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{
"id": "mp-1199766",
"created_at": "2022-09-04T14:46:08.866326Z",
"structure_string": "Cs4 Na4 B40 H124 N28\n1.0\n8.760893 0.014494 0.074150\n2.018714 14.006027 0.288952\n0.076840 -0.086785 17.908218\nCs Na B H N\n4 4 40 124 28\ndirect\n0.235547 0.495623 0.889054 Cs\n0.764453 0.504377 0.110946 Cs\n0.721352 0.505421 0.619600 Cs\n0.278648 0.494579 0.380400 Cs\n0.275583 0.162688 0.639060 Na\n0.724417 0.837312 0.360940 Na\n0.637967 0.846920 0.845836 Na\n0.362033 0.153080 0.154164 Na\n0.319916 0.653315 0.209542 B\n0.680084 0.346685 0.790458 B\n0.132761 0.672683 0.023376 B\n0.867239 0.327317 0.976624 B\n0.191690 0.742082 0.171378 B\n0.808310 0.257918 0.828622 B\n0.151449 0.619221 0.181683 B\n0.848551 0.380779 0.818317 B\n0.336910 0.576074 0.137381 B\n0.663090 0.423926 0.862619 B\n0.377144 0.698635 0.127358 B\n0.622856 0.301365 0.872642 B\n0.216581 0.753751 0.071480 B\n0.783419 0.246249 0.928520 B\n0.057290 0.697331 0.110044 B\n0.942710 0.302669 0.889956 B\n0.159991 0.580158 0.085641 B\n0.840009 0.419842 0.914359 B\n0.319162 0.636426 0.047015 B\n0.680838 0.363574 0.952985 B\n0.698978 0.343599 0.473526 B\n0.301022 0.656401 0.526474 B\n0.877905 0.348548 0.284018 B\n0.122095 0.651452 0.715982 B\n0.821271 0.259049 0.427756 B\n0.178729 0.740951 0.572244 B\n0.868853 0.378038 0.445365 B\n0.131147 0.621962 0.554635 B\n0.684086 0.431319 0.407191 B\n0.315914 0.568681 0.592809 B\n0.635849 0.312418 0.389650 B\n0.364151 0.687582 0.610350 B\n0.791284 0.262948 0.327969 B\n0.208716 0.737052 0.672031 B\n0.956138 0.309647 0.367304 B\n0.043862 0.690353 0.632696 B\n0.859094 0.431353 0.352555 B\n0.140906 0.568647 0.647445 B\n0.694032 0.384869 0.312980 B\n0.305968 0.615131 0.687020 B\n0.264377 0.364158 0.702574 H\n0.735623 0.635842 0.297426 H\n0.190483 0.297708 0.765942 H\n0.809517 0.702292 0.234058 H\n0.379765 0.294555 0.758702 H\n0.620235 0.705445 0.241298 H\n0.278428 0.345985 0.552329 H\n0.721572 0.654015 0.447671 H\n0.388232 0.270819 0.498662 H\n0.611768 0.729181 0.501338 H\n0.198600 0.278312 0.494670 H\n0.801400 0.721688 0.505330 H\n0.998005 0.295056 0.621170 H\n0.001995 0.704944 0.378830 H\n0.920719 0.205555 0.590671 H\n0.079281 0.794445 0.409329 H\n0.925791 0.224868 0.681357 H\n0.074209 0.775132 0.318643 H\n0.606721 0.164134 0.693774 H\n0.393279 0.835866 0.306226 H\n0.640300 0.083836 0.627801 H\n0.359700 0.916164 0.372199 H\n0.589114 0.196914 0.606209 H\n0.410886 0.803086 0.393791 H\n0.098759 0.089172 0.757987 H\n0.901241 0.910829 0.242013 H\n0.207680 0.988640 0.736779 H\n0.792320 0.011360 0.263221 H\n0.259936 0.057204 0.801908 H\n0.740064 0.942796 0.198092 H\n0.252704 0.956788 0.575005 H\n0.747296 0.043212 0.424995 H\n0.239329 0.030288 0.502764 H\n0.760671 0.969712 0.497236 H\n0.404683 0.999611 0.544405 H\n0.595317 0.000389 0.455595 H\n0.796150 0.688311 0.750038 H\n0.203850 0.311689 0.249962 H\n0.739512 0.625868 0.820689 H\n0.260488 0.374132 0.179311 H\n0.612765 0.671769 0.758485 H\n0.387235 0.328231 0.241515 H\n0.619625 0.763938 0.014215 H\n0.380375 0.236062 0.985785 H\n0.686717 0.690714 0.947892 H\n0.313283 0.309286 0.052108 H\n0.806149 0.744887 0.995472 H\n0.193851 0.255113 0.004528 H\n0.297233 0.867144 0.877914 H\n0.702767 0.132856 0.122086 H\n0.330340 0.775872 0.821637 H\n0.669660 0.224128 0.178363 H\n0.362775 0.761470 0.911864 H\n0.637225 0.238530 0.088136 H\n0.656124 0.902892 0.675855 H\n0.343876 0.097108 0.324145 H\n0.499893 0.853408 0.690858 H\n0.500107 0.146592 0.309142 H\n0.498638 0.967300 0.706773 H\n0.501362 0.032700 0.293227 H\n0.963772 0.842980 0.887907 H\n0.036228 0.157020 0.112093 H\n0.972482 0.832603 0.797168 H\n0.027518 0.167397 0.202832 H\n0.934145 0.939193 0.834713 H\n0.065855 0.060807 0.165287 H\n0.620945 0.053281 0.922718 H\n0.379055 0.946719 0.077282 H\n0.541516 0.064437 0.841463 H\n0.458484 0.935563 0.158537 H\n0.446362 0.025746 0.911841 H\n0.553638 0.974254 0.088159 H\n0.886290 0.970547 0.680364 H\n0.113710 0.029453 0.319636 H\n0.944049 0.022063 0.605305 H\n0.055951 0.977937 0.394695 H\n0.954889 0.905235 0.609684 H\n0.045111 0.094765 0.390316 H\n0.920222 0.911188 0.067707 H\n0.079778 0.088812 0.932293 H\n0.778886 0.916803 0.007626 H\n0.221114 0.083197 0.992374 H\n0.855808 0.012811 0.025651 H\n0.144192 0.987189 0.974349 H\n0.379828 0.647353 0.269316 H\n0.620172 0.352647 0.730684 H\n0.072729 0.679260 0.963534 H\n0.927271 0.320740 0.036466 H\n0.147693 0.813683 0.206183 H\n0.852307 0.186317 0.793817 H\n0.071995 0.582131 0.225540 H\n0.928005 0.417869 0.774460 H\n0.419989 0.500620 0.142203 H\n0.580011 0.499380 0.857797 H\n0.496683 0.731226 0.122870 H\n0.503317 0.268774 0.877130 H\n0.221352 0.832348 0.044954 H\n0.778648 0.167652 0.955046 H\n0.921554 0.726110 0.117632 H\n0.078446 0.273890 0.882368 H\n0.116166 0.505309 0.072085 H\n0.883834 0.494691 0.927915 H\n0.415762 0.611113 -0.000081 H\n0.584238 0.388887 0.000081 H\n0.641206 0.341159 0.534218 H\n0.358794 0.658841 0.465782 H\n0.935216 0.349741 0.223210 H\n0.064784 0.650259 0.776790 H\n0.862156 0.182704 0.457914 H\n0.137844 0.817296 0.542086 H\n0.952757 0.406923 0.489878 H\n0.047243 0.593077 0.510122 H\n0.605711 0.507066 0.418277 H\n0.394289 0.492934 0.581723 H\n0.513364 0.283386 0.385243 H\n0.486636 0.716614 0.614757 H\n0.780586 0.188957 0.297135 H\n0.219414 0.811043 0.702865 H\n0.090998 0.277109 0.370960 H\n0.909002 0.722891 0.629040 H\n0.908022 0.506090 0.343009 H\n0.091978 0.493910 0.656991 H\n0.597131 0.418525 0.268973 H\n0.402869 0.581475 0.731027 H\n0.280026 0.298850 0.728819 N\n0.719974 0.701150 0.271181 N\n0.289065 0.279113 0.530147 N\n0.710935 0.720887 0.469853 N\n0.987976 0.225238 0.632512 N\n0.012024 0.774762 0.367488 N\n0.568785 0.144236 0.643175 N\n0.431215 0.855764 0.356825 N\n0.210606 0.058289 0.750286 N\n0.789394 0.941711 0.249714 N\n0.289144 0.017583 0.554243 N\n0.710856 0.982417 0.445757 N\n0.707809 0.684470 0.787381 N\n0.292191 0.315530 0.212619 N\n0.699282 0.754359 0.971727 N\n0.300718 0.245641 0.028273 N\n0.371955 0.806466 0.867275 N\n0.628045 0.193534 0.132725 N\n0.564367 0.901817 0.711618 N\n0.435633 0.098183 0.288382 N\n0.913451 0.870123 0.839449 N\n0.086549 0.129877 0.160551 N\n0.554017 0.020615 0.887692 N\n0.445983 0.979385 0.112308 N\n0.886498 0.967765 0.623381 N\n0.113502 0.032235 0.376619 N\n0.821734 0.953120 0.049654 N\n0.178266 0.046880 0.950346 N\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Cs",
"Na",
"B",
"H",
"N"
],
"chemical_system": "B-Cs-H-N-Na",
"density": 1.1890327817791948,
"density_atomic": 0.09103171167245584,
"volume": 2197.0365746787943,
"volume_molar": 6.615431753791976,
"formula_full": "Cs4 Na4 B40 H124 N28",
"formula_reduced": "CsNaB10H31N7",
"formula_anonymous": "ABC7D10E31",
"energy": -1003.42467614,
"energy_per_atom": -5.0171233807,
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"band_gap": 2.8805,
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"is_magnetic": false,
"total_magnetization": 0.0082547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.172000Z",
"spacegroup": 2
},
{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
"structure_string": "Ca16 Zr40 Ti16 O128\n1.0\n10.251994 0.000000 0.000000\n0.000000 15.409310 0.000000\n0.000000 0.000000 15.421208\nCa Zr Ti O\n16 40 16 128\ndirect\n0.126340 0.581511 0.332108 Ca\n0.626340 0.418489 0.167892 Ca\n0.876164 0.583134 0.167442 Ca\n0.876164 0.083134 0.332558 Ca\n0.623836 0.583134 0.667442 Ca\n0.623836 0.083134 0.832558 Ca\n0.373660 0.581511 0.832108 Ca\n0.126340 0.081511 0.167892 Ca\n0.123836 0.916866 0.667442 Ca\n0.373660 0.081511 0.667892 Ca\n0.626340 0.918489 0.332108 Ca\n0.376164 0.416866 0.332558 Ca\n0.376164 0.916866 0.167442 Ca\n0.873660 0.418489 0.667892 Ca\n0.873660 0.918489 0.832108 Ca\n0.123836 0.416866 0.832558 Ca\n0.392986 0.410238 0.980012 Zr\n0.387998 0.586789 0.482335 Zr\n0.356016 0.230663 0.839840 Zr\n0.607014 0.589762 0.019988 Zr\n0.637590 0.231059 0.663411 Zr\n0.125217 0.765277 0.483324 Zr\n0.625217 0.734723 0.483324 Zr\n0.107014 0.910238 0.019988 Zr\n0.874783 0.234723 0.516676 Zr\n0.356016 0.730663 0.660160 Zr\n0.612002 0.413211 0.517665 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"elements": [
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"density": 4.842195450446651,
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"volume": 2436.183124694665,
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"formula_full": "Ca16 Zr40 Ti16 O128",
"formula_reduced": "Ca2Zr5Ti2O16",
"formula_anonymous": "A2B2C5D16",
"energy": -1876.32483055,
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"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 O\n0.341498 0.076751 0.009816 O\n0.158502 0.576751 0.009816 O\n0.341498 0.076751 0.490184 O\n0.841498 0.423249 0.509816 O\n0.658502 0.923249 0.990184 O\n0.579217 0.072982 0.415614 O\n0.920783 0.572982 0.084386 O\n0.420783 0.927018 0.915614 O\n0.079217 0.427018 0.584386 O\n0.420783 0.927018 0.584386 O\n0.079217 0.427018 0.915614 O\n0.579217 0.072982 0.084386 O\n0.920783 0.572982 0.415614 O\n0.565700 0.419970 0.083723 O\n0.934300 0.919970 0.416277 O\n0.434300 0.580030 0.583723 O\n0.065700 0.080030 0.916277 O\n0.434300 0.580030 0.916277 O\n0.065700 0.080030 0.583723 O\n0.565700 0.419970 0.416277 O\n0.934300 0.919970 0.083723 O\n0.850145 0.068124 0.327712 O\n0.649855 0.568124 0.172288 O\n0.149855 0.931876 0.827712 O\n0.350145 0.431876 0.672288 O\n0.149855 0.931876 0.672288 O\n0.350145 0.431876 0.827712 O\n0.850145 0.068124 0.172288 O\n0.649855 0.568124 0.327712 O\n0.833141 0.413569 0.170002 O\n0.666859 0.913569 0.329998 O\n0.166859 0.586431 0.670002 O\n0.333141 0.086431 0.829998 O\n0.166859 0.586431 0.829998 O\n0.333141 0.086431 0.670002 O\n0.833141 0.413569 0.329998 O\n0.666859 0.913569 0.170002 O\n0.846199 0.757043 0.009780 O\n0.653801 0.257043 0.490220 O\n0.153801 0.242957 0.509780 O\n0.346199 0.742957 0.990220 O\n0.153801 0.242957 0.990220 O\n0.346199 0.742957 0.509780 O\n0.846199 0.757043 0.490220 O\n0.653801 0.257043 0.009780 O\n0.817202 0.734905 0.163482 O\n0.682798 0.234905 0.336518 O\n0.182798 0.265095 0.663482 O\n0.317202 0.765095 0.836518 O\n0.182798 0.265095 0.836518 O\n0.317202 0.765095 0.663482 O\n0.817202 0.734905 0.336518 O\n0.682798 0.234905 0.163482 O\n0.605293 0.743824 0.074259 O\n0.894707 0.243824 0.425741 O\n0.394707 0.256176 0.574259 O\n0.105293 0.756176 0.925741 O\n0.394707 0.256176 0.925741 O\n0.105293 0.756176 0.574259 O\n0.605293 0.743824 0.425741 O\n0.894707 0.243824 0.074259 O\n0.407629 0.563944 0.250000 O\n0.092371 0.063944 0.250000 O\n0.592371 0.436056 0.750000 O\n0.907629 0.936056 0.750000 O\n0.417203 0.918182 0.250000 O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.50497859955559,
"density_atomic": 0.07858938897463581,
"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
"energy_per_atom": -7.8043723433,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1385.02646866,
"band_gap": 0.0435999999999996,
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"is_magnetic": true,
"total_magnetization": 200.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
"id": "mp-1199816",
"created_at": "2022-09-04T14:44:14.674451Z",
"structure_string": "Cu8 H96 C8 N48 Cl32 O8\n1.0\n10.394633 0.000000 0.000000\n0.000000 11.640205 0.000000\n0.000000 0.000000 18.795715\nCu H C N Cl O\n8 96 8 48 32 8\ndirect\n0.014755 0.241365 0.485664 Cu\n0.514755 0.258635 0.514336 Cu\n0.985245 0.741365 0.014336 Cu\n0.485245 0.758635 0.985664 Cu\n0.985245 0.758635 0.514336 Cu\n0.485245 0.741365 0.485664 Cu\n0.014755 0.258635 0.985664 Cu\n0.514755 0.241365 0.014336 Cu\n0.254651 0.372932 0.881932 H\n0.754651 0.127068 0.118068 H\n0.745349 0.872932 0.618068 H\n0.245349 0.627068 0.381932 H\n0.745349 0.627068 0.118068 H\n0.245349 0.872932 0.881932 H\n0.254651 0.127068 0.381932 H\n0.754651 0.372932 0.618068 H\n0.250265 0.442018 0.808210 H\n0.750265 0.057982 0.191790 H\n0.749735 0.942018 0.691790 H\n0.249735 0.557982 0.308210 H\n0.749735 0.557982 0.191790 H\n0.249735 0.942018 0.808210 H\n0.250265 0.057982 0.308210 H\n0.750265 0.442018 0.691790 H\n0.933135 0.142208 0.674873 H\n0.433135 0.357792 0.325127 H\n0.066865 0.642208 0.825127 H\n0.566865 0.857792 0.174873 H\n0.066865 0.857792 0.325127 H\n0.566865 0.642208 0.674873 H\n0.933135 0.357792 0.174873 H\n0.433135 0.142208 0.825127 H\n0.965225 0.051618 0.558711 H\n0.465225 0.448382 0.441289 H\n0.034775 0.551618 0.941289 H\n0.534775 0.948382 0.058711 H\n0.034775 0.948382 0.441289 H\n0.534775 0.551618 0.558711 H\n0.965225 0.448382 0.058711 H\n0.465225 0.051618 0.941289 H\n0.842795 0.147047 0.561646 H\n0.342795 0.352953 0.438354 H\n0.157205 0.647047 0.938354 H\n0.657205 0.852953 0.061646 H\n0.157205 0.852953 0.438354 H\n0.657205 0.647047 0.561646 H\n0.842795 0.352953 0.061646 H\n0.342795 0.147047 0.938354 H\n0.153317 0.454690 0.521041 H\n0.653317 0.045310 0.478959 H\n0.846683 0.954690 0.978959 H\n0.346683 0.545310 0.021041 H\n0.846683 0.545310 0.478959 H\n0.346683 0.954690 0.521041 H\n0.153317 0.045310 0.021041 H\n0.653317 0.454690 0.978959 H\n0.095590 0.501132 0.597857 H\n0.595590 0.998868 0.402143 H\n0.904410 0.001132 0.902143 H\n0.404410 0.498868 0.097857 H\n0.904410 0.498868 0.402143 H\n0.404410 0.001132 0.597857 H\n0.095590 0.998868 0.097857 H\n0.595590 0.501132 0.902143 H\n0.231905 0.413445 0.594618 H\n0.731905 0.086555 0.405382 H\n0.768095 0.913445 0.905382 H\n0.268095 0.586555 0.094618 H\n0.768095 0.586555 0.405382 H\n0.268095 0.913445 0.594618 H\n0.231905 0.086555 0.094618 H\n0.731905 0.413445 0.905382 H\n0.112560 0.399257 0.707308 H\n0.612560 0.100743 0.292692 H\n0.887440 0.899257 0.792692 H\n0.387440 0.600743 0.207308 H\n0.887440 0.600743 0.292692 H\n0.387440 0.899257 0.707308 H\n0.112560 0.100743 0.207308 H\n0.612560 0.399257 0.792692 H\n0.154339 0.291452 0.797284 H\n0.654339 0.208548 0.202716 H\n0.845661 0.791452 0.702716 H\n0.345661 0.708548 0.297284 H\n0.845661 0.708548 0.202716 H\n0.345661 0.791452 0.797284 H\n0.154339 0.208548 0.297284 H\n0.654339 0.291452 0.702716 H\n0.009005 0.216509 0.778026 H\n0.509005 0.283491 0.221974 H\n0.990995 0.716509 0.721974 H\n0.490995 0.783491 0.278026 H\n0.990995 0.783491 0.221974 H\n0.490995 0.716509 0.778026 H\n0.009005 0.283491 0.278026 H\n0.509005 0.216509 0.721974 H\n0.155393 0.170369 0.746122 H\n0.655393 0.329631 0.253878 H\n0.844607 0.670369 0.753878 H\n0.344607 0.829631 0.246122 H\n0.844607 0.829631 0.253878 H\n0.344607 0.670369 0.746122 H\n0.155393 0.329631 0.246122 H\n0.655393 0.170369 0.753878 H\n0.043662 0.276355 0.634287 C\n0.543662 0.223645 0.365713 C\n0.956338 0.776355 0.865713 C\n0.456338 0.723645 0.134287 C\n0.956338 0.723645 0.365713 C\n0.456338 0.776355 0.634287 C\n0.043662 0.223645 0.134287 C\n0.543662 0.276355 0.865713 C\n0.984985 0.172875 0.631788 N\n0.484985 0.327125 0.368212 N\n0.015015 0.672875 0.868212 N\n0.515015 0.827125 0.131788 N\n0.015015 0.827125 0.368212 N\n0.515015 0.672875 0.631788 N\n0.984985 0.327125 0.131788 N\n0.484985 0.172875 0.868212 N\n0.941208 0.137144 0.564147 N\n0.441208 0.362856 0.435853 N\n0.058792 0.637144 0.935853 N\n0.558792 0.862856 0.064147 N\n0.058792 0.862856 0.435853 N\n0.558792 0.637144 0.564147 N\n0.941208 0.362856 0.064147 N\n0.441208 0.137144 0.935853 N\n0.057521 0.332329 0.573539 N\n0.557521 0.167671 0.426461 N\n0.942479 0.832329 0.926461 N\n0.442479 0.667671 0.073539 N\n0.942479 0.667671 0.426461 N\n0.442479 0.832329 0.573539 N\n0.057521 0.167671 0.073539 N\n0.557521 0.332329 0.926461 N\n0.139134 0.430084 0.574011 N\n0.639134 0.069916 0.425989 N\n0.860866 0.930084 0.925989 N\n0.360866 0.569916 0.074011 N\n0.860866 0.569916 0.425989 N\n0.360866 0.930084 0.574011 N\n0.139134 0.069916 0.074011 N\n0.639134 0.430084 0.925989 N\n0.088013 0.314651 0.697801 N\n0.588013 0.185349 0.302199 N\n0.911987 0.814651 0.802199 N\n0.411987 0.685349 0.197801 N\n0.911987 0.685349 0.302199 N\n0.411987 0.814651 0.697801 N\n0.088013 0.185349 0.197801 N\n0.588013 0.314651 0.802199 N\n0.097278 0.241958 0.757767 N\n0.597278 0.258042 0.242233 N\n0.902722 0.741958 0.742233 N\n0.402722 0.758042 0.257767 N\n0.902722 0.758042 0.242233 N\n0.402722 0.741958 0.757767 N\n0.097278 0.258042 0.257767 N\n0.597278 0.241958 0.742233 N\n0.246810 0.134170 0.490155 Cl\n0.746810 0.365830 0.509845 Cl\n0.753190 0.634170 0.009845 Cl\n0.253190 0.865830 0.990155 Cl\n0.753190 0.865830 0.509845 Cl\n0.253190 0.634170 0.490155 Cl\n0.246810 0.365830 0.990155 Cl\n0.746810 0.134170 0.009845 Cl\n0.090071 0.381186 0.410768 Cl\n0.590071 0.118814 0.589232 Cl\n0.909929 0.881186 0.089232 Cl\n0.409929 0.618814 0.910768 Cl\n0.909929 0.618814 0.589232 Cl\n0.409929 0.881186 0.410768 Cl\n0.090071 0.118814 0.910768 Cl\n0.590071 0.381186 0.089232 Cl\n0.932760 0.125088 0.398038 Cl\n0.432760 0.374912 0.601962 Cl\n0.067240 0.625088 0.101962 Cl\n0.567240 0.874912 0.898038 Cl\n0.067240 0.874912 0.601962 Cl\n0.567240 0.625088 0.398038 Cl\n0.932760 0.374912 0.898038 Cl\n0.432760 0.125088 0.101962 Cl\n0.329342 0.074302 0.734141 Cl\n0.829342 0.425698 0.265859 Cl\n0.670658 0.574302 0.765859 Cl\n0.170658 0.925698 0.234141 Cl\n0.670658 0.925698 0.265859 Cl\n0.170658 0.574302 0.734141 Cl\n0.329342 0.425698 0.234141 Cl\n0.829342 0.074302 0.765859 Cl\n0.260181 0.364559 0.828761 O\n0.760181 0.135441 0.171239 O\n0.739819 0.864559 0.671239 O\n0.239819 0.635441 0.328761 O\n0.739819 0.635441 0.171239 O\n0.239819 0.864559 0.828761 O\n0.260181 0.135441 0.328761 O\n0.760181 0.364559 0.671239 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.9247333942786786,
"density_atomic": 0.08794301589852521,
"volume": 2274.1999231726822,
"volume_molar": 6.847776026863539,
"formula_full": "Cu8 H96 C8 N48 Cl32 O8",
"formula_reduced": "CuH12CN6Cl4O",
"formula_anonymous": "ABCD4E6F12",
"energy": -1043.98961775,
"energy_per_atom": -5.21994808875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.51761775,
"band_gap": 0.6396,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3318573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.337000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:47:18.493541Z",
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0.821106 H\n0.051946 0.556331 0.678894 H\n0.556331 0.051946 0.178894 H\n0.948054 0.443669 0.321106 H\n0.062068 0.552545 0.391533 H\n0.447455 0.937932 0.108467 H\n0.937932 0.447455 0.608467 H\n0.552545 0.062068 0.891533 H\n0.193558 0.503251 0.329600 H\n0.496749 0.806442 0.170400 H\n0.806442 0.496749 0.670400 H\n0.503251 0.193558 0.829601 H\n0.064808 0.786404 0.171542 H\n0.213596 0.935192 0.328458 H\n0.935192 0.213596 0.828458 H\n0.786404 0.064808 0.671542 H\n0.992175 0.708530 0.306222 H\n0.291470 0.007825 0.193778 H\n0.007825 0.291470 0.693778 H\n0.708530 0.992175 0.806222 H\n0.996436 0.193341 0.002560 H\n0.806659 0.003564 0.497440 H\n0.003564 0.806659 0.997440 H\n0.193341 0.996436 0.502560 H\n0.176392 0.483047 0.034193 H\n0.516953 0.823608 0.465807 H\n0.823608 0.516953 0.965807 H\n0.483047 0.176392 0.534193 H\n0.353443 0.885282 0.758004 C\n0.114718 0.646557 0.741996 C\n0.646557 0.114718 0.241996 C\n0.885282 0.353443 0.258004 C\n0.144168 0.647718 0.235653 C\n0.352282 0.855832 0.264347 C\n0.855832 0.352282 0.764347 C\n0.647718 0.144168 0.735653 C\n0.013510 0.292538 0.973466 C\n0.707462 0.986490 0.526534 C\n0.986490 0.707462 0.026534 C\n0.292538 0.013510 0.473466 C\n0.275847 0.492541 0.003398 C\n0.507459 0.724153 0.496602 C\n0.724153 0.507459 0.996602 C\n0.492541 0.275847 0.503398 C\n0.390599 0.390868 0.760574 C\n0.609132 0.609401 0.739426 C\n0.609401 0.609132 0.239426 C\n0.390868 0.390599 0.260574 C\n0.114001 0.154769 0.234971 C\n0.845231 0.885999 0.265029 C\n0.885999 0.845231 0.765029 C\n0.154769 0.114001 0.734971 C\n0.215384 0.989224 0.007389 C\n0.010776 0.784616 0.492611 C\n0.784616 0.010776 0.992611 C\n0.989224 0.215384 0.507389 C\n0.490002 0.206043 0.022382 C\n0.793957 0.509998 0.477618 C\n0.509998 0.793957 0.977618 C\n0.206043 0.490002 0.522382 C\n0.481646 0.406396 0.671103 N\n0.593604 0.518354 0.828897 N\n0.518354 0.593604 0.328897 N\n0.406396 0.481646 0.171103 N\n0.317825 0.475565 0.758360 N\n0.524435 0.682175 0.741640 N\n0.682175 0.524435 0.241640 N\n0.475565 0.317825 0.258360 N\n0.028411 0.077474 0.324778 N\n0.922526 0.971589 0.175222 N\n0.971589 0.922526 0.675222 N\n0.077474 0.028411 0.824778 N\n0.187271 0.234176 0.238719 N\n0.765824 0.812729 0.261281 N\n0.812729 0.765824 0.761281 N\n0.234176 0.187271 0.738719 N\n0.354887 0.894015 0.668349 N\n0.105985 0.645113 0.831651 N\n0.645113 0.105985 0.331651 N\n0.894015 0.354887 0.168349 N\n0.435049 0.962771 0.754730 N\n0.037229 0.564951 0.745270 N\n0.564951 0.037229 0.245270 N\n0.962771 0.435049 0.254730 N\n0.134803 0.563887 0.326603 N\n0.436113 0.865197 0.173397 N\n0.865197 0.436113 0.673397 N\n0.563887 0.134803 0.826603 N\n0.059666 0.720227 0.237839 N\n0.279773 0.940334 0.262161 N\n0.940334 0.279773 0.762161 N\n0.720227 0.059666 0.737839 N\n0.374551 0.298120 0.841718 O\n0.701880 0.625449 0.658282 O\n0.625449 0.701880 0.158282 O\n0.298120 0.374551 0.341718 O\n0.126258 0.148226 0.151600 O\n0.851774 0.873742 0.348400 O\n0.873742 0.851774 0.848400 O\n0.148226 0.126258 0.651600 O\n0.189141 0.094150 0.973849 O\n0.905850 0.810859 0.526151 O\n0.810859 0.905850 0.026151 O\n0.094150 0.189141 0.473849 O\n0.389626 0.148504 0.043007 O\n0.851496 0.610374 0.456993 O\n0.610374 0.851496 0.956993 O\n0.148504 0.389626 0.543007 O\n0.115192 0.342595 0.957532 O\n0.657405 0.884808 0.542468 O\n0.884808 0.657405 0.042468 O\n0.342595 0.115192 0.457532 O\n0.324775 0.400550 0.999447 O\n0.599450 0.675225 0.500553 O\n0.675225 0.599450 0.000553 O\n0.400550 0.324775 0.499447 O\n0.229665 0.655864 0.152754 O\n0.344136 0.770335 0.347246 O\n0.770335 0.344136 0.847246 O\n0.655864 0.229665 0.652754 O\n0.275555 0.805817 0.841915 O\n0.194183 0.724445 0.658085 O\n0.724445 0.194183 0.158085 O\n0.805817 0.275555 0.341915 O\n0.930035 0.349930 0.957465 O\n0.650070 0.069965 0.542535 O\n0.069965 0.650070 0.042535 O\n0.349930 0.930035 0.457465 O\n0.335403 0.595532 0.973145 O\n0.404468 0.664597 0.526855 O\n0.664597 0.404468 0.026855 O\n0.595532 0.335403 0.473145 O\n0.170274 0.899065 0.002075 O\n0.100935 0.829726 0.497925 O\n0.829726 0.100935 0.997925 O\n0.899065 0.170274 0.502075 O\n0.575030 0.156186 0.042342 O\n0.843814 0.424970 0.457658 O\n0.424970 0.843814 0.957658 O\n0.156186 0.575030 0.542342 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8983798688896678,
"density_atomic": 0.10372099656505836,
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"volume_molar": 5.806096122709976,
"formula_full": "Zn8 H80 C32 N32 O48",
"formula_reduced": "ZnH10C4(N2O3)2",
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"updated_at": "2021-11-28T01:35:49.610000Z",
"spacegroup": 15
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 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C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
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"elements": [
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"Pt",
"C",
"S",
"N",
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],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-685869",
"created_at": "2022-09-04T14:40:35.797713Z",
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"elements": [
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},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 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}
]
}