HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=21",
"results": [
{
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.31667614,
"band_gap": 2.8805,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.172000Z",
"spacegroup": 2
},
{
"id": "mp-1205269",
"created_at": "2022-09-04T14:41:23.249289Z",
"structure_string": "Na8 B48 S32 I48 O64\n1.0\n0.000000 0.000000 11.796575\n20.442079 0.000000 0.000000\n0.000000 20.743788 0.000000\nNa B S I O\n8 48 32 48 64\ndirect\n0.689556 0.021328 0.108935 Na\n0.810444 0.521328 0.391065 Na\n0.310444 0.978672 0.608935 Na\n0.189556 0.478672 0.891065 Na\n0.310444 0.978672 0.891065 Na\n0.189556 0.478672 0.608935 Na\n0.689556 0.021328 0.391065 Na\n0.810444 0.521328 0.108935 Na\n0.106882 0.713309 0.179627 B\n0.393118 0.213309 0.320373 B\n0.893118 0.286691 0.679627 B\n0.606882 0.786691 0.820373 B\n0.893118 0.286691 0.820373 B\n0.606882 0.786691 0.679627 B\n0.106882 0.713309 0.320373 B\n0.393118 0.213309 0.179627 B\n0.096961 0.662296 0.250000 B\n0.403039 0.162296 0.250000 B\n0.903039 0.337704 0.750000 B\n0.596961 0.837704 0.750000 B\n0.228201 0.668034 0.206652 B\n0.271799 0.168034 0.293348 B\n0.771799 0.331966 0.706652 B\n0.728201 0.831966 0.793348 B\n0.771799 0.331966 0.793348 B\n0.728201 0.831966 0.706652 B\n0.228201 0.668034 0.293348 B\n0.271799 0.168034 0.206652 B\n0.244208 0.751026 0.180039 B\n0.255792 0.251026 0.319961 B\n0.755792 0.248974 0.680039 B\n0.744208 0.748974 0.819961 B\n0.755792 0.248974 0.819961 B\n0.744208 0.748974 0.680039 B\n0.244208 0.751026 0.319961 B\n0.255792 0.251026 0.180039 B\n0.122327 0.796086 0.206680 B\n0.377673 0.296086 0.293320 B\n0.877673 0.203914 0.706680 B\n0.622327 0.703914 0.793320 B\n0.877673 0.203914 0.793320 B\n0.622327 0.703914 0.706680 B\n0.122327 0.796086 0.293320 B\n0.377673 0.296086 0.206680 B\n0.031521 0.741288 0.250000 B\n0.468479 0.241288 0.250000 B\n0.968479 0.258712 0.750000 B\n0.531521 0.758712 0.750000 B\n0.319234 0.722912 0.250000 B\n0.180766 0.222912 0.250000 B\n0.680766 0.277088 0.750000 B\n0.819234 0.777088 0.750000 B\n0.253677 0.802049 0.250000 B\n0.246323 0.302049 0.250000 B\n0.746323 0.197951 0.750000 B\n0.753677 0.697951 0.750000 B\n0.882474 0.158308 0.060454 S\n0.617526 0.658308 0.439546 S\n0.117526 0.841692 0.560454 S\n0.382474 0.341692 0.939546 S\n0.117526 0.841692 0.939546 S\n0.382474 0.341692 0.560454 S\n0.882474 0.158308 0.439546 S\n0.617526 0.658308 0.060454 S\n0.709320 0.357414 0.047280 S\n0.790680 0.857414 0.452720 S\n0.290680 0.642586 0.547280 S\n0.209320 0.142586 0.952720 S\n0.290680 0.642586 0.952720 S\n0.209320 0.142586 0.547280 S\n0.709320 0.357414 0.452720 S\n0.790680 0.857414 0.047280 S\n0.376468 0.955875 0.075342 S\n0.123532 0.455875 0.424658 S\n0.623532 0.044125 0.575342 S\n0.876468 0.544125 0.924658 S\n0.623532 0.044125 0.924658 S\n0.876468 0.544125 0.575342 S\n0.376468 0.955875 0.424658 S\n0.123532 0.455875 0.075342 S\n0.921752 0.030615 0.250000 S\n0.578248 0.530615 0.250000 S\n0.078248 0.969385 0.750000 S\n0.421752 0.469385 0.750000 S\n0.848951 0.390126 0.250000 S\n0.651049 0.890126 0.250000 S\n0.151049 0.609874 0.750000 S\n0.348951 0.109874 0.750000 S\n0.021748 0.688938 0.089751 I\n0.478252 0.188938 0.410249 I\n0.978252 0.311062 0.589751 I\n0.521748 0.811062 0.910249 I\n0.978252 0.311062 0.910249 I\n0.521748 0.811062 0.589751 I\n0.021748 0.688938 0.410249 I\n0.478252 0.188938 0.089751 I\n0.994276 0.573792 0.250000 I\n0.505724 0.073792 0.250000 I\n0.005724 0.426208 0.750000 I\n0.494276 0.926208 0.750000 I\n0.297721 0.586613 0.151423 I\n0.202279 0.086613 0.348577 I\n0.702279 0.413387 0.651423 I\n0.797721 0.913387 0.848577 I\n0.702279 0.413387 0.848577 I\n0.797721 0.913387 0.651423 I\n0.297721 0.586613 0.348577 I\n0.202279 0.086613 0.151423 I\n0.333771 0.775383 0.091044 I\n0.166229 0.275383 0.408956 I\n0.666229 0.224617 0.591044 I\n0.833771 0.724617 0.908956 I\n0.666229 0.224617 0.908956 I\n0.833771 0.724617 0.591044 I\n0.333771 0.775383 0.408956 I\n0.166229 0.275383 0.091044 I\n0.055640 0.878150 0.151538 I\n0.444360 0.378150 0.348462 I\n0.944360 0.121850 0.651538 I\n0.555640 0.621850 0.848462 I\n0.944360 0.121850 0.848462 I\n0.555640 0.621850 0.651538 I\n0.055640 0.878150 0.348462 I\n0.444360 0.378150 0.151538 I\n0.847696 0.751337 0.250000 I\n0.652304 0.251337 0.250000 I\n0.152304 0.248663 0.750000 I\n0.347696 0.748663 0.750000 I\n0.503272 0.710763 0.250000 I\n0.996728 0.210763 0.250000 I\n0.496728 0.289237 0.750000 I\n0.003272 0.789237 0.750000 I\n0.348643 0.893530 0.250000 I\n0.151357 0.393530 0.250000 I\n0.651357 0.106470 0.750000 I\n0.848643 0.606470 0.750000 I\n0.958392 0.111972 0.030147 O\n0.541608 0.611972 0.469853 O\n0.041608 0.888028 0.530147 O\n0.458392 0.388028 0.969853 O\n0.041608 0.888028 0.969853 O\n0.458392 0.388028 0.530147 O\n0.958392 0.111972 0.469853 O\n0.541608 0.611972 0.030147 O\n0.783147 0.131798 0.093233 O\n0.716853 0.631798 0.406767 O\n0.216853 0.868202 0.593233 O\n0.283147 0.368202 0.906767 O\n0.216853 0.868202 0.906767 O\n0.283147 0.368202 0.593233 O\n0.783147 0.131798 0.406767 O\n0.716853 0.631798 0.093233 O\n0.794818 0.316384 0.077108 O\n0.705182 0.816384 0.422892 O\n0.205182 0.683616 0.577108 O\n0.294818 0.183616 0.922892 O\n0.205182 0.683616 0.922892 O\n0.294818 0.183616 0.577108 O\n0.794818 0.316384 0.422892 O\n0.705182 0.816384 0.077108 O\n0.722946 0.427929 0.053669 O\n0.777054 0.927929 0.446331 O\n0.277054 0.572071 0.553669 O\n0.222946 0.072071 0.946331 O\n0.277054 0.572071 0.946331 O\n0.222946 0.072071 0.553669 O\n0.722946 0.427929 0.446331 O\n0.777054 0.927929 0.053669 O\n0.494661 0.973534 0.085406 O\n0.005339 0.473534 0.414594 O\n0.505339 0.026466 0.585406 O\n0.994661 0.526466 0.914594 O\n0.505339 0.026466 0.914594 O\n0.994661 0.526466 0.585406 O\n0.494661 0.973534 0.414594 O\n0.005339 0.473534 0.085406 O\n0.338091 0.952691 0.008737 O\n0.161909 0.452691 0.491263 O\n0.661909 0.047309 0.508737 O\n0.838091 0.547309 0.991263 O\n0.661909 0.047309 0.991263 O\n0.838091 0.547309 0.508737 O\n0.338091 0.952691 0.491263 O\n0.161909 0.452691 0.008737 O\n0.856938 0.030911 0.190301 O\n0.643062 0.530911 0.309699 O\n0.143062 0.969089 0.690301 O\n0.356938 0.469089 0.809699 O\n0.143062 0.969089 0.809699 O\n0.356938 0.469089 0.690301 O\n0.856938 0.030911 0.309699 O\n0.643062 0.530911 0.190301 O\n0.832664 0.426638 0.190423 O\n0.667336 0.926638 0.309577 O\n0.167336 0.573362 0.690423 O\n0.332664 0.073362 0.809577 O\n0.167336 0.573362 0.809577 O\n0.332664 0.073362 0.690423 O\n0.832664 0.426638 0.309577 O\n0.667336 0.926638 0.190423 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"B",
"S",
"I",
"O"
],
"chemical_system": "B-I-Na-O-S",
"density": 2.9359159324514543,
"density_atomic": 0.03998167041936675,
"volume": 5002.29224797776,
"volume_molar": 15.062254019989448,
"formula_full": "Na8 B48 S32 I48 O64",
"formula_reduced": "NaB6S4(I3O4)2",
"formula_anonymous": "AB4C6D6E8",
"energy": -1060.01582938,
"energy_per_atom": -5.3000791469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.85582938,
"band_gap": 1.1801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.329000Z",
"spacegroup": 62
},
{
"id": "mp-849776",
"created_at": "2022-09-04T14:42:49.468227Z",
"structure_string": "In8 H80 C24 O88\n1.0\n11.384231 0.000000 0.000000\n0.000000 8.760299 0.000000\n0.000000 1.033613 20.484962\nIn H C O\n8 80 24 88\ndirect\n0.237407 0.060733 0.699272 In\n0.247588 0.112910 0.990181 In\n0.747588 0.387090 0.509819 In\n0.737407 0.439267 0.800728 In\n0.262593 0.560733 0.199272 In\n0.252412 0.612910 0.490181 In\n0.752412 0.887090 0.009819 In\n0.762593 0.939267 0.300728 In\n0.104396 0.002053 0.153648 H\n0.436992 0.031691 0.427568 H\n0.851158 0.043740 0.606740 H\n0.353270 0.037234 0.241931 H\n0.001931 0.031096 0.676873 H\n0.013298 0.020537 0.758151 H\n0.477547 0.070593 0.726389 H\n0.451647 0.085094 0.188329 H\n0.460928 0.077676 0.645640 H\n0.267381 0.118321 0.390082 H\n0.507470 0.129493 0.554097 H\n0.957256 0.134922 0.580419 H\n0.324675 0.179604 0.310638 H\n0.585119 0.170088 0.111960 H\n0.938426 0.165242 0.824529 H\n0.650031 0.134943 0.820031 H\n0.207199 0.185849 0.275725 H\n0.011883 0.182489 0.377120 H\n0.678619 0.187283 0.891843 H\n0.298239 0.230231 0.445099 H\n0.798239 0.269769 0.054901 H\n0.511883 0.317511 0.122880 H\n0.707199 0.314151 0.224275 H\n0.178619 0.312717 0.608157 H\n0.085119 0.329912 0.388040 H\n0.824675 0.320396 0.189362 H\n0.150031 0.365057 0.679969 H\n0.438426 0.334758 0.675471 H\n0.767381 0.381679 0.109918 H\n0.457256 0.365078 0.919581 H\n0.951647 0.414906 0.311671 H\n0.007470 0.370507 0.945903 H\n0.960928 0.422324 0.854360 H\n0.853270 0.462766 0.258069 H\n0.977547 0.429407 0.773611 H\n0.936992 0.468309 0.072432 H\n0.513298 0.479463 0.741849 H\n0.501931 0.468904 0.823127 H\n0.604396 0.497947 0.346352 H\n0.648842 0.543740 0.106740 H\n0.351158 0.456260 0.893260 H\n0.395604 0.502053 0.653648 H\n0.498069 0.531096 0.176873 H\n0.486702 0.520537 0.258151 H\n0.063008 0.531691 0.927568 H\n0.022453 0.570593 0.226389 H\n0.146730 0.537234 0.741931 H\n0.039072 0.577676 0.145640 H\n0.992530 0.629493 0.054097 H\n0.048353 0.585094 0.688329 H\n0.542744 0.634922 0.080419 H\n0.232619 0.618321 0.890082 H\n0.561574 0.665242 0.324529 H\n0.849969 0.634943 0.320031 H\n0.175325 0.679604 0.810638 H\n0.914881 0.670088 0.611960 H\n0.821381 0.687283 0.391843 H\n0.292801 0.685849 0.775725 H\n0.488117 0.682489 0.877120 H\n0.201761 0.730231 0.945099 H\n0.701761 0.769769 0.554901 H\n0.321381 0.812717 0.108157 H\n0.988117 0.817511 0.622880 H\n0.792801 0.814151 0.724275 H\n0.349969 0.865057 0.179969 H\n0.061574 0.834758 0.175471 H\n0.414881 0.829912 0.888040 H\n0.675325 0.820396 0.689362 H\n0.042744 0.865078 0.419581 H\n0.492530 0.870507 0.445903 H\n0.732619 0.881679 0.609918 H\n0.539072 0.922324 0.354360 H\n0.548353 0.914906 0.811671 H\n0.522453 0.929407 0.273611 H\n0.986702 0.979463 0.241849 H\n0.998069 0.968904 0.323127 H\n0.646730 0.962766 0.758069 H\n0.148842 0.956260 0.393260 H\n0.563008 0.968309 0.572432 H\n0.895604 0.997947 0.846352 H\n0.259684 0.003207 0.847985 C\n0.520396 0.066630 0.976465 C\n0.770138 0.108904 0.427840 C\n0.976060 0.081211 0.991693 C\n0.231871 0.175536 0.839832 C\n0.725283 0.232561 0.377173 C\n0.225283 0.267439 0.122827 C\n0.731871 0.324464 0.660168 C\n0.270138 0.391096 0.072160 C\n0.476060 0.418789 0.508307 C\n0.020396 0.433370 0.523535 C\n0.759684 0.496793 0.652015 C\n0.240316 0.503207 0.347985 C\n0.979604 0.566630 0.476465 C\n0.523940 0.581211 0.491693 C\n0.729862 0.608904 0.927840 C\n0.268129 0.675536 0.339832 C\n0.774717 0.732561 0.877173 C\n0.274717 0.767439 0.622827 C\n0.768129 0.824464 0.160168 C\n0.023940 0.918789 0.008307 C\n0.229862 0.891096 0.572160 C\n0.479604 0.933370 0.023535 C\n0.740316 0.996793 0.152015 C\n0.947034 0.004152 0.284902 O\n0.421792 0.998456 0.217428 O\n0.723575 0.054285 0.094587 O\n0.209644 0.022821 0.592470 O\n0.491863 0.032924 0.579621 O\n0.936941 0.041191 0.606725 O\n0.731393 0.070139 0.203223 O\n0.961546 0.056595 0.826335 O\n0.259383 0.113176 0.299654 O\n0.628355 0.070028 0.961013 O\n0.205817 0.135003 0.102592 O\n0.426930 0.116752 0.690127 O\n0.865750 0.097808 0.987822 O\n0.314161 0.128649 0.429681 O\n0.785512 0.147669 0.485675 O\n0.711830 0.192743 0.319182 O\n0.443597 0.162188 0.956727 O\n0.509820 0.205860 0.128878 O\n0.051024 0.187083 0.983248 O\n0.698229 0.208432 0.845282 O\n0.221106 0.229840 0.782034 O\n0.725216 0.251011 0.608599 O\n0.225216 0.248989 0.891401 O\n0.009820 0.294140 0.371122 O\n0.721106 0.270160 0.717966 O\n0.198229 0.291568 0.654718 O\n0.211830 0.307257 0.180818 O\n0.551024 0.312917 0.516752 O\n0.285512 0.352331 0.014325 O\n0.943597 0.337812 0.543273 O\n0.814161 0.371351 0.070319 O\n0.705817 0.364997 0.397408 O\n0.759383 0.386824 0.200346 O\n0.365750 0.402192 0.512178 O\n0.926930 0.383248 0.809873 O\n0.231393 0.429861 0.296777 O\n0.128355 0.429972 0.538987 O\n0.223575 0.445715 0.405413 O\n0.461546 0.443405 0.673665 O\n0.436941 0.458809 0.893275 O\n0.921792 0.501544 0.282572 O\n0.447034 0.495848 0.215098 O\n0.991863 0.467076 0.920379 O\n0.709644 0.477179 0.907530 O\n0.290356 0.522821 0.092470 O\n0.008137 0.532924 0.079621 O\n0.552966 0.504152 0.784902 O\n0.078208 0.498456 0.717428 O\n0.563059 0.541191 0.106725 O\n0.538454 0.556595 0.326335 O\n0.776425 0.554285 0.594587 O\n0.871645 0.570028 0.461013 O\n0.768607 0.570139 0.703223 O\n0.073070 0.616752 0.190127 O\n0.634250 0.597808 0.487822 O\n0.240617 0.613176 0.799654 O\n0.294183 0.635003 0.602592 O\n0.185839 0.628649 0.929681 O\n0.056403 0.662188 0.456727 O\n0.714488 0.647669 0.985675 O\n0.448976 0.687083 0.483248 O\n0.788170 0.692743 0.819182 O\n0.801771 0.708432 0.345282 O\n0.278894 0.729840 0.282034 O\n0.990180 0.705860 0.628878 O\n0.774784 0.751011 0.108599 O\n0.274784 0.748989 0.391401 O\n0.778894 0.770160 0.217966 O\n0.301771 0.791568 0.154718 O\n0.948976 0.812917 0.016752 O\n0.490180 0.794140 0.871122 O\n0.556403 0.837812 0.043273 O\n0.288170 0.807257 0.680818 O\n0.214488 0.852331 0.514325 O\n0.685839 0.871351 0.570319 O\n0.134250 0.902192 0.012178 O\n0.573070 0.883248 0.309873 O\n0.794183 0.864997 0.897408 O\n0.371645 0.929972 0.038987 O\n0.740617 0.886824 0.700346 O\n0.038454 0.943405 0.173665 O\n0.268607 0.929861 0.796777 O\n0.063059 0.958809 0.393275 O\n0.508137 0.967076 0.420379 O\n0.790356 0.977179 0.407530 O\n0.276425 0.945715 0.905413 O\n0.578208 0.001544 0.782572 O\n0.052966 0.995848 0.715098 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.190845858587529,
"density_atomic": 0.0978976358421806,
"volume": 2042.9502539000755,
"volume_molar": 6.151466997331997,
"formula_full": "In8 H80 C24 O88",
"formula_reduced": "InH10C3O11",
"formula_anonymous": "AB3C10D11",
"energy": -1230.39178965,
"energy_per_atom": -6.15195894825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1169.93578965,
"band_gap": 3.4852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.753000Z",
"spacegroup": 14
},
{
"id": "mp-1202309",
"created_at": "2022-09-04T14:40:43.561589Z",
"structure_string": "Al20 H80 N20 F80\n1.0\n11.758454 0.000000 0.000000\n-0.000000 11.758454 0.000000\n0.000000 -0.000000 12.918508\nAl H N F\n20 80 20 80\ndirect\n0.250000 0.250000 0.746469 Al\n0.250000 0.250000 0.246469 Al\n0.750000 0.750000 0.253531 Al\n0.750000 0.750000 0.753531 Al\n0.174509 0.542800 0.753266 Al\n0.174509 0.957200 0.253266 Al\n0.325491 0.542800 0.253266 Al\n0.325491 0.957200 0.753266 Al\n0.542800 0.174509 0.753266 Al\n0.957200 0.174509 0.253266 Al\n0.542800 0.325491 0.253266 Al\n0.957200 0.325491 0.753266 Al\n0.825491 0.457200 0.246734 Al\n0.825491 0.042800 0.746734 Al\n0.674509 0.457200 0.746734 Al\n0.674509 0.042800 0.246734 Al\n0.457200 0.825491 0.246734 Al\n0.042800 0.825491 0.746734 Al\n0.457200 0.674509 0.746734 Al\n0.042800 0.674509 0.246734 Al\n0.134125 0.467139 0.997404 H\n0.134125 0.032861 0.497404 H\n0.365875 0.467139 0.497404 H\n0.365875 0.032861 0.997404 H\n0.467139 0.134125 0.997404 H\n0.032861 0.134125 0.497404 H\n0.467139 0.365875 0.497404 H\n0.032861 0.365875 0.997404 H\n0.865875 0.532861 0.002596 H\n0.865875 0.967139 0.502596 H\n0.634125 0.532861 0.502596 H\n0.634125 0.967139 0.002596 H\n0.532861 0.865875 0.002596 H\n0.967139 0.865875 0.502596 H\n0.532861 0.634125 0.502596 H\n0.967139 0.634125 0.002596 H\n0.058261 0.441739 0.107968 H\n0.058261 0.058261 0.607968 H\n0.441739 0.441739 0.607968 H\n0.441739 0.058261 0.107968 H\n0.941739 0.558261 0.892032 H\n0.941739 0.941739 0.392032 H\n0.558261 0.558261 0.392032 H\n0.558261 0.941739 0.892032 H\n0.154369 0.345631 0.065534 H\n0.154369 0.154369 0.565534 H\n0.345631 0.345631 0.565534 H\n0.345631 0.154369 0.065534 H\n0.845631 0.654369 0.934466 H\n0.845631 0.845631 0.434466 H\n0.654369 0.654369 0.434466 H\n0.654369 0.845631 0.934466 H\n0.111589 0.010653 0.916161 H\n0.111589 0.489347 0.416161 H\n0.388411 0.010653 0.416161 H\n0.388411 0.489347 0.916161 H\n0.010653 0.111589 0.916161 H\n0.489347 0.111589 0.416161 H\n0.010653 0.388411 0.416161 H\n0.489347 0.388411 0.916161 H\n0.888411 0.989347 0.083839 H\n0.888411 0.510653 0.583839 H\n0.611589 0.989347 0.583839 H\n0.611589 0.510653 0.083839 H\n0.989347 0.888411 0.083839 H\n0.510653 0.888411 0.583839 H\n0.989347 0.611589 0.583839 H\n0.510653 0.611589 0.083839 H\n0.150023 0.150023 0.922187 H\n0.150023 0.349977 0.422187 H\n0.349977 0.150023 0.422187 H\n0.349977 0.349977 0.922187 H\n0.849977 0.849977 0.077813 H\n0.849977 0.650023 0.577813 H\n0.650023 0.849977 0.577813 H\n0.650023 0.650023 0.077813 H\n0.085779 0.085779 0.023947 H\n0.085779 0.414221 0.523947 H\n0.414221 0.085779 0.523947 H\n0.414221 0.414221 0.023947 H\n0.914221 0.914221 0.976053 H\n0.914221 0.585779 0.476053 H\n0.585779 0.914221 0.476053 H\n0.585779 0.585779 0.976053 H\n0.248876 0.677732 0.954283 H\n0.248876 0.822268 0.454283 H\n0.251124 0.677732 0.454283 H\n0.251124 0.822268 0.954283 H\n0.677732 0.248876 0.954283 H\n0.822268 0.248876 0.454283 H\n0.677732 0.251124 0.454283 H\n0.822268 0.251124 0.954283 H\n0.751124 0.322268 0.045717 H\n0.751124 0.177732 0.545717 H\n0.748876 0.322268 0.545717 H\n0.748876 0.177732 0.045717 H\n0.322268 0.751124 0.045717 H\n0.177732 0.751124 0.545717 H\n0.322268 0.748876 0.545717 H\n0.177732 0.748876 0.045717 H\n0.094030 0.405970 0.042853 N\n0.094030 0.094030 0.542853 N\n0.405970 0.405970 0.542853 N\n0.405970 0.094030 0.042853 N\n0.905970 0.594030 0.957147 N\n0.905970 0.905970 0.457147 N\n0.594030 0.594030 0.457147 N\n0.594030 0.905970 0.957147 N\n0.089857 0.089857 0.944089 N\n0.089857 0.410143 0.444089 N\n0.410143 0.089857 0.444089 N\n0.410143 0.410143 0.944089 N\n0.910143 0.910143 0.055911 N\n0.910143 0.589857 0.555911 N\n0.589857 0.910143 0.555911 N\n0.589857 0.589857 0.055911 N\n0.250000 0.750000 -0.000000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 -0.000000 N\n0.750000 0.250000 0.500000 N\n0.250000 0.250000 0.606987 F\n0.250000 0.250000 0.106987 F\n0.750000 0.750000 0.393013 F\n0.750000 0.750000 0.893013 F\n0.250000 0.250000 0.885307 F\n0.250000 0.250000 0.385307 F\n0.750000 0.750000 0.114693 F\n0.750000 0.750000 0.614693 F\n0.033724 0.466276 0.775701 F\n0.033724 0.033724 0.275701 F\n0.466276 0.466276 0.275701 F\n0.466276 0.033724 0.775701 F\n0.966276 0.533724 0.224299 F\n0.966276 0.966276 0.724299 F\n0.533724 0.533724 0.724299 F\n0.533724 0.966276 0.224299 F\n0.149103 0.542894 0.618555 F\n0.149103 0.957106 0.118555 F\n0.350897 0.542894 0.118555 F\n0.350897 0.957106 0.618555 F\n0.542894 0.149103 0.618555 F\n0.957106 0.149103 0.118555 F\n0.542894 0.350897 0.118555 F\n0.957106 0.350897 0.618555 F\n0.850897 0.457106 0.381445 F\n0.850897 0.042894 0.881445 F\n0.649103 0.457106 0.881445 F\n0.649103 0.042894 0.381445 F\n0.457106 0.850897 0.381445 F\n0.042894 0.850897 0.881445 F\n0.457106 0.649103 0.881445 F\n0.042894 0.649103 0.381445 F\n0.108213 0.683409 0.764982 F\n0.108213 0.816591 0.264982 F\n0.391787 0.683409 0.264982 F\n0.391787 0.816591 0.764982 F\n0.683409 0.108213 0.764982 F\n0.816591 0.108213 0.264982 F\n0.683409 0.391787 0.264982 F\n0.816591 0.391787 0.764982 F\n0.891787 0.316591 0.235018 F\n0.891787 0.183409 0.735018 F\n0.608213 0.316591 0.735018 F\n0.608213 0.183409 0.235018 F\n0.316591 0.891787 0.235018 F\n0.183409 0.891787 0.735018 F\n0.316591 0.608213 0.735018 F\n0.183409 0.608213 0.235018 F\n0.251143 0.405425 0.745751 F\n0.251143 0.094575 0.245751 F\n0.248857 0.405425 0.245751 F\n0.248857 0.094575 0.745751 F\n0.405425 0.251143 0.745751 F\n0.094575 0.251143 0.245751 F\n0.405425 0.248857 0.245751 F\n0.094575 0.248857 0.745751 F\n0.748857 0.594575 0.254249 F\n0.748857 0.905425 0.754249 F\n0.751143 0.594575 0.754249 F\n0.751143 0.905425 0.254249 F\n0.594575 0.748857 0.254249 F\n0.905425 0.748857 0.754249 F\n0.594575 0.751143 0.754249 F\n0.905425 0.751143 0.254249 F\n0.194235 0.543720 0.892155 F\n0.194235 0.956280 0.392155 F\n0.305765 0.543720 0.392155 F\n0.305765 0.956280 0.892155 F\n0.543720 0.194235 0.892155 F\n0.956280 0.194235 0.392155 F\n0.543720 0.305765 0.392155 F\n0.956280 0.305765 0.892155 F\n0.805765 0.456280 0.107845 F\n0.805765 0.043720 0.607845 F\n0.694235 0.456280 0.607845 F\n0.694235 0.043720 0.107845 F\n0.456280 0.805765 0.107845 F\n0.043720 0.805765 0.607845 F\n0.456280 0.694235 0.607845 F\n0.043720 0.694235 0.107845 F\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 2.2500932009527292,
"density_atomic": 0.1119739988516616,
"volume": 1786.1289411031173,
"volume_molar": 5.378159949416361,
"formula_full": "Al20 H80 N20 F80",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -1105.21740282,
"energy_per_atom": -5.5260870141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.03740282,
"band_gap": 6.654,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 138
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 0.625222 0.751950 Sr\n0.753147 0.724415 0.752633 Sr\n0.755181 0.825604 0.756478 Sr\n0.755433 0.926440 0.754562 Sr\n0.748057 0.025200 0.248845 Sr\n0.748430 0.124891 0.249507 Sr\n0.750063 0.224981 0.250531 Sr\n0.749232 0.324991 0.249284 Sr\n0.750233 0.425165 0.250595 Sr\n0.749268 0.524927 0.249612 Sr\n0.749445 0.624983 0.249649 Sr\n0.743159 0.723960 0.243551 Sr\n0.742948 0.824559 0.243686 Sr\n0.750545 0.925366 0.251121 Sr\n0.000539 0.000203 0.502648 Fe\n0.001869 0.100078 0.501130 Fe\n0.999544 0.200108 0.498739 Fe\n0.000000 0.300000 0.500000 Fe\n0.000456 0.399892 0.501261 Fe\n0.998131 0.499922 0.498870 Fe\n-0.000539 0.599797 0.497352 Fe\n0.000000 0.800000 0.500000 Fe\n0.004239 0.999910 0.001385 Fe\n0.998920 0.099671 0.999474 Fe\n0.998547 0.200125 0.999898 Fe\n0.000000 0.300000 0.000000 Fe\n0.001453 0.399875 0.000102 Fe\n0.995761 0.600090 -0.001385 Fe\n0.000000 0.800000 0.000000 Fe\n0.005262 0.900775 0.005187 Fe\n0.001080 0.500329 0.000526 Fe\n0.994738 0.699225 0.994813 Fe\n-0.001274 0.699477 0.498623 Co\n0.001274 0.900523 0.501377 Co\n0.500050 0.049890 0.499802 Mo\n0.498867 0.149871 0.498855 Mo\n0.499880 0.250008 0.499863 Mo\n0.500120 0.349992 0.500137 Mo\n0.501133 0.450129 0.501145 Mo\n0.499950 0.550110 0.500198 Mo\n0.498617 0.649906 0.498645 Mo\n0.499645 0.749432 0.498759 Mo\n0.501383 0.950094 0.501355 Mo\n0.500355 0.850568 0.501241 Mo\n0.500769 0.049995 0.000071 Mo\n0.500024 0.149982 -0.000122 Mo\n0.499192 0.249887 0.999528 Mo\n0.500808 0.350113 0.000472 Mo\n0.499976 0.450018 0.000122 Mo\n0.499231 0.550005 -0.000071 Mo\n0.498925 0.649773 -0.000559 Mo\n0.498541 0.749508 0.998183 Mo\n0.501075 0.950227 0.000559 Mo\n0.501459 0.850492 0.001817 Mo\n0.247750 0.124879 0.749186 O\n0.250052 0.025304 0.750481 O\n0.248933 0.225507 0.753093 O\n0.249737 0.325447 0.753228 O\n0.249099 0.424986 0.749319 O\n0.247444 0.525276 0.750095 O\n0.255785 0.626075 0.757787 O\n0.260169 0.726489 0.761324 O\n0.253769 0.825125 0.753371 O\n0.258948 0.925694 0.759587 O\n0.214225 0.071488 0.499995 O\n0.213066 0.171430 0.500905 O\n0.213605 0.271350 0.499454 O\n0.213617 0.371381 0.498040 O\n0.214087 0.471711 0.500918 O\n0.214613 0.571747 0.501391 O\n0.217989 0.670687 0.500767 O\n0.221350 0.771147 0.501008 O\n0.224286 0.870265 0.499534 O\n0.215493 0.971571 0.499372 O\n0.289532 0.022324 0.499576 O\n0.291381 0.122347 0.500023 O\n0.293673 0.222325 0.504126 O\n0.291380 0.322327 0.503216 O\n0.290421 0.422591 0.500163 O\n0.293172 0.522792 0.502440 O\n0.288904 0.622212 0.502067 O\n0.295473 0.722669 0.500664 O\n0.290687 0.821884 0.499885 O\n0.287897 0.922468 0.499483 O\n0.248962 0.025127 0.250269 O\n0.248302 0.124973 0.248627 O\n0.254844 0.225437 0.253502 O\n0.253163 0.325274 0.252797 O\n0.248490 0.425073 0.249566 O\n0.250793 0.525140 0.250443 O\n0.250949 0.624839 0.249407 O\n0.258305 0.726128 0.259341 O\n0.257523 0.825577 0.257831 O\n0.248970 0.924787 0.249856 O\n0.749207 0.074860 0.749557 O\n0.751510 0.174927 0.750434 O\n0.746837 0.274726 0.747203 O\n0.745156 0.374563 0.746498 O\n0.751698 0.475027 0.751373 O\n0.751038 0.574873 0.749731 O\n0.751030 0.675213 0.750144 O\n0.742477 0.774423 0.742169 O\n0.741695 0.873872 0.740659 O\n0.749051 0.975161 0.750593 O\n0.706828 0.077208 0.497560 O\n0.709579 0.177409 0.499837 O\n0.708620 0.277673 0.496784 O\n0.706327 0.377675 0.495874 O\n0.708619 0.477653 0.499977 O\n0.710468 0.577676 0.500424 O\n0.712103 0.677532 0.500517 O\n0.704527 0.877331 0.499336 O\n0.709313 0.778116 0.500115 O\n0.711096 0.977788 0.497933 O\n0.221384 0.070618 0.998007 O\n0.225156 0.170809 0.001353 O\n0.218296 0.270847 0.998252 O\n0.217773 0.370822 0.997668 O\n0.224975 0.470642 0.000988 O\n0.221245 0.570506 0.998529 O\n0.216666 0.671750 0.003843 O\n0.213111 0.771610 0.000595 O\n0.208638 0.870723 0.995741 O\n0.216215 0.971265 0.001027 O\n0.785387 0.028253 0.498609 O\n0.785913 0.128289 0.499082 O\n0.786383 0.228619 0.501960 O\n0.786395 0.328650 0.500546 O\n0.785775 0.528512 0.500005 O\n0.786934 0.428570 0.499095 O\n0.784507 0.628429 0.500628 O\n0.775714 0.729735 0.500466 O\n0.778650 0.828853 0.498992 O\n0.782011 0.929313 0.499233 O\n0.283872 0.021639 -0.000323 O\n0.282067 0.121567 -0.000025 O\n0.286156 0.221517 0.001787 O\n0.284445 0.321705 0.001374 O\n0.281079 0.421533 -0.000491 O\n0.285022 0.521329 0.000384 O\n0.286387 0.621257 0.999746 O\n0.290804 0.721779 0.004327 O\n0.283588 0.821081 -0.000884 O\n0.285489 0.921060 0.998752 O\n0.752556 0.074724 0.249905 O\n0.750901 0.175014 0.250681 O\n0.750263 0.274554 0.246772 O\n0.751067 0.374493 0.246907 O\n0.752250 0.475121 0.250814 O\n0.749948 0.574696 0.249519 O\n0.741052 0.674306 0.240413 O\n0.739831 0.873511 0.238676 O\n0.746231 0.774875 0.246629 O\n0.744215 0.973925 0.242213 O\n0.714978 0.078671 0.999616 O\n0.715555 0.278295 0.998626 O\n0.718921 0.178467 0.000491 O\n0.713844 0.378483 0.998213 O\n0.717933 0.478433 0.000025 O\n0.716128 0.578361 0.000323 O\n0.716412 0.778919 0.000884 O\n0.714511 0.678940 0.001248 O\n0.709196 0.878221 0.995673 O\n0.713613 0.978743 0.000254 O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.498580649957593,
"density_atomic": 0.07822079582414534,
"volume": 2556.8648067661775,
"volume_molar": 7.6988998853180615,
"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
"formula_anonymous": "AB9C10D20E60",
"energy": -1551.92860347,
"energy_per_atom": -7.75964301735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1361.56460347,
"band_gap": 0.2971000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7159157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-1194884",
"created_at": "2022-09-04T14:47:20.421392Z",
"structure_string": "H84 C96 Xe2 Cl6 O12\n1.0\n12.197653 0.000000 0.000000\n-3.712278 12.591103 0.000000\n-4.142254 -4.410657 15.048144\nH C Xe Cl O\n84 96 2 6 12\ndirect\n0.403740 0.474468 0.877309 H\n0.596260 0.525532 0.122691 H\n0.379607 0.417098 0.966220 H\n0.620393 0.582902 0.033780 H\n0.532360 0.477759 0.715583 H\n0.467640 0.522241 0.284417 H\n0.328461 0.847194 0.577543 H\n0.671539 0.152806 0.422457 H\n0.646025 0.964110 0.990317 H\n0.353975 0.035890 0.009683 H\n0.190401 0.353541 0.780879 H\n0.809599 0.646459 0.219121 H\n0.167307 0.301428 0.871687 H\n0.832693 0.698572 0.128313 H\n0.873300 0.460388 0.510181 H\n0.126700 0.539612 0.489819 H\n0.935432 0.376328 0.449616 H\n0.064568 0.623672 0.550384 H\n0.823706 0.689660 0.953393 H\n0.176294 0.310340 0.046607 H\n0.408074 0.572873 0.446351 H\n0.591926 0.427127 0.553649 H\n0.563681 0.156825 0.811584 H\n0.436319 0.843175 0.188416 H\n0.690970 0.787324 0.989352 H\n0.309030 0.212676 0.010648 H\n0.393212 0.491416 0.568541 H\n0.606788 0.508584 0.431459 H\n0.383057 0.998418 0.717747 H\n0.616943 0.001582 0.282253 H\n0.369928 0.720600 0.872590 H\n0.630072 0.279400 0.127410 H\n0.493457 0.790556 0.971016 H\n0.506543 0.209444 0.028984 H\n0.304517 0.590888 0.758558 H\n0.695483 0.409112 0.241442 H\n0.335749 0.483426 0.696603 H\n0.664251 0.516574 0.303397 H\n0.267585 0.729810 0.756993 H\n0.732415 0.270190 0.243007 H\n0.242163 0.821201 0.694294 H\n0.757837 0.178799 0.305706 H\n0.080564 0.853140 0.879108 H\n0.919436 0.146860 0.120892 H\n0.755701 0.720281 0.454573 H\n0.244299 0.279719 0.545427 H\n0.852559 0.202687 0.712156 H\n0.147441 0.797313 0.287844 H\n0.847062 0.548163 0.679364 H\n0.152938 0.451837 0.320636 H\n0.569630 0.954964 0.453819 H\n0.430370 0.045036 0.546181 H\n0.947170 0.155643 0.973378 H\n0.052830 0.844357 0.026622 H\n0.862865 0.642714 0.564438 H\n0.137135 0.357286 0.435562 H\n0.756967 0.100154 0.553268 H\n0.243033 0.899846 0.446732 H\n0.074839 0.055355 0.931354 H\n0.925161 0.944645 0.068646 H\n0.974372 0.791471 0.521156 H\n0.025628 0.208529 0.478844 H\n0.054926 0.925767 0.593230 H\n0.945074 0.074233 0.406770 H\n0.055937 0.077876 0.635741 H\n0.944063 0.922124 0.364259 H\n0.970996 0.165292 0.620791 H\n0.029004 0.834708 0.379209 H\n0.142679 0.012378 0.723075 H\n0.857321 0.987622 0.276925 H\n0.179999 0.006541 0.833786 H\n0.820001 0.993459 0.166214 H\n0.891905 0.537379 0.914757 H\n0.108095 0.462621 0.085243 H\n0.902575 0.482487 0.806996 H\n0.097425 0.517513 0.193004 H\n0.427785 0.805941 0.338098 H\n0.572215 0.194059 0.661902 H\n0.371706 0.660553 0.331827 H\n0.628294 0.339447 0.668173 H\n0.860360 0.294600 0.994845 H\n0.139640 0.705400 0.005155 H\n0.715208 0.292642 0.927971 H\n0.284792 0.707358 0.072029 H\n0.493576 0.608423 0.792357 C\n0.506424 0.391577 0.207643 C\n0.341171 0.725815 0.649292 C\n0.658829 0.274185 0.350708 C\n0.490825 0.875755 0.871559 C\n0.509175 0.124245 0.128441 C\n0.353208 0.402469 0.894071 C\n0.646792 0.597531 0.105929 C\n0.567599 0.548635 0.774541 C\n0.432401 0.451365 0.225459 C\n0.345875 0.770066 0.577698 C\n0.654125 0.229934 0.422302 C\n0.590003 0.968580 0.927631 C\n0.409997 0.031420 0.072369 C\n0.217978 0.371836 0.853328 C\n0.782022 0.628164 0.146672 C\n0.686969 0.577914 0.830022 C\n0.313031 0.422086 0.169978 C\n0.375085 0.719614 0.506326 C\n0.624915 0.280386 0.493674 C\n0.621102 0.068124 0.904994 C\n0.378898 0.931876 0.095006 C\n0.956979 0.448977 0.504772 C\n0.043021 0.551023 0.495228 C\n0.731318 0.663943 0.908473 C\n0.268682 0.336057 0.091527 C\n0.388604 0.616642 0.501796 C\n0.611396 0.383358 0.498204 C\n0.544319 0.079663 0.829949 C\n0.455681 0.920337 0.170051 C\n0.655995 0.720628 0.927565 C\n0.344005 0.279372 0.072435 C\n0.381542 0.571534 0.572401 C\n0.618458 0.428466 0.427599 C\n0.442886 0.988531 0.776146 C\n0.557114 0.011469 0.223854 C\n0.538367 0.697216 0.870832 C\n0.461633 0.302784 0.129168 C\n0.362796 0.625354 0.648174 C\n0.637204 0.374646 0.351826 C\n0.416603 0.884770 0.792640 C\n0.583397 0.115230 0.207360 C\n0.467307 0.768385 0.898109 C\n0.532693 0.231615 0.101891 C\n0.367535 0.573740 0.724894 C\n0.632465 0.426260 0.275106 C\n0.310828 0.788068 0.724607 C\n0.689172 0.211932 0.275393 C\n0.033863 0.864595 0.743890 C\n0.966137 0.135405 0.256110 C\n0.862204 0.885660 0.540972 C\n0.137796 0.114340 0.459028 C\n0.967787 0.104923 0.733266 C\n0.032213 0.895077 0.266734 C\n0.029807 0.808714 0.809262 C\n0.970193 0.191286 0.190738 C\n0.756552 0.803997 0.479519 C\n0.243448 0.196003 0.520481 C\n0.899469 0.166812 0.759109 C\n0.100531 0.833188 0.240891 C\n0.960980 0.696219 0.787877 C\n0.039020 0.303781 0.212123 C\n0.649216 0.825653 0.450465 C\n0.350784 0.174347 0.549535 C\n0.886512 0.181928 0.843415 C\n0.113488 0.818072 0.156585 C\n0.901601 0.635651 0.698839 C\n0.098399 0.364349 0.301161 C\n0.650531 0.933959 0.475566 C\n0.349469 0.066041 0.524434 C\n0.952848 0.143759 0.906565 C\n0.047152 0.856241 0.093435 C\n0.909962 0.690428 0.633967 C\n0.090038 0.309572 0.366033 C\n0.757350 0.016053 0.533515 C\n0.242650 0.983947 0.466485 C\n0.023851 0.085135 0.881492 C\n0.976149 0.914865 0.118508 C\n0.972800 0.804097 0.653545 C\n0.027200 0.195903 0.346455 C\n0.862769 0.994358 0.569744 C\n0.137231 0.005642 0.430256 C\n0.030143 0.060748 0.795171 C\n0.969857 0.939252 0.204829 C\n0.972244 0.853853 0.575930 C\n0.027756 0.146147 0.424070 C\n0.970746 0.088410 0.638530 C\n0.029254 0.911590 0.361470 C\n0.103357 0.988850 0.773475 C\n0.896643 0.011150 0.226525 C\n0.877597 0.544455 0.846558 C\n0.122403 0.455545 0.153442 C\n0.431040 0.743714 0.374687 C\n0.568960 0.256286 0.625313 C\n0.778366 0.247041 0.937435 C\n0.221634 0.752959 0.062565 C\n0.695018 0.846591 0.719116 Xe\n0.304982 0.153409 0.280884 Xe\n0.394784 0.288122 0.850535 Cl\n0.605216 0.711878 0.149465 Cl\n0.176101 0.487840 0.893354 Cl\n0.823899 0.512160 0.106646 Cl\n0.028952 0.420439 0.604940 Cl\n0.971048 0.579561 0.395060 Cl\n0.753072 0.518358 0.799717 O\n0.246928 0.481642 0.200283 O\n0.389978 0.779529 0.445864 O\n0.610022 0.220471 0.554136 O\n0.729769 0.148579 0.960181 O\n0.270231 0.851421 0.039819 O\n0.954953 0.654211 0.859459 O\n0.045047 0.345789 0.140541 O\n0.547440 0.734245 0.399810 O\n0.452560 0.265755 0.600190 O\n0.804692 0.232698 0.856156 O\n0.195308 0.767302 0.143844 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"H",
"C",
"Xe",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Xe",
"density": 1.3687339106864795,
"density_atomic": 0.08653803035356925,
"volume": 2311.1226264667466,
"volume_molar": 6.958952885101825,
"formula_full": "H84 C96 Xe2 Cl6 O12",
"formula_reduced": "H42C48Xe(ClO2)3",
"formula_anonymous": "AB3C6D42E48",
"energy": -1273.4661381899998,
"energy_per_atom": -6.367330690949999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.22213819,
"band_gap": 3.5795000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.192000Z",
"spacegroup": 2
},
{
"id": "mp-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 H\n0.478323 0.974158 0.249478 H\n0.182215 0.449643 0.493343 H\n0.817785 0.949643 0.006657 H\n0.817785 0.550357 0.506657 H\n0.182215 0.050357 0.993343 H\n0.174393 0.501504 0.369733 H\n0.825607 0.001504 0.130267 H\n0.825607 0.498496 0.630267 H\n0.174393 0.998496 0.869733 H\n0.312568 0.456339 0.452233 H\n0.687432 0.956339 0.047767 H\n0.687432 0.543661 0.547767 H\n0.312568 0.043661 0.952233 H\n0.167565 0.659770 0.589035 H\n0.832435 0.159770 0.910965 H\n0.832435 0.340230 0.410965 H\n0.167565 0.840230 0.089035 H\n0.096232 0.623394 0.439884 H\n0.903768 0.123394 0.060116 H\n0.903768 0.376606 0.560116 H\n0.096232 0.876606 0.939884 H\n0.082676 0.583424 0.567717 H\n0.917324 0.083424 0.932283 H\n0.917324 0.416576 0.432283 H\n0.082676 0.916576 0.067717 H\n0.409645 0.667526 0.054368 H\n0.590355 0.167526 0.445632 H\n0.590355 0.332474 0.945632 H\n0.409645 0.832474 0.554368 H\n0.408811 0.576316 0.049451 H\n0.591189 0.076316 0.450549 H\n0.591189 0.423684 0.950549 H\n0.408811 0.923684 0.549451 H\n0.118980 0.692060 0.771855 H\n0.881020 0.192060 0.728145 H\n0.881020 0.307940 0.228145 H\n0.118980 0.807940 0.271855 H\n0.014043 0.696276 0.845372 H\n0.985957 0.196276 0.654628 H\n0.985957 0.303724 0.154628 H\n0.014043 0.803724 0.345372 H\n0.154157 0.743824 0.903930 H\n0.845843 0.243824 0.596070 H\n0.845843 0.256176 0.096070 H\n0.154157 0.756176 0.403930 H\n0.202217 0.676088 0.160790 H\n0.797783 0.176088 0.339210 H\n0.797783 0.323912 0.839210 H\n0.202217 0.823912 0.660790 H\n0.060506 0.632194 0.080938 H\n0.939494 0.132194 0.419062 H\n0.939494 0.367806 0.919062 H\n0.060506 0.867806 0.580938 H\n0.197098 0.586401 0.169307 H\n0.802902 0.086401 0.330693 H\n0.802902 0.413599 0.830693 H\n0.197098 0.913599 0.669307 H\n0.160596 0.497354 0.948182 H\n0.839404 0.997354 0.551818 H\n0.839404 0.502646 0.051818 H\n0.160596 0.002646 0.448182 H\n0.019463 0.541732 0.868398 H\n0.980537 0.041732 0.631602 H\n0.980537 0.458268 0.131602 H\n0.019463 0.958268 0.368398 H\n0.128966 0.532592 0.800830 H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 H\n0.526408 0.419886 0.489576 H\n0.473592 0.919886 0.010424 H\n0.901043 0.751467 0.023057 H\n0.098957 0.251467 0.476943 H\n0.098957 0.248533 0.976943 H\n0.901043 0.748533 0.523057 H\n0.807120 0.794228 0.887500 H\n0.192880 0.294228 0.612500 H\n0.192880 0.205772 0.112500 H\n0.807120 0.705772 0.387500 H\n0.787914 0.808303 0.028020 H\n0.212086 0.308303 0.471980 H\n0.212086 0.191697 0.971980 H\n0.787914 0.691697 0.528020 H\n0.681725 0.609746 0.087484 H\n0.318275 0.109746 0.412516 H\n0.318275 0.390254 0.912516 H\n0.681725 0.890254 0.587484 H\n0.698387 0.694109 0.146725 H\n0.301613 0.194109 0.353275 H\n0.301613 0.305891 0.853275 H\n0.698387 0.805891 0.646725 H\n0.830426 0.649816 0.147466 H\n0.169574 0.149816 0.352534 H\n0.169574 0.350184 0.852534 H\n0.830426 0.850184 0.647466 H\n0.384169 0.544504 0.732982 C\n0.615831 0.044504 0.767018 C\n0.615831 0.455496 0.267018 C\n0.384169 0.955496 0.232982 C\n0.392104 0.610742 0.502109 C\n0.607896 0.110742 0.997891 C\n0.607896 0.389258 0.497891 C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.50666074,
"band_gap": 2.7228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3273025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-1197124",
"created_at": "2022-09-04T14:46:56.145535Z",
"structure_string": "Cs12 Rh36 C76 O76\n1.0\n-9.569174 0.000000 0.094776\n-0.014618 0.000000 -19.485700\n0.000000 -19.678246 0.000000\nCs Rh C O\n12 36 76 76\ndirect\n0.231265 0.953014 0.087721 Cs\n0.731265 0.453014 0.412279 Cs\n0.768735 0.046986 0.912279 Cs\n0.268735 0.546986 0.587721 Cs\n0.785679 0.815226 0.433022 Cs\n0.285679 0.315226 0.066978 Cs\n0.214321 0.184774 0.566978 Cs\n0.714321 0.684774 0.933022 Cs\n0.733690 0.107460 0.668899 Cs\n0.233690 0.607460 0.831101 Cs\n0.266310 0.892540 0.331101 Cs\n0.766310 0.392540 0.168899 Cs\n0.734707 0.073484 0.414306 Rh\n0.234707 0.573484 0.085694 Rh\n0.265293 0.926516 0.585694 Rh\n0.765293 0.426516 0.914306 Rh\n0.879070 0.199174 0.381417 Rh\n0.379070 0.699174 0.118583 Rh\n0.120930 0.800826 0.618583 Rh\n0.620930 0.300826 0.881417 Rh\n0.583929 0.186009 0.355670 Rh\n0.083929 0.686009 0.144330 Rh\n0.416071 0.813991 0.644330 Rh\n0.916071 0.313991 0.855670 Rh\n0.772575 0.191252 0.249689 Rh\n0.272575 0.691252 0.250311 Rh\n0.227425 0.808748 0.750311 Rh\n0.727425 0.308748 0.749689 Rh\n0.922613 0.083203 0.304084 Rh\n0.422613 0.583203 0.195916 Rh\n0.077387 0.916797 0.695916 Rh\n0.577387 0.416797 0.804084 Rh\n0.638117 0.069040 0.279255 Rh\n0.138117 0.569040 0.220745 Rh\n0.361883 0.930960 0.720745 Rh\n0.861883 0.430960 0.779255 Rh\n0.823349 0.995678 0.199732 Rh\n0.323349 0.495678 0.300268 Rh\n0.176651 0.004322 0.800268 Rh\n0.676651 0.504322 0.699732 Rh\n0.969587 0.123454 0.169969 Rh\n0.469587 0.623454 0.330031 Rh\n0.030413 0.876546 0.830031 Rh\n0.530413 0.376546 0.669969 Rh\n0.683582 0.107920 0.143419 Rh\n0.183582 0.607920 0.356581 Rh\n0.316418 0.892080 0.856581 Rh\n0.816418 0.392080 0.643419 Rh\n0.718351 0.019628 0.493693 C\n0.218351 0.519628 0.006307 C\n0.281649 0.980372 0.506307 C\n0.781649 0.480372 0.993693 C\n0.961568 0.281004 0.412248 C\n0.461568 0.781004 0.087752 C\n0.038432 0.718996 0.587752 C\n0.538432 0.218996 0.912248 C\n0.453985 0.253473 0.380276 C\n0.953985 0.753473 0.119724 C\n0.546015 0.746527 0.619724 C\n0.046015 0.246527 0.880276 C\n0.842533 0.973355 0.107412 C\n0.342533 0.473355 0.392588 C\n0.157467 0.026645 0.892588 C\n0.657467 0.526645 0.607412 C\n0.842163 0.908507 0.240600 C\n0.342163 0.408507 0.259400 C\n0.157837 0.091493 0.759400 C\n0.657837 0.591493 0.740600 C\n0.140994 0.136484 0.126133 C\n0.640994 0.636484 0.373867 C\n0.859006 0.863516 0.873867 C\n0.359006 0.363516 0.626133 C\n0.554035 0.083400 0.076340 C\n0.054035 0.583400 0.423660 C\n0.445965 0.916600 0.923660 C\n0.945965 0.416600 0.576340 C\n0.852524 0.152159 0.469282 C\n0.352524 0.652159 0.030718 C\n0.147476 0.847841 0.530718 C\n0.647476 0.347841 0.969282 C\n0.562817 0.137775 0.444823 C\n0.062817 0.637775 0.055177 C\n0.437183 0.862225 0.555177 C\n0.937183 0.362225 0.944823 C\n0.915399 0.015009 0.376147 C\n0.415399 0.515009 0.123853 C\n0.084601 0.984991 0.623853 C\n0.584601 0.484991 0.876147 C\n0.614356 0.002826 0.353910 C\n0.114356 0.502826 0.146090 C\n0.385644 0.997174 0.646090 C\n0.885644 0.497174 0.853910 C\n0.057091 0.144521 0.360690 C\n0.557091 0.644521 0.139310 C\n0.942909 0.855479 0.639310 C\n0.442909 0.355479 0.860690 C\n0.462302 0.128638 0.287196 C\n0.962302 0.628638 0.212804 C\n0.537698 0.871362 0.712804 C\n0.037698 0.371362 0.787196 C\n0.945949 0.222862 0.198821 C\n0.445949 0.722862 0.301179 C\n0.054051 0.777138 0.801179 C\n0.554051 0.277138 0.698821 C\n0.632608 0.203419 0.168169 C\n0.132608 0.703419 0.331830 C\n0.367392 0.796581 0.831831 C\n0.867392 0.296581 0.668169 C\n0.849415 0.134081 0.084642 C\n0.349415 0.634081 0.415358 C\n0.150585 0.865919 0.915358 C\n0.650585 0.365919 0.584642 C\n0.725531 0.265924 0.314414 C\n0.225531 0.765924 0.185586 C\n0.274469 0.734076 0.685586 C\n0.774469 0.234076 0.814414 C\n0.046599 0.037210 0.237763 C\n0.546599 0.537210 0.262237 C\n0.953401 0.962790 0.762237 C\n0.453401 0.462790 0.737763 C\n0.585374 0.004039 0.207273 C\n0.085374 0.504039 0.292727 C\n0.414626 0.995961 0.792727 C\n0.914626 0.495961 0.707273 C\n0.707750 0.987692 0.543461 O\n0.207750 0.487692 0.956539 O\n0.292250 0.012308 0.456539 O\n0.792250 0.512308 0.043461 O\n0.015460 0.332154 0.429590 O\n0.515460 0.832154 0.070410 O\n0.984540 0.667846 0.570410 O\n0.484540 0.167846 0.929590 O\n0.372992 0.293928 0.398023 O\n0.872992 0.793928 0.101977 O\n0.627008 0.706072 0.601977 O\n0.127008 0.206072 0.898023 O\n0.857692 0.957038 0.050525 O\n0.357692 0.457038 0.449475 O\n0.142308 0.042962 0.949475 O\n0.642308 0.542962 0.550525 O\n0.850949 0.854507 0.265630 O\n0.350949 0.354507 0.234370 O\n0.149051 0.145493 0.734370 O\n0.649051 0.645493 0.765630 O\n0.243517 0.151417 0.096762 O\n0.743517 0.651417 0.403238 O\n0.756483 0.848583 0.903238 O\n0.256483 0.348583 0.596762 O\n0.472328 0.063683 0.036307 O\n0.972328 0.563683 0.463693 O\n0.527672 0.936317 0.963693 O\n0.027672 0.436317 0.536307 O\n0.881692 0.157973 0.528044 O\n0.381692 0.657973 0.971956 O\n0.118308 0.842027 0.471956 O\n0.618308 0.342027 0.028044 O\n0.500015 0.141582 0.496971 O\n0.000015 0.641582 0.003029 O\n0.499985 0.858418 0.503029 O\n0.999985 0.358418 0.996971 O\n0.965137 0.962637 0.395471 O\n0.465137 0.462637 0.104529 O\n0.034863 0.037363 0.604529 O\n0.534863 0.537363 0.895471 O\n0.569492 0.946513 0.364669 O\n0.069492 0.446513 0.135331 O\n0.430508 0.053487 0.635331 O\n0.930508 0.553487 0.864669 O\n0.172772 0.144220 0.381799 O\n0.672772 0.644220 0.118201 O\n0.827228 0.855780 0.618201 O\n0.327228 0.355780 0.881799 O\n0.352649 0.134478 0.260870 O\n0.852649 0.634478 0.239130 O\n0.647351 0.865522 0.739130 O\n0.147351 0.365522 0.760870 O\n0.004264 0.276332 0.188397 O\n0.504264 0.776332 0.311603 O\n0.995736 0.723668 0.811603 O\n0.495736 0.223668 0.688397 O\n0.561798 0.250573 0.151832 O\n0.061798 0.750573 0.348168 O\n0.438202 0.749427 0.848168 O\n0.938202 0.249427 0.651832 O\n0.868163 0.148000 0.026115 O\n0.368163 0.648000 0.473885 O\n0.131837 0.852000 0.973885 O\n0.631837 0.352000 0.526115 O\n0.715384 0.327613 0.314243 O\n0.215384 0.827613 0.185757 O\n0.284616 0.672387 0.685757 O\n0.784616 0.172387 0.814243 O\n0.152515 0.004640 0.234410 O\n0.652515 0.504640 0.265590 O\n0.847485 0.995360 0.765590 O\n0.347485 0.495360 0.734410 O\n0.497570 0.965035 0.187527 O\n0.997570 0.465035 0.312473 O\n0.502430 0.034965 0.812473 O\n0.002430 0.534965 0.687527 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cs",
"Rh",
"C",
"O"
],
"chemical_system": "C-Cs-O-Rh",
"density": 3.3616649325151675,
"density_atomic": 0.0545067038341178,
"volume": 3669.273427515763,
"volume_molar": 11.04844053371379,
"formula_full": "Cs12 Rh36 C76 O76",
"formula_reduced": "Cs3Rh9(CO)19",
"formula_anonymous": "A3B9C19D19",
"energy": -1549.45345449,
"energy_per_atom": -7.74726727245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1497.24145449,
"band_gap": 1.2189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.124000Z",
"spacegroup": 14
},
{
"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 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 O\n0.551574 0.107443 0.187200 O\n0.606572 0.603565 0.087495 O\n0.119679 0.176389 0.271849 O\n0.113032 0.680721 0.171720 O\n0.872913 0.303698 0.121326 O\n0.860343 0.785741 0.022942 O\n0.349859 0.365872 0.211528 O\n0.366790 0.856549 0.110426 O\n0.661677 0.059269 0.241552 O\n0.720202 0.552056 0.136127 O\n0.225729 0.932617 0.157282 O\n0.207367 0.431572 0.261827 O\n0.606813 0.114742 0.286728 O\n0.608814 0.609130 0.186335 O\n0.105252 0.679737 0.272592 O\n0.109328 0.178916 0.372142 O\n0.865423 0.302191 0.222043 O\n0.869991 0.804870 0.121183 O\n0.359916 0.358162 0.311340 O\n0.418522 0.832632 0.211657 O\n0.706784 0.559174 0.235540 O\n0.722585 0.054305 0.335868 O\n0.220022 0.429033 0.361200 O\n0.212794 0.934222 0.260811 O\n0.609915 0.108997 0.385932 O\n0.606970 0.602727 0.287787 O\n0.109907 0.179239 0.472082 O\n0.109363 0.679484 0.372145 O\n0.862149 0.786395 0.223218 O\n0.860203 0.301849 0.322548 O\n0.358264 0.360098 0.411108 O\n0.359520 0.858685 0.311201 O\n0.720125 0.055060 0.435829 O\n0.719980 0.554594 0.336123 O\n0.221534 0.927916 0.361133 O\n0.220670 0.428833 0.461088 O\n0.610257 0.609852 0.385909 O\n0.610218 0.109788 0.485852 O\n0.110119 0.179189 0.572034 O\n0.109604 0.679204 0.472095 O\n0.858989 0.304836 0.422140 O\n0.861010 0.804766 0.321929 O\n0.357955 0.859725 0.411153 O\n0.358504 0.359905 0.511075 O\n0.720425 0.554794 0.435876 O\n0.720647 0.054970 0.535816 O\n0.220644 0.429029 0.561028 O\n0.220438 0.928927 0.461097 O\n0.610280 0.109888 0.585822 O\n0.610189 0.609729 0.485861 O\n0.110605 0.179123 0.671958 O\n0.110141 0.679186 0.572034 O\n0.858672 0.804486 0.422136 O\n0.858745 0.304866 0.522079 O\n0.358839 0.359970 0.611001 O\n0.358533 0.859944 0.511069 O\n0.720888 0.054986 0.635779 O\n0.720582 0.554966 0.535817 O\n0.220614 0.429256 0.660944 O\n0.220637 0.929024 0.561032 O\n0.610245 0.110052 0.685786 O\n0.610271 0.609897 0.585821 O\n0.110606 0.679147 0.671957 O\n0.111308 0.179050 0.771803 O\n0.858843 0.804853 0.522087 O\n0.858697 0.305069 0.622025 O\n0.359353 0.359908 0.710888 O\n0.358821 0.859971 0.611004 O\n0.721138 0.055007 0.735754 O\n0.720860 0.554999 0.635783 O\n0.220293 0.429560 0.760802 O\n0.220656 0.929251 0.660937 O\n0.610460 0.110283 0.785743 O\n0.610287 0.610034 0.685788 O\n0.114649 0.178642 0.871479 O\n0.111292 0.678907 0.771816 O\n0.858533 0.305365 0.721912 O\n0.858705 0.805082 0.622023 O\n0.359364 0.859914 0.710878 O\n0.360532 0.359575 0.810711 O\n0.722698 0.054727 0.835693 O\n0.721184 0.554981 0.735751 O\n0.220337 0.929514 0.760802 O\n0.221480 0.430446 0.860437 O\n0.612590 0.110424 0.885651 O\n0.610294 0.610335 0.785756 O\n0.116020 0.200425 0.969232 O\n0.113642 0.678875 0.871604 O\n0.858145 0.305836 0.821730 O\n0.858452 0.805378 0.721909 O\n0.360412 0.859701 0.810736 O\n0.361641 0.359898 0.910795 O\n0.728655 0.057226 0.935050 O\n0.722404 0.554688 0.835725 O\n0.224322 0.436133 0.960262 O\n0.221970 0.930172 0.860483 O\n0.550111 0.107146 0.987237 O\n0.611198 0.610205 0.885642 O\n0.113818 0.679996 0.971667 O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.234354521605624,
"density_atomic": 0.08814537068478914,
"volume": 2246.2892658090323,
"volume_molar": 6.832055629484367,
"formula_full": "Li40 Nb38 O120",
"formula_reduced": "Li20Nb19O60",
"formula_anonymous": "A19B20C60",
"energy": -1600.9879687200005,
"energy_per_atom": -8.085797821818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1518.54796872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5698864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.770000Z",
"spacegroup": 1
},
{
"id": "mp-686514",
"created_at": "2022-09-04T14:46:03.182222Z",
"structure_string": "Co3 Bi75 O120\n1.0\n8.462862 0.000243 -2.991527\n-4.231548 7.328608 -2.992453\n-0.001034 -0.008593 53.844578\nCo Bi O\n3 75 120\ndirect\n0.999766 0.999773 0.333327 Co\n-0.000113 -0.000113 0.166667 Co\n-0.000194 -0.000201 0.000006 Co\n0.166229 0.865305 0.945506 Bi\n0.138304 0.304410 0.968181 Bi\n0.194871 0.503352 0.889680 Bi\n0.309751 0.807869 0.857326 Bi\n0.165972 0.858723 0.777687 Bi\n0.504196 0.698005 0.972982 Bi\n0.000493 0.000466 0.833437 Bi\n0.336430 0.196249 0.917578 Bi\n0.141728 0.307505 0.801321 Bi\n0.192561 0.500442 0.722382 Bi\n0.699201 0.837029 0.918093 Bi\n0.307854 0.807430 0.690308 Bi\n0.501744 0.335890 0.866025 Bi\n0.166154 0.858273 0.610952 Bi\n0.670326 0.165418 0.977574 Bi\n0.499663 0.691842 0.805606 Bi\n0.000062 0.000062 0.666667 Bi\n0.334380 0.192555 0.750087 Bi\n0.141740 0.307916 0.634535 Bi\n0.836441 0.505595 0.949893 Bi\n0.861427 0.668061 0.861648 Bi\n0.692203 0.833853 0.749931 Bi\n0.192600 0.499849 0.555646 Bi\n0.165272 0.856791 0.443653 Bi\n0.500704 0.334528 0.698798 Bi\n0.306534 0.805997 0.523327 Bi\n0.807099 0.141488 0.884998 Bi\n0.499550 0.692229 0.638997 Bi\n0.666037 0.166574 0.810007 Bi\n0.999840 0.999867 0.499896 Bi\n0.334266 0.192615 0.583402 Bi\n0.139741 0.305594 0.467309 Bi\n0.834280 0.499856 0.782235 Bi\n0.858247 0.665569 0.694337 Bi\n0.192271 0.493195 0.387827 Bi\n0.692032 0.833857 0.583247 Bi\n0.299969 0.804877 0.355759 Bi\n0.499578 0.333801 0.532012 Bi\n0.165957 0.863048 0.278106 Bi\n0.807526 0.141845 0.717990 Bi\n0.665579 0.166004 0.643025 Bi\n0.498170 0.691536 0.471685 Bi\n0.328469 0.190641 0.415240 Bi\n0.136658 0.303053 0.300885 Bi\n0.833901 0.499582 0.615343 Bi\n0.858202 0.666023 0.527727 Bi\n0.194872 0.497434 0.221921 Bi\n0.690779 0.830960 0.415755 Bi\n0.495325 0.329219 0.365153 Bi\n0.302743 0.805457 0.189464 Bi\n0.165910 0.863348 0.111413 Bi\n0.806451 0.140875 0.551099 Bi\n0.663910 0.165793 0.476007 Bi\n0.503051 0.698395 0.305859 Bi\n0.331231 0.194621 0.249507 Bi\n0.831497 0.497108 0.448335 Bi\n0.136941 0.302806 0.134287 Bi\n0.194410 0.497319 0.055227 Bi\n0.860112 0.666303 0.360351 Bi\n0.697692 0.834347 0.250546 Bi\n0.497079 0.331215 0.199046 Bi\n0.303598 0.806809 0.023093 Bi\n0.806234 0.137080 0.383440 Bi\n0.668255 0.165044 0.310241 Bi\n0.502936 0.697259 0.139059 Bi\n0.331069 0.194414 0.082787 Bi\n0.833679 0.502546 0.282673 Bi\n0.862906 0.668583 0.194275 Bi\n0.697580 0.834191 0.083827 Bi\n0.497744 0.331349 0.032448 Bi\n0.805566 0.136732 0.217129 Bi\n0.668671 0.165957 0.143869 Bi\n0.833954 0.502788 0.116204 Bi\n0.863239 0.667895 0.027474 Bi\n0.806509 0.137641 0.050661 Bi\n0.258124 0.646251 0.979464 O\n0.123779 0.762980 0.897498 O\n0.000687 0.626101 0.833901 O\n0.002831 0.003072 0.935574 O\n0.239766 0.362269 0.937271 O\n0.000180 0.240629 0.833490 O\n0.001514 0.000315 0.873530 O\n0.394050 0.748357 0.937339 O\n0.256032 0.640703 0.813216 O\n0.384355 0.126958 0.962000 O\n0.123284 0.763066 0.729732 O\n0.361034 0.615970 0.873284 O\n0.376854 0.376878 0.896648 O\n0.000117 0.000207 0.770778 O\n-0.000011 0.625081 0.666643 O\n0.241285 0.001992 0.833486 O\n0.623007 0.393923 0.958365 O\n0.237443 0.360604 0.769295 O\n0.798674 0.797299 0.966339 O\n0.999859 0.239387 0.666678 O\n0.999909 0.999980 0.706531 O\n0.385740 0.745434 0.770538 O\n0.641008 0.879020 0.877125 O\n0.254895 0.640037 0.646157 O\n0.616317 0.238128 0.893783 O\n0.377942 0.123177 0.793877 O\n0.748716 0.622880 0.899167 O\n0.122207 0.762513 0.562795 O\n0.360084 0.615004 0.706196 O\n0.374858 0.374851 0.729174 O\n-0.000193 0.999813 0.604159 O\n0.997228 0.622750 0.499482 O\n0.239324 0.999795 0.666656 O\n0.622443 0.385069 0.790946 O\n0.236977 0.359687 0.602413 O\n0.876314 0.258698 0.941031 O\n0.760208 0.760135 0.793405 O\n0.001074 0.240367 0.499847 O\n0.999704 0.999778 0.539928 O\n0.625857 0.000335 0.833851 O\n0.384676 0.744894 0.603601 O\n0.762642 0.378968 0.854139 O\n0.639950 0.877109 0.709180 O\n0.254138 0.637812 0.479195 O\n0.615682 0.237893 0.726823 O\n0.377829 0.122909 0.627138 O\n0.745206 0.622496 0.730920 O\n0.124325 0.770018 0.395995 O\n0.359915 0.614679 0.539456 O\n0.375541 0.375451 0.562556 O\n0.996993 0.996969 0.436685 O\n0.999085 0.606891 0.332769 O\n0.239685 0.999236 0.499843 O\n0.622030 0.384871 0.624154 O\n0.227879 0.353716 0.434167 O\n0.877553 0.255219 0.773478 O\n0.760796 0.760725 0.626803 O\n0.000201 0.202568 0.333277 O\n0.999266 0.000642 0.366994 O\n0.625227 0.000134 0.666691 O\n0.377997 0.738796 0.435836 O\n0.763092 0.377950 0.687176 O\n0.639391 0.876764 0.542387 O\n0.256247 0.643309 0.312116 O\n0.376264 0.121328 0.460049 O\n0.614352 0.236686 0.559855 O\n0.744833 0.621671 0.564038 O\n0.354956 0.612353 0.371333 O\n0.124840 0.768928 0.230352 O\n0.389629 0.389387 0.397759 O\n-0.000116 -0.000227 0.268152 O\n0.000223 0.609291 0.166702 O\n0.202013 0.998372 0.333353 O\n0.616266 0.378254 0.456208 O\n0.230596 0.355563 0.268791 O\n0.876957 0.254746 0.606510 O\n0.759136 0.760335 0.459803 O\n0.999908 0.201500 0.166619 O\n-0.000025 0.000091 0.200254 O\n0.622694 0.997280 0.499432 O\n0.385488 0.742125 0.269365 O\n0.761407 0.376736 0.520117 O\n0.643732 0.872816 0.374968 O\n0.257810 0.644115 0.145842 O\n0.382391 0.125005 0.294740 O\n0.612513 0.230129 0.392303 O\n0.738644 0.616141 0.396063 O\n0.125936 0.769299 0.063968 O\n0.355980 0.613782 0.205118 O\n0.390806 0.390884 0.231766 O\n0.002842 0.610230 0.000490 O\n0.000285 0.000207 0.101567 O\n0.201786 0.000194 0.166715 O\n0.616844 0.385898 0.290280 O\n0.231234 0.356539 0.102395 O\n0.875430 0.253619 0.439551 O\n0.796928 0.797028 0.299477 O\n0.998253 0.201894 0.999980 O\n0.000166 0.000066 0.033856 O\n0.607291 -0.000098 0.332843 O\n0.386814 0.742726 0.102981 O\n0.769471 0.381343 0.353870 O\n0.643940 0.875025 0.209540 O\n0.383074 0.125272 0.128216 O\n0.613352 0.230453 0.225900 O\n0.742165 0.616859 0.230938 O\n0.356560 0.613947 0.038593 O\n0.390861 0.390973 0.065182 O\n0.202906 0.000539 0.000056 O\n0.617787 0.386702 0.123794 O\n0.874260 0.256933 0.273756 O\n0.798569 0.798453 0.133080 O\n0.609078 0.000011 0.166632 O\n0.769061 0.382756 0.187491 O\n0.644215 0.875160 0.043053 O\n0.614399 0.231726 0.059577 O\n0.742814 0.617847 0.064542 O\n0.875056 0.257955 0.107433 O\n0.610275 0.002469 0.000564 O\n0.770614 0.383551 0.021217 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 8.836907062070892,
"density_atomic": 0.059295625845513,
"volume": 3339.200778753278,
"volume_molar": 10.15612985634033,
"formula_full": "Co3 Bi75 O120",
"formula_reduced": "Co(Bi5O8)5",
"formula_anonymous": "AB25C40",
"energy": -1220.5742336,
"energy_per_atom": -6.1645163313131315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.2202336,
"band_gap": 0.4025000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9068606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.674000Z",
"spacegroup": 5
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 Sr\n0.500000 0.667132 -0.000000 Sr\n0.500000 0.332868 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.344852 0.926695 0.288763 Ti\n0.344852 0.073305 0.288763 Ti\n0.655148 0.073305 0.711237 Ti\n0.655148 0.926695 0.711237 Ti\n0.846466 0.869059 0.295115 Ti\n0.846466 0.130941 0.295115 Ti\n0.153534 0.130941 0.704885 Ti\n0.153534 0.869059 0.704885 Ti\n0.974402 0.727838 0.272070 Ti\n0.974402 0.272162 0.272070 Ti\n0.025598 0.272162 0.727930 Ti\n0.025598 0.727838 0.727930 Ti\n0.978951 0.576689 0.271730 Ti\n0.978951 0.423311 0.271730 Ti\n0.021049 0.423311 0.728270 Ti\n0.021049 0.576689 0.728270 Ti\n0.003941 0.915289 0.187329 Ti\n0.003941 0.084711 0.187329 Ti\n0.996059 0.084711 0.812671 Ti\n0.996059 0.915289 0.812671 Ti\n0.015688 0.250913 0.179325 Ti\n0.015688 0.749087 0.179325 Ti\n0.984312 0.749087 0.820675 Ti\n0.984312 0.250913 0.820675 Ti\n0.010246 0.582912 0.177655 Ti\n0.010246 0.417088 0.177655 Ti\n0.989754 0.417088 0.822345 Ti\n0.989754 0.582912 0.822345 Ti\n0.498711 0.916909 0.094364 Ti\n0.498711 0.083091 0.094364 Ti\n0.501289 0.083091 0.905636 Ti\n0.501289 0.916909 0.905636 Ti\n0.502889 0.748816 0.092315 Ti\n0.502889 0.251184 0.092315 Ti\n0.497111 0.251184 0.907685 Ti\n0.497111 0.748816 0.907685 Ti\n0.502642 0.582759 0.092048 Ti\n0.502642 0.417241 0.092048 Ti\n0.497358 0.417241 0.907952 Ti\n0.497358 0.582759 0.907952 Ti\n-0.000000 0.917364 -0.000000 Ti\n-0.000000 0.082636 -0.000000 Ti\n-0.000000 0.751692 -0.000000 Ti\n-0.000000 0.248308 -0.000000 Ti\n-0.000000 0.583660 -0.000000 Ti\n-0.000000 0.416340 -0.000000 Ti\n0.460909 -0.000000 0.283347 O\n0.539091 -0.000000 0.716653 O\n0.065192 0.919968 0.317254 O\n0.065192 0.080032 0.317254 O\n0.934808 0.080032 0.682746 O\n0.934808 0.919968 0.682746 O\n0.554063 0.879753 0.318268 O\n0.554063 0.120247 0.318268 O\n0.445937 0.120247 0.681732 O\n0.445937 0.879753 0.681732 O\n0.943760 0.794685 0.304610 O\n0.943760 0.205315 0.304610 O\n0.056240 0.205315 0.695390 O\n0.056240 0.794685 0.695390 O\n0.960860 0.652344 0.294420 O\n0.960860 0.347656 0.294420 O\n0.039140 0.347656 0.705580 O\n0.039140 0.652344 0.705580 O\n0.966139 0.500000 0.293530 O\n0.033861 0.500000 0.706470 O\n0.794770 0.892836 0.237647 O\n0.794770 0.107164 0.237647 O\n0.205230 0.107164 0.762353 O\n0.205230 0.892836 0.762353 O\n0.288100 0.908658 0.230691 O\n0.288100 0.091342 0.230691 O\n0.711900 0.091342 0.769309 O\n0.711900 0.908658 0.769309 O\n0.222938 0.738679 0.235750 O\n0.222938 0.261321 0.235750 O\n0.777062 0.261321 0.764250 O\n0.777062 0.738679 0.764250 O\n0.760535 0.741233 0.226649 O\n0.760535 0.258768 0.226649 O\n0.239465 0.258767 0.773351 O\n0.239465 0.741233 0.773351 O\n0.226158 0.579869 0.234455 O\n0.226158 0.420131 0.234455 O\n0.773842 0.420131 0.765545 O\n0.773842 0.579869 0.765545 O\n0.760578 0.579776 0.226352 O\n0.760578 0.420224 0.226352 O\n0.239422 0.420224 0.773648 O\n0.239422 0.579776 0.773648 O\n0.990457 -0.000000 0.193260 O\n0.009543 -0.000000 0.806740 O\n0.030913 0.830352 0.178509 O\n0.030913 0.169648 0.178509 O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.8328911403235133,
"density_atomic": 0.049803746770834274,
"volume": 3975.6045044376338,
"volume_molar": 12.091742389804786,
"formula_full": "Sr30 Ti46 O122",
"formula_reduced": "Sr15Ti23O61",
"formula_anonymous": "A15B23C61",
"energy": -1709.50005461,
"energy_per_atom": -8.633838659646464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1625.68605461,
"band_gap": 1.8439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 10
}
]
}