C\n0.691444 0.234824 0.997786 C\n0.285511 0.046628 0.385057 S\n0.046628 0.282805 0.385057 S\n0.282805 0.285511 0.385057 S\n0.785511 0.782805 0.885057 S\n0.782805 0.546628 0.885057 S\n0.546628 0.785511 0.885057 S\n0.714489 0.953372 0.614943 S\n0.953372 0.717195 0.614943 S\n0.717195 0.714489 0.614943 S\n0.214489 0.217195 0.114943 S\n0.217195 0.453372 0.114943 S\n0.453372 0.214489 0.114943 S\n0.407772 0.955448 0.222871 N\n0.955448 0.413909 0.222871 N\n0.413909 0.407772 0.222871 N\n0.907772 0.913909 0.722871 N\n0.913909 0.455448 0.722871 N\n0.455448 0.907772 0.722871 N\n0.592228 0.044552 0.777129 N\n0.044552 0.586091 0.777129 N\n0.586091 0.592228 0.777129 N\n0.092228 0.086091 0.277129 N\n0.086091 0.544552 0.277129 N\n0.544552 0.092228 0.277129 N\n0.333908 0.835925 0.388746 N\n0.835925 0.441421 0.388746 N\n0.441421 0.333908 0.388746 N\n0.833908 0.941421 0.888746 N\n0.941421 0.335925 0.888746 N\n0.335925 0.833908 0.888746 N\n0.666092 0.164075 0.611254 N\n0.164075 0.558579 0.611254 N\n0.558579 0.666092 0.611254 N\n0.166092 0.058579 0.111254 N\n0.058579 0.664075 0.111254 N\n0.664075 0.166092 0.111254 N\n0.552674 0.552674 0.341977 N\n0.052674 0.052674 0.841977 N\n0.447326 0.447326 0.658023 N\n0.947326 0.947326 0.158023 N\n0.611298 0.598172 0.341716 O\n0.598172 0.448814 0.341716 O\n0.448814 0.611298 0.341716 O\n0.111298 0.948814 0.841716 O\n0.948814 0.098172 0.841716 O\n0.098172 0.111298 0.841716 O\n0.388702 0.401828 0.658284 O\n0.401828 0.551186 0.658284 O\n0.551186 0.388702 0.658284 O\n0.888702 0.051186 0.158284 O\n0.051186 0.901828 0.158284 O\n0.901828 0.888702 0.158284 O\n",
"nsites": 186,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.2639458998183046,
"density_atomic": 0.08763686044363277,
"volume": 2122.3946072284675,
"volume_molar": 6.8716984263412595,
"formula_full": "Ni2 H96 C36 S12 N28 O12",
"formula_reduced": "NiH48C18S6(N7O3)2",
"formula_anonymous": "AB6C6D14E18F48",
"energy": -1061.77155622,
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"updated_at": "2021-11-28T01:37:54.285000Z",
"spacegroup": 167
},
{
"id": "mp-680136",
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{
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{
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{
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0.705258 0.645205 Nb\n0.499843 0.294135 0.754061 Nb\n0.266303 0.673172 0.442096 Nb\n0.079597 0.801936 0.096830 Si\n0.151357 0.005615 0.168364 Si\n0.101216 0.221207 0.698109 Si\n0.842322 0.359321 0.835136 Si\n0.920403 0.198064 0.903170 Si\n0.905507 0.201972 0.994423 Si\n0.481720 0.193267 0.389364 Si\n0.080069 0.204242 0.788849 Si\n0.327989 0.622832 0.966513 Si\n0.246160 0.992595 0.433782 Si\n0.671665 0.793906 0.496158 Si\n0.898784 0.778793 0.301891 Si\n0.501132 0.782836 0.701427 Si\n0.313197 0.220042 0.595098 Si\n0.526685 0.600976 0.763170 Si\n0.919931 0.795758 0.211151 Si\n0.473315 0.399024 0.236830 Si\n0.931414 0.987328 0.367797 Si\n0.068586 0.012672 0.632203 Si\n0.474561 0.014281 0.230281 Si\n0.272757 0.778302 0.896521 Si\n0.750227 0.641332 0.566232 Si\n0.498868 0.217164 0.298573 Si\n0.919174 0.601470 0.365507 Si\n0.157678 0.640679 0.164864 Si\n0.848643 0.994385 0.831636 Si\n0.249773 0.358668 0.433768 Si\n0.080826 0.398530 0.634493 Si\n0.672011 0.377168 0.033487 Si\n0.753840 0.007405 0.566218 Si\n0.328335 0.206094 0.503842 Si\n0.525439 0.985719 0.769719 Si\n0.290771 0.771142 0.805398 Si\n0.518280 0.806733 0.610636 Si\n0.709229 0.228858 0.194602 Si\n0.658879 0.004258 0.035737 Si\n0.686803 0.779958 0.404902 Si\n0.094493 0.798028 0.005577 Si\n0.727243 0.221698 0.103479 Si\n0.341121 0.995742 0.964263 Si\n0.055468 0.321916 0.408612 O\n0.238418 0.849925 0.440092 O\n0.402651 0.180432 0.340370 O\n0.068078 0.360001 0.322252 O\n0.663585 0.094790 0.216724 O\n0.290655 0.760629 0.693821 O\n0.510713 0.626514 0.074706 O\n0.261156 0.090780 0.619616 O\n0.401006 0.678028 0.785573 O\n0.764492 0.816849 0.453427 O\n0.116546 0.627790 0.388615 O\n0.127262 0.265037 0.909941 O\n0.328785 0.660114 0.918088 O\n0.369570 0.798311 0.854134 O\n0.709345 0.239371 0.306179 O\n0.289912 0.241573 0.797020 O\n0.761582 0.150075 0.559908 O\n0.881476 0.059002 0.878817 O\n0.280775 0.379739 0.211755 O\n0.207204 0.322081 0.611582 O\n0.228094 0.299827 0.479182 O\n0.818476 0.455622 0.363944 O\n0.690239 0.766425 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"elements": [
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],
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"density": 2.8180204947655336,
"density_atomic": 0.06716494891971346,
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"volume_molar": 8.966195697101845,
"formula_full": "K20 Nb10 Si40 O115",
"formula_reduced": "K4Nb2Si8O23",
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"updated_at": "2021-11-28T01:35:13.131000Z",
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},
{
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"formula_full": "Cu8 H96 C40 S32 N8",
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}
]
}