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=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=20",
"results": [
{
"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-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 O\n0.265098 0.367411 0.426493 O\n0.734927 0.132651 0.426484 O\n0.265247 0.367515 0.473448 O\n0.734827 0.632592 0.326516 O\n0.265136 0.867437 0.373485 O\n0.735219 0.132639 0.473445 O\n0.735068 0.867377 0.326522 O\n0.735140 0.367411 0.426494 O\n0.735080 0.632607 0.373481 O\n0.264712 0.132767 0.573452 O\n0.265157 0.367422 0.526489 O\n0.264999 0.632642 0.473446 O\n0.265126 0.867395 0.426491 O\n0.265274 0.367595 0.573427 O\n0.734917 0.632659 0.426484 O\n0.265238 0.867498 0.473454 O\n0.734757 0.132891 0.526470 O\n0.735234 0.132767 0.573453 O\n0.735112 0.367422 0.526489 O\n0.735254 0.632644 0.473446 O\n0.735164 0.867397 0.426491 O\n0.263974 0.133680 0.673176 O\n0.265860 0.367682 0.626359 O\n0.265379 0.632645 0.573377 O\n0.265365 0.867406 0.526456 O\n0.734487 0.133762 0.626350 O\n0.265323 0.867686 0.573399 O\n0.265863 0.368034 0.673220 O\n0.735074 0.632670 0.526451 O\n0.736905 0.133680 0.673177 O\n0.735561 0.632646 0.573377 O\n0.735265 0.867406 0.526456 O\n0.735185 0.367681 0.626359 O\n0.268071 0.632354 0.672975 O\n0.266996 0.867552 0.626246 O\n0.265215 0.133898 0.773420 O\n0.268403 0.366192 0.726401 O\n0.267108 0.868363 0.672905 O\n0.735795 0.632798 0.626281 O\n0.266444 0.365878 0.773536 O\n0.734108 0.134353 0.726307 O\n0.737478 0.632349 0.672976 O\n0.735444 0.867550 0.626246 O\n0.732785 0.133894 0.773421 O\n0.735200 0.366188 0.726402 O\n0.264113 0.133410 0.873324 O\n0.264082 0.630925 0.773797 O\n0.264148 0.366606 0.826674 O\n0.264989 0.869141 0.726102 O\n0.266386 0.366776 0.873368 O\n0.733641 0.133213 0.826629 O\n0.739170 0.630790 0.726009 O\n0.260500 0.869913 0.773918 O\n0.735822 0.133407 0.873325 O\n0.735901 0.366604 0.826674 O\n0.736103 0.630922 0.773797 O\n0.735718 0.869137 0.726101 O\n0.265053 0.133944 0.973573 O\n0.267725 0.632709 0.873225 O\n0.267366 0.366028 0.926594 O\n0.265300 0.867340 0.826767 O\n0.266135 0.365523 0.973668 O\n0.733743 0.632176 0.826816 O\n0.266327 0.867783 0.873178 O\n0.733407 0.134197 0.926479 O\n0.731332 0.133942 0.973573 O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
"formula_anonymous": "AB9C10D20E60",
"energy": -1534.31128554,
"energy_per_atom": -7.6715564277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1451.87128554,
"band_gap": 0.0449999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.8845249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-698365",
"created_at": "2022-09-04T14:44:15.104828Z",
"structure_string": "Mg8 H80 C32 N32 O48\n1.0\n8.581264 8.679236 0.000000\n-8.581264 8.679236 0.000000\n0.000000 8.423209 12.996952\nMg H C N O\n8 80 32 32 48\ndirect\n0.252870 0.239904 0.996251 Mg\n0.760096 0.747130 0.503749 Mg\n0.747130 0.760096 0.003749 Mg\n0.239904 0.252870 0.496251 Mg\n0.251306 0.742017 0.996487 Mg\n0.257983 0.748694 0.503513 Mg\n0.748694 0.257983 0.003513 Mg\n0.742017 0.251306 0.496487 Mg\n0.541858 0.349890 0.670655 H\n0.650110 0.458142 0.829345 H\n0.458142 0.650110 0.329345 H\n0.349890 0.541858 0.170655 H\n0.509112 0.490625 0.607697 H\n0.509375 0.490888 0.892303 H\n0.490888 0.509375 0.392303 H\n0.490625 0.509112 0.107697 H\n0.241731 0.464962 0.820651 H\n0.535038 0.758269 0.679349 H\n0.758269 0.535038 0.179349 H\n0.464962 0.241731 0.320651 H\n0.332109 0.548338 0.688313 H\n0.451662 0.667891 0.811687 H\n0.667891 0.451662 0.311687 H\n0.548338 0.332109 0.188313 H\n0.968647 0.019797 0.325689 H\n0.980203 0.031353 0.174311 H\n0.031353 0.980203 0.674311 H\n0.019797 0.968647 0.825689 H\n0.000556 0.098264 0.389027 H\n0.901736 0.999444 0.110973 H\n0.999444 0.901736 0.610973 H\n0.098264 0.000556 0.889027 H\n0.164674 0.239033 0.311721 H\n0.760967 0.835326 0.188279 H\n0.835326 0.760967 0.688279 H\n0.239033 0.164674 0.811721 H\n0.249003 0.297152 0.177607 H\n0.702848 0.750997 0.322393 H\n0.750997 0.702848 0.822393 H\n0.297152 0.249003 0.677607 H\n0.267784 0.963154 0.061688 H\n0.036846 0.732216 0.438312 H\n0.732216 0.036846 0.938312 H\n0.963154 0.267784 0.561688 H\n0.504715 0.310356 0.983470 H\n0.689644 0.495285 0.516530 H\n0.495285 0.689644 0.016530 H\n0.310356 0.504715 0.483470 H\n0.411444 0.956270 0.599061 H\n0.043730 0.588556 0.900939 H\n0.588556 0.043730 0.400939 H\n0.956270 0.411444 0.099061 H\n0.290890 0.836662 0.667714 H\n0.163338 0.709110 0.832286 H\n0.709110 0.163338 0.332286 H\n0.836662 0.290890 0.167714 H\n0.509046 0.011016 0.678626 H\n0.988984 0.490954 0.821374 H\n0.490954 0.988984 0.321374 H\n0.011016 0.509046 0.178626 H\n0.450173 0.948509 0.813762 H\n0.051491 0.549827 0.686238 H\n0.549827 0.051491 0.186238 H\n0.948509 0.450173 0.313762 H\n0.063295 0.546459 0.392635 H\n0.453541 0.936705 0.107365 H\n0.936705 0.453541 0.607365 H\n0.546459 0.063295 0.892635 H\n0.193968 0.500085 0.326385 H\n0.499915 0.806032 0.173615 H\n0.806032 0.499915 0.673615 H\n0.500085 0.193968 0.826385 H\n0.060884 0.784280 0.175759 H\n0.215720 0.939116 0.324241 H\n0.939116 0.215720 0.824241 H\n0.784280 0.060884 0.675759 H\n0.986282 0.700910 0.310537 H\n0.299090 0.013718 0.189463 H\n0.013718 0.299090 0.689463 H\n0.700910 0.986282 0.810537 H\n0.002710 0.189168 0.987648 H\n0.810832 0.997290 0.512352 H\n0.997290 0.810832 0.012352 H\n0.189168 0.002710 0.487648 H\n0.170927 0.473378 0.043929 H\n0.526622 0.829073 0.456071 H\n0.829073 0.526622 0.956071 H\n0.473378 0.170927 0.543929 H\n0.389515 0.393752 0.758697 C\n0.606248 0.610485 0.741303 C\n0.610485 0.606248 0.241303 C\n0.393752 0.389515 0.258697 C\n0.114150 0.156555 0.236185 C\n0.843445 0.885850 0.263815 C\n0.885850 0.843445 0.763815 C\n0.156555 0.114150 0.736185 C\n0.216392 0.984515 0.013414 C\n0.015485 0.783608 0.486586 C\n0.783608 0.015485 0.986586 C\n0.984515 0.216392 0.513414 C\n0.491097 0.211212 0.021988 C\n0.788788 0.508903 0.478012 C\n0.508903 0.788788 0.978012 C\n0.211212 0.491097 0.521988 C\n0.354986 0.886028 0.755626 C\n0.113972 0.645014 0.744374 C\n0.645014 0.113972 0.244374 C\n0.886028 0.354986 0.255626 C\n0.141755 0.645827 0.236359 C\n0.354173 0.858245 0.263641 C\n0.858245 0.354173 0.763641 C\n0.645827 0.141755 0.736359 C\n0.015317 0.286338 0.969772 C\n0.713662 0.984683 0.530228 C\n0.984683 0.713662 0.030228 C\n0.286338 0.015317 0.469772 C\n0.270552 0.487986 0.006443 C\n0.512014 0.729448 0.493557 C\n0.729448 0.512014 0.993557 C\n0.487986 0.270552 0.506443 C\n0.481559 0.408659 0.668985 N\n0.591341 0.518441 0.831015 N\n0.518441 0.591341 0.331015 N\n0.408659 0.481559 0.168985 N\n0.317452 0.478197 0.756609 N\n0.521803 0.682548 0.743391 N\n0.682548 0.521803 0.243391 N\n0.478197 0.317452 0.256609 N\n0.026282 0.079391 0.326040 N\n0.920609 0.973718 0.173960 N\n0.973718 0.920609 0.673960 N\n0.079391 0.026282 0.826040 N\n0.184874 0.234423 0.242853 N\n0.765577 0.815126 0.257147 N\n0.815126 0.765577 0.757147 N\n0.234423 0.184874 0.742853 N\n0.352812 0.893245 0.667324 N\n0.106755 0.647188 0.832676 N\n0.647188 0.106755 0.332676 N\n0.893245 0.352812 0.167324 N\n0.438477 0.964640 0.748405 N\n0.035360 0.561523 0.751595 N\n0.561523 0.035360 0.251595 N\n0.964640 0.438477 0.248405 N\n0.134555 0.559880 0.325985 N\n0.440120 0.865445 0.174015 N\n0.865445 0.440120 0.674015 N\n0.559880 0.134555 0.825985 N\n0.056585 0.717400 0.241537 N\n0.282600 0.943415 0.258463 N\n0.943415 0.282600 0.758463 N\n0.717400 0.056585 0.741537 N\n0.371818 0.300645 0.840680 O\n0.699355 0.628182 0.659320 O\n0.628182 0.699355 0.159320 O\n0.300645 0.371818 0.340680 O\n0.131150 0.151383 0.151579 O\n0.848617 0.868850 0.348421 O\n0.868850 0.848617 0.848421 O\n0.151383 0.131150 0.651579 O\n0.199717 0.092324 0.975359 O\n0.907676 0.800283 0.524641 O\n0.800283 0.907676 0.024641 O\n0.092324 0.199717 0.475359 O\n0.391409 0.154205 0.041814 O\n0.845795 0.608591 0.458186 O\n0.608591 0.845795 0.958186 O\n0.154205 0.391409 0.541814 O\n0.114090 0.333266 0.960016 O\n0.666734 0.885910 0.539984 O\n0.885910 0.666734 0.039984 O\n0.333266 0.114090 0.460016 O\n0.320744 0.398723 0.997376 O\n0.601277 0.679256 0.502624 O\n0.679256 0.601277 0.002624 O\n0.398723 0.320744 0.497376 O\n0.225840 0.657859 0.151137 O\n0.342141 0.774160 0.348863 O\n0.774160 0.342141 0.848863 O\n0.657859 0.225840 0.651137 O\n0.280027 0.807480 0.841873 O\n0.192520 0.719973 0.658127 O\n0.719974 0.192520 0.158127 O\n0.807480 0.280026 0.341873 O\n0.929016 0.342469 0.960207 O\n0.657531 0.070984 0.539793 O\n0.070984 0.657531 0.039793 O\n0.342469 0.929016 0.460207 O\n0.326234 0.592359 0.975147 O\n0.407641 0.673766 0.524853 O\n0.673766 0.407641 0.024853 O\n0.592359 0.326234 0.475147 O\n0.178143 0.898868 0.999796 O\n0.101132 0.821857 0.500204 O\n0.821857 0.101132 0.000204 O\n0.898868 0.178143 0.499796 O\n0.575228 0.163459 0.043958 O\n0.836541 0.424772 0.456042 O\n0.424772 0.836541 0.956042 O\n0.163459 0.575228 0.543958 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.6087397436396729,
"density_atomic": 0.10330604240547692,
"volume": 1935.995178433016,
"volume_molar": 5.829417737602469,
"formula_full": "Mg8 H80 C32 N32 O48",
"formula_reduced": "MgH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1294.19520881,
"energy_per_atom": -6.4709760440499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1249.66720881,
"band_gap": 4.6362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0148186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.702000Z",
"spacegroup": 15
},
{
"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-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 O\n0.859757 0.154591 0.130796 O\n0.140243 0.845409 0.869204 O\n0.254347 0.079196 0.375555 O\n0.745653 0.920804 0.624445 O\n0.632691 0.071665 0.508273 O\n0.367309 0.928335 0.491727 O\n0.668273 0.944924 0.351874 O\n0.331727 0.055076 0.648126 O\n0.906444 0.143531 0.325163 O\n0.093556 0.856469 0.674837 O\n0.163951 0.269728 0.318091 O\n0.836049 0.730272 0.681909 O\n0.371808 0.423039 0.423450 O\n0.628192 0.576961 0.576550 O\n0.369349 0.188427 0.521160 O\n0.630651 0.811573 0.478840 O\n0.787291 0.280631 0.427466 O\n0.212709 0.719369 0.572534 O\n0.274240 0.473741 0.232852 O\n0.725760 0.526259 0.767148 O\n0.671323 0.517545 0.107296 O\n0.328677 0.482455 0.892704 O\n0.695812 0.473041 0.335998 O\n0.304188 0.526959 0.664002 O\n0.870613 0.294003 0.228215 O\n0.129387 0.705997 0.771785 O\n0.145253 0.295264 0.152706 O\n0.854747 0.704736 0.847294 O\n0.403494 0.285973 0.956292 O\n0.596506 0.714027 0.043708 O\n0.357466 0.485558 0.044785 O\n0.642534 0.514442 0.955215 O\n0.780975 0.342395 0.044867 O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
"energy_per_atom": -8.15758007295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1576.55601459,
"band_gap": 2.9087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
"structure_string": "Na8 Ca8 Fe24 P32 O128\n1.0\n8.816803 0.000000 0.000000\n0.000000 9.534949 0.000000\n0.000000 0.000000 29.606667\nNa Ca Fe P O\n8 8 24 32 128\ndirect\n0.086295 0.093633 0.056224 Na\n0.086295 0.593633 0.443776 Na\n0.413705 0.093633 0.556224 Na\n0.413705 0.593633 0.943776 Na\n0.586295 0.406367 0.056224 Na\n0.586295 0.906367 0.443776 Na\n0.913705 0.406367 0.556224 Na\n0.913705 0.906367 0.943776 Na\n0.162528 0.029169 0.190783 Ca\n0.162528 0.529169 0.309217 Ca\n0.337472 0.029169 0.690783 Ca\n0.337472 0.529169 0.809217 Ca\n0.662528 0.470831 0.190783 Ca\n0.662528 0.970831 0.309217 Ca\n0.837472 0.470831 0.690783 Ca\n0.837472 0.970831 0.809217 Ca\n0.049575 0.698676 0.041993 Fe\n0.049575 0.198676 0.458007 Fe\n0.106222 0.650397 0.196388 Fe\n0.106222 0.150397 0.303612 Fe\n0.222422 0.318896 0.625071 Fe\n0.222422 0.818896 0.874929 Fe\n0.277578 0.318896 0.125071 Fe\n0.277578 0.818896 0.374929 Fe\n0.393778 0.150397 0.803612 Fe\n0.393778 0.650397 0.696388 Fe\n0.450425 0.698676 0.541993 Fe\n0.450425 0.198676 0.958007 Fe\n0.549575 0.301324 0.458007 Fe\n0.549575 0.801324 0.041993 Fe\n0.606222 0.349603 0.303612 Fe\n0.606222 0.849603 0.196388 Fe\n0.722422 0.181104 0.625071 Fe\n0.722422 0.681104 0.874929 Fe\n0.777578 0.181104 0.125071 Fe\n0.777578 0.681104 0.374929 Fe\n0.893778 0.849603 0.696388 Fe\n0.893778 0.349603 0.803612 Fe\n0.950425 0.301324 0.958007 Fe\n0.950425 0.801324 0.541993 Fe\n0.056087 0.044329 0.620338 P\n0.056087 0.544329 0.879662 P\n0.093683 0.617016 0.632577 P\n0.093683 0.117016 0.867423 P\n0.189363 0.359437 0.733482 P\n0.189363 0.859437 0.766518 P\n0.230873 0.404151 0.016358 P\n0.230873 0.904151 0.483642 P\n0.269127 0.404151 0.516358 P\n0.269127 0.904151 0.983642 P\n0.310637 0.359437 0.233482 P\n0.310637 0.859437 0.266518 P\n0.406317 0.117016 0.367423 P\n0.406317 0.617016 0.132577 P\n0.443913 0.044329 0.120338 P\n0.443913 0.544329 0.379662 P\n0.556087 0.455671 0.620338 P\n0.556087 0.955671 0.879662 P\n0.593683 0.382984 0.867423 P\n0.593683 0.882984 0.632577 P\n0.689363 0.140563 0.733482 P\n0.689363 0.640563 0.766518 P\n0.730873 0.095849 0.016358 P\n0.730873 0.595849 0.483642 P\n0.769127 0.095849 0.516358 P\n0.769127 0.595849 0.983642 P\n0.810637 0.140563 0.233482 P\n0.810637 0.640563 0.266518 P\n0.906317 0.382984 0.367423 P\n0.906317 0.882984 0.132577 P\n0.943913 0.955671 0.379662 P\n0.943913 0.455671 0.120338 P\n0.005160 0.822209 0.171041 O\n0.005160 0.322209 0.328959 O\n0.015447 0.367328 0.741502 O\n0.015447 0.867328 0.758498 O\n0.030914 0.949895 0.579850 O\n0.030914 0.449895 0.920150 O\n0.044659 0.666070 0.585658 O\n0.044659 0.166070 0.914342 O\n0.056261 0.969614 0.666859 O\n0.056261 0.469614 0.833141 O\n0.057279 0.454090 0.637017 O\n0.057279 0.954090 0.862983 O\n0.058339 0.331375 0.121126 O\n0.058339 0.831375 0.378874 O\n0.086390 0.312699 0.009609 O\n0.086390 0.812699 0.490391 O\n0.154881 0.873616 0.022440 O\n0.154881 0.373616 0.477560 O\n0.191411 0.357930 0.560967 O\n0.191411 0.857930 0.939033 O\n0.199867 0.563586 0.016200 O\n0.199867 0.063586 0.483800 O\n0.219163 0.111242 0.616295 O\n0.219163 0.611242 0.883705 O\n0.226026 0.265994 0.691893 O\n0.226026 0.765994 0.808107 O\n0.233925 0.301410 0.276431 O\n0.233925 0.801410 0.223569 O\n0.234297 0.137019 0.360248 O\n0.234297 0.637019 0.139752 O\n0.244560 0.009466 0.272043 O\n0.244560 0.509466 0.227957 O\n0.255440 0.009466 0.772043 O\n0.255440 0.509466 0.727957 O\n0.265703 0.137019 0.860248 O\n0.265703 0.637019 0.639752 O\n0.266075 0.301410 0.776431 O\n0.266075 0.801410 0.723569 O\n0.273974 0.265994 0.191894 O\n0.273974 0.765994 0.308107 O\n0.280837 0.111242 0.116295 O\n0.280837 0.611242 0.383705 O\n0.300133 0.563586 0.516200 O\n0.300133 0.063586 0.983800 O\n0.308589 0.357930 0.060967 O\n0.308589 0.857930 0.439033 O\n0.345119 0.873616 0.522440 O\n0.345119 0.373616 0.977560 O\n0.413610 0.312699 0.509609 O\n0.413610 0.812699 0.990391 O\n0.441661 0.331375 0.621126 O\n0.441661 0.831375 0.878874 O\n0.442721 0.454090 0.137017 O\n0.442721 0.954090 0.362983 O\n0.443739 0.469614 0.333141 O\n0.443739 0.969614 0.166859 O\n0.455341 0.666070 0.085658 O\n0.455341 0.166070 0.414342 O\n0.469086 0.449895 0.420150 O\n0.469086 0.949895 0.079850 O\n0.484553 0.367328 0.241502 O\n0.484553 0.867328 0.258498 O\n0.494840 0.322209 0.828959 O\n0.494840 0.822209 0.671041 O\n0.505160 0.677791 0.171041 O\n0.505160 0.177791 0.328959 O\n0.515447 0.132672 0.741502 O\n0.515447 0.632672 0.758498 O\n0.530914 0.550105 0.579850 O\n0.530914 0.050105 0.920150 O\n0.544659 0.333930 0.914342 O\n0.544659 0.833930 0.585658 O\n0.556261 0.530386 0.666859 O\n0.556261 0.030386 0.833141 O\n0.557279 0.045910 0.637017 O\n0.557279 0.545910 0.862983 O\n0.558339 0.168625 0.121126 O\n0.558339 0.668625 0.378874 O\n0.586390 0.187301 0.009609 O\n0.586390 0.687301 0.490391 O\n0.654881 0.626384 0.022440 O\n0.654881 0.126384 0.477560 O\n0.691411 0.142070 0.560967 O\n0.691411 0.642070 0.939033 O\n0.699867 0.436414 0.483800 O\n0.699867 0.936414 0.016200 O\n0.719163 0.388758 0.616295 O\n0.719163 0.888758 0.883705 O\n0.726026 0.234006 0.691893 O\n0.726026 0.734006 0.808107 O\n0.733925 0.698590 0.223569 O\n0.733925 0.198590 0.276431 O\n0.734297 0.362981 0.360248 O\n0.734297 0.862981 0.139752 O\n0.744560 0.490534 0.272043 O\n0.744560 0.990534 0.227957 O\n0.755440 0.990534 0.727957 O\n0.755440 0.490534 0.772043 O\n0.765703 0.362981 0.860248 O\n0.765703 0.862981 0.639752 O\n0.766075 0.698590 0.723569 O\n0.766075 0.198590 0.776431 O\n0.773974 0.234006 0.191894 O\n0.773974 0.734006 0.308107 O\n0.780837 0.388758 0.116295 O\n0.780837 0.888758 0.383705 O\n0.800133 0.436414 0.983800 O\n0.800133 0.936414 0.516200 O\n0.808589 0.142070 0.060967 O\n0.808589 0.642070 0.439033 O\n0.845119 0.626384 0.522440 O\n0.845119 0.126384 0.977560 O\n0.913610 0.187301 0.509609 O\n0.913610 0.687301 0.990391 O\n0.941661 0.168625 0.621126 O\n0.941661 0.668625 0.878874 O\n0.942721 0.545910 0.362983 O\n0.942721 0.045910 0.137017 O\n0.943739 0.030386 0.333141 O\n0.943739 0.530386 0.166859 O\n0.955341 0.333930 0.414342 O\n0.955341 0.833930 0.085658 O\n0.969086 0.050105 0.420150 O\n0.969086 0.550105 0.079850 O\n0.984553 0.132672 0.241502 O\n0.984553 0.632672 0.258498 O\n0.994840 0.177791 0.828959 O\n0.994840 0.677791 0.671041 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.2583470537548203,
"density_atomic": 0.08035464098246516,
"volume": 2488.9663814644337,
"volume_molar": 7.494452948043338,
"formula_full": "Na8 Ca8 Fe24 P32 O128",
"formula_reduced": "NaCaFe3(PO4)4",
"formula_anonymous": "ABC3D4E16",
"energy": -1546.19974654,
"energy_per_atom": -7.7309987327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1404.11974654,
"band_gap": 2.2236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 119.9946418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.798000Z",
"spacegroup": 61
},
{
"id": "mp-645316",
"created_at": "2022-09-04T14:43:10.540016Z",
"structure_string": "C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n",
"nsites": 200,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.029602491598905,
"density_atomic": 0.08664168426703465,
"volume": 2308.3577113250535,
"volume_molar": 6.950627531015459,
"formula_full": "C140 F60",
"formula_reduced": "C7F3",
"formula_anonymous": "A3B7",
"energy": -1518.47234762,
"energy_per_atom": -7.592361738099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1490.75234762,
"band_gap": 1.7951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.073000Z",
"spacegroup": 2
},
{
"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-707467",
"created_at": "2022-09-04T14:44:20.285017Z",
"structure_string": "Th4 H80 C16 S8 N32 O60\n1.0\n8.077277 4.129267 -0.519444\n-8.077277 4.129267 0.519444\n-0.070060 0.000000 32.362140\nTh H C S N O\n4 80 16 8 32 60\ndirect\n0.155880 0.686315 0.621139 Th\n0.686315 0.155880 0.878861 Th\n0.844120 0.313685 0.378861 Th\n0.313685 0.844120 0.121139 Th\n0.388338 0.182533 0.733974 H\n0.182533 0.388338 0.766026 H\n0.611662 0.817467 0.266026 H\n0.817467 0.611662 0.233974 H\n0.370870 0.989049 0.720517 H\n0.989049 0.370870 0.779483 H\n0.629130 0.010951 0.279483 H\n0.010951 0.629130 0.220517 H\n0.274199 0.305498 0.683375 H\n0.305498 0.274199 0.816625 H\n0.725801 0.694502 0.316625 H\n0.694502 0.725801 0.183375 H\n0.202672 0.208282 0.634561 H\n0.208282 0.202672 0.865439 H\n0.797328 0.791718 0.365439 H\n0.791718 0.797328 0.134561 H\n0.656640 0.334055 0.576827 H\n0.334055 0.656640 0.923173 H\n0.343360 0.665945 0.423173 H\n0.665945 0.343360 0.076827 H\n0.466615 0.181700 0.607299 H\n0.181700 0.466615 0.892701 H\n0.533385 0.818300 0.392701 H\n0.818300 0.533385 0.107299 H\n0.770807 0.211919 0.534933 H\n0.211919 0.770807 0.965067 H\n0.229193 0.788081 0.465067 H\n0.788081 0.229193 0.034933 H\n0.627160 0.976895 0.528937 H\n0.976895 0.627160 0.971063 H\n0.372840 0.023105 0.471063 H\n0.023105 0.372840 0.028937 H\n0.547514 0.631118 0.635356 H\n0.631118 0.547514 0.864644 H\n0.452486 0.368882 0.364644 H\n0.368882 0.452486 0.135356 H\n0.673329 0.619631 0.597762 H\n0.619631 0.673329 0.902238 H\n0.326671 0.380369 0.402238 H\n0.380369 0.326671 0.097762 H\n0.607321 0.595901 0.707013 H\n0.595901 0.607321 0.792987 H\n0.392679 0.404099 0.292987 H\n0.404099 0.392679 0.207013 H\n0.793750 0.591058 0.719805 H\n0.591058 0.793750 0.780195 H\n0.206250 0.408942 0.280195 H\n0.408942 0.206250 0.219805 H\n0.694440 0.955605 0.653064 H\n0.955605 0.694440 0.846936 H\n0.305560 0.044395 0.346936 H\n0.044395 0.305560 0.153064 H\n0.870842 0.070411 0.616433 H\n0.070411 0.870842 0.883567 H\n0.129158 0.929589 0.383567 H\n0.929589 0.129158 0.116433 H\n0.710789 0.132006 0.707967 H\n0.132006 0.710789 0.792033 H\n0.289211 0.867994 0.292033 H\n0.867994 0.289211 0.207967 H\n0.868845 0.369454 0.702965 H\n0.369454 0.868845 0.797035 H\n0.131155 0.630546 0.297035 H\n0.630546 0.131155 0.202965 H\n0.214196 0.413058 0.580754 H\n0.413058 0.214196 0.919246 H\n0.785804 0.586942 0.419246 H\n0.586942 0.785804 0.080754 H\n0.365571 0.600644 0.558928 H\n0.600644 0.365571 0.941072 H\n0.634429 0.399356 0.441072 H\n0.399356 0.634429 0.058928 H\n0.032277 0.174763 0.548068 H\n0.174763 0.032277 0.951932 H\n0.967723 0.825237 0.451932 H\n0.825237 0.967723 0.048068 H\n0.043431 0.025753 0.572276 H\n0.025753 0.043431 0.927724 H\n0.956569 0.974247 0.427724 H\n0.974247 0.956569 0.072276 H\n0.282280 0.085205 0.675085 C\n0.085205 0.282280 0.824915 C\n0.717720 0.914795 0.324915 C\n0.914795 0.717720 0.175085 C\n0.537143 0.063249 0.570079 C\n0.063249 0.537143 0.929921 C\n0.462857 0.936751 0.429921 C\n0.936751 0.462857 0.070079 C\n0.752209 0.611542 0.657923 C\n0.611542 0.752209 0.842077 C\n0.247791 0.388458 0.342077 C\n0.388458 0.247791 0.157923 C\n0.879637 0.232451 0.657862 C\n0.232451 0.879637 0.842138 C\n0.120363 0.767549 0.342138 C\n0.767549 0.120363 0.157862 C\n0.367387 0.693644 0.704668 S\n0.693644 0.367387 0.795332 S\n0.632613 0.306356 0.295332 S\n0.306356 0.632613 0.204668 S\n0.926068 0.672278 0.540562 S\n0.672278 0.926068 0.959438 S\n0.073932 0.327722 0.459438 S\n0.327722 0.073932 0.040562 S\n0.343453 0.081747 0.713600 N\n0.081747 0.343453 0.786400 N\n0.656547 0.918253 0.286400 N\n0.918253 0.656547 0.213600 N\n0.254643 0.212124 0.663549 N\n0.212124 0.254643 0.836451 N\n0.745357 0.787876 0.336451 N\n0.787876 0.745357 0.163549 N\n0.562675 0.206191 0.587915 N\n0.206191 0.562675 0.912085 N\n0.437325 0.793809 0.412085 N\n0.793809 0.437325 0.087915 N\n0.652767 0.089428 0.541786 N\n0.089428 0.652767 0.958214 N\n0.347233 0.910572 0.458214 N\n0.910572 0.347233 0.041786 N\n0.647388 0.618587 0.628240 N\n0.618587 0.647388 0.871760 N\n0.352612 0.381413 0.371760 N\n0.381413 0.352612 0.128240 N\n0.722277 0.613035 0.698010 N\n0.613035 0.722277 0.801990 N\n0.277723 0.386965 0.301990 N\n0.386965 0.277723 0.198010 N\n0.812561 0.069897 0.642769 N\n0.069897 0.812561 0.857231 N\n0.187439 0.930103 0.357231 N\n0.930103 0.187439 0.142769 N\n0.808238 0.244044 0.691683 N\n0.244044 0.808238 0.808317 N\n0.191762 0.755956 0.308317 N\n0.755956 0.191762 0.191683 N\n0.433467 0.741692 0.660325 O\n0.741692 0.433467 0.839675 O\n0.566533 0.258308 0.339675 O\n0.258308 0.566533 0.160325 O\n0.181476 0.652113 0.701026 O\n0.652113 0.181476 0.798974 O\n0.818524 0.347887 0.298974 O\n0.347887 0.818524 0.201026 O\n0.489915 0.852878 0.730897 O\n0.852878 0.489915 0.769103 O\n0.510085 0.147122 0.269103 O\n0.147122 0.510085 0.230897 O\n0.361600 0.533482 0.720051 O\n0.533482 0.361600 0.779949 O\n0.638400 0.466518 0.279949 O\n0.466518 0.638400 0.220051 O\n0.040096 0.827352 0.570294 O\n0.827352 0.040096 0.929706 O\n0.959904 0.172648 0.429706 O\n0.172648 0.959904 0.070294 O\n0.950708 0.529578 0.559042 O\n0.529578 0.950708 0.940958 O\n0.049292 0.470422 0.440958 O\n0.470422 0.049292 0.059042 O\n0.994535 0.728028 0.498597 O\n0.728028 0.994535 0.001403 O\n0.005465 0.271972 0.501403 O\n0.271972 0.005465 0.998597 O\n0.731302 0.597699 0.542672 O\n0.597699 0.731302 0.957328 O\n0.268698 0.402301 0.457328 O\n0.402301 0.268698 0.042672 O\n0.253366 0.970608 0.648607 O\n0.970608 0.253366 0.851393 O\n0.746634 0.029392 0.351393 O\n0.029392 0.746634 0.148607 O\n0.403738 0.900714 0.580021 O\n0.900714 0.403738 0.919979 O\n0.596262 0.099286 0.419979 O\n0.099286 0.596262 0.080021 O\n0.882100 0.602543 0.648565 O\n0.602543 0.882100 0.851435 O\n0.117900 0.397457 0.351435 O\n0.397457 0.117900 0.148565 O\n0.013746 0.375953 0.640215 O\n0.375953 0.013746 0.859785 O\n0.986254 0.624047 0.359785 O\n0.624047 0.986254 0.140215 O\n0.289711 0.544713 0.583973 O\n0.544713 0.289711 0.916027 O\n0.710289 0.455287 0.416027 O\n0.455287 0.710289 0.083973 O\n0.037663 0.129550 0.576335 O\n0.129550 0.037663 0.923665 O\n0.962337 0.870450 0.423665 O\n0.870450 0.962337 0.076335 O\n0.526562 0.708368 0.519355 O\n0.708368 0.526562 0.980645 O\n0.473438 0.291632 0.480645 O\n0.291632 0.473438 0.019355 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Th",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Th",
"density": 2.204593932420354,
"density_atomic": 0.09265850587804694,
"volume": 2158.46346867746,
"volume_molar": 6.4992854168467575,
"formula_full": "Th4 H80 C16 S8 N32 O60",
"formula_reduced": "ThH20C4S2N8O15",
"formula_anonymous": "AB2C4D8E15F20",
"energy": -1274.09178891,
"energy_per_atom": -6.37045894455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.31978891,
"band_gap": 0.4196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9888411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.689000Z",
"spacegroup": 15
},
{
"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-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-1203177",
"created_at": "2022-09-04T14:44:19.944227Z",
"structure_string": "H144 W8 C48\n1.0\n6.483689 0.000000 0.000000\n0.000000 13.547906 0.000000\n0.000000 0.000000 21.656549\nH W C\n144 8 48\ndirect\n0.849536 0.952044 0.241251 H\n0.150464 0.047956 0.741251 H\n0.849536 0.547956 0.741251 H\n0.150464 0.452044 0.241251 H\n0.972322 0.853291 0.281150 H\n0.027678 0.146709 0.781150 H\n0.972322 0.646709 0.781150 H\n0.027678 0.353291 0.281150 H\n0.943837 0.848160 0.199615 H\n0.056163 0.151840 0.699615 H\n0.943837 0.651840 0.699615 H\n0.056163 0.348160 0.199615 H\n0.588477 0.968676 0.184839 H\n0.411523 0.031324 0.684839 H\n0.588477 0.531324 0.684839 H\n0.411523 0.468676 0.184839 H\n0.568611 0.865481 0.134057 H\n0.431389 0.134519 0.634057 H\n0.568611 0.634519 0.634057 H\n0.431389 0.365481 0.134057 H\n0.348523 0.905568 0.176236 H\n0.651477 0.094432 0.676236 H\n0.348523 0.594432 0.676236 H\n0.651477 0.405568 0.176236 H\n0.579328 0.993530 0.275981 H\n0.420672 0.006470 0.775981 H\n0.579328 0.506470 0.775981 H\n0.420672 0.493530 0.275981 H\n0.356395 0.936436 0.309048 H\n0.643605 0.063564 0.809048 H\n0.356395 0.563564 0.809048 H\n0.643605 0.436436 0.309048 H\n0.601083 0.923854 0.345407 H\n0.398917 0.076146 0.845407 H\n0.601083 0.576146 0.845407 H\n0.398917 0.423854 0.345407 H\n0.720456 0.608978 0.269071 H\n0.279544 0.391022 0.769071 H\n0.720456 0.891022 0.769071 H\n0.279544 0.108978 0.269071 H\n0.914511 0.669498 0.224131 H\n0.085489 0.330502 0.724131 H\n0.914511 0.830502 0.724131 H\n0.085489 0.169498 0.224131 H\n0.902420 0.688176 0.305958 H\n0.097580 0.311824 0.805958 H\n0.902420 0.811824 0.805958 H\n0.097580 0.188176 0.305958 H\n0.371825 0.635615 0.205589 H\n0.628175 0.364385 0.705589 H\n0.371825 0.864385 0.705589 H\n0.628175 0.135615 0.205589 H\n0.255990 0.743671 0.173141 H\n0.744010 0.256329 0.673141 H\n0.255990 0.756329 0.673141 H\n0.744010 0.243671 0.173141 H\n0.494532 0.698477 0.142959 H\n0.505468 0.301523 0.642959 H\n0.494532 0.801523 0.642959 H\n0.505468 0.198477 0.142959 H\n0.397526 0.665819 0.330837 H\n0.602474 0.334181 0.830837 H\n0.397526 0.834181 0.830837 H\n0.602474 0.165819 0.330837 H\n0.509439 0.764514 0.374156 H\n0.490561 0.235486 0.874156 H\n0.509439 0.735486 0.874156 H\n0.490561 0.264514 0.374156 H\n0.263213 0.781185 0.338373 H\n0.736787 0.218815 0.838373 H\n0.263213 0.718815 0.838373 H\n0.736787 0.281185 0.338373 H\n0.835074 0.704674 0.069024 H\n0.164926 0.295326 0.569024 H\n0.835074 0.795326 0.569024 H\n0.164926 0.204674 0.069024 H\n0.817919 0.595331 0.114768 H\n0.182081 0.404669 0.614768 H\n0.817919 0.904669 0.614768 H\n0.182081 0.095331 0.114768 H\n0.059535 0.631112 0.083402 H\n0.940465 0.368888 0.583402 H\n0.059535 0.868888 0.583402 H\n0.940465 0.131112 0.083402 H\n0.835565 0.734404 0.970921 H\n0.164435 0.265596 0.470921 H\n0.835565 0.765596 0.470921 H\n0.164435 0.234404 0.970921 H\n0.074058 0.674689 0.951533 H\n0.925942 0.325311 0.451533 H\n0.074058 0.825311 0.451533 H\n0.925942 0.174689 0.951533 H\n0.856379 0.661361 0.902499 H\n0.143621 0.338639 0.402499 H\n0.856379 0.838639 0.402499 H\n0.143621 0.161361 0.902499 H\n0.561964 0.690740 0.012618 H\n0.438036 0.309260 0.512618 H\n0.561964 0.809260 0.512618 H\n0.438036 0.190740 0.012618 H\n0.451114 0.596322 0.965801 H\n0.548886 0.403678 0.465801 H\n0.451114 0.903678 0.465801 H\n0.548886 0.096322 0.965801 H\n0.465616 0.580043 0.046899 H\n0.534384 0.419957 0.546899 H\n0.465616 0.919957 0.546899 H\n0.534384 0.080043 0.046899 H\n0.013151 0.367823 0.041268 H\n0.986849 0.632177 0.541268 H\n0.013151 0.132177 0.541268 H\n0.986849 0.867823 0.041268 H\n0.160425 0.468373 0.072466 H\n0.839575 0.531627 0.572466 H\n0.160425 0.031627 0.572466 H\n0.839575 0.968373 0.072466 H\n0.917832 0.436196 0.105969 H\n0.082168 0.563804 0.605969 H\n0.917832 0.063804 0.605969 H\n0.082168 0.936196 0.105969 H\n0.021100 0.406815 0.916927 H\n0.978900 0.593185 0.416927 H\n0.021100 0.093185 0.416927 H\n0.978900 0.906815 0.916927 H\n0.919835 0.509195 0.874616 H\n0.080165 0.490805 0.374616 H\n0.919835 0.990805 0.374616 H\n0.080165 0.009195 0.874616 H\n0.160768 0.521111 0.913749 H\n0.839232 0.478889 0.413749 H\n0.160768 0.978889 0.413749 H\n0.839232 0.021111 0.913749 H\n0.677197 0.349835 0.974670 H\n0.322803 0.650165 0.474670 H\n0.677197 0.150165 0.474670 H\n0.322803 0.849835 0.974670 H\n0.489979 0.415301 0.019965 H\n0.510021 0.584699 0.519965 H\n0.489979 0.084699 0.519965 H\n0.510021 0.915301 0.019965 H\n0.514445 0.440128 0.939053 H\n0.485555 0.559872 0.439053 H\n0.514445 0.059872 0.439053 H\n0.485555 0.940128 0.939053 H\n0.579305 0.787626 0.252159 W\n0.420695 0.212374 0.752159 W\n0.579305 0.712374 0.752159 W\n0.420695 0.287626 0.252159 W\n0.836353 0.526772 0.996959 W\n0.163647 0.473228 0.496959 W\n0.836353 0.973228 0.496959 W\n0.163647 0.026772 0.996959 W\n0.868265 0.871526 0.242706 C\n0.131735 0.128474 0.742706 C\n0.868265 0.628474 0.742706 C\n0.131735 0.371526 0.242706 C\n0.516917 0.896070 0.178479 C\n0.483083 0.103930 0.678479 C\n0.516917 0.603930 0.678479 C\n0.483083 0.396070 0.178479 C\n0.522559 0.928012 0.300393 C\n0.477441 0.071988 0.800393 C\n0.522559 0.571988 0.800393 C\n0.477441 0.428012 0.300393 C\n0.810460 0.677850 0.263787 C\n0.189540 0.322150 0.763787 C\n0.810460 0.822150 0.763787 C\n0.189540 0.177850 0.263787 C\n0.403219 0.708847 0.185260 C\n0.596781 0.291153 0.685260 C\n0.403219 0.791153 0.685260 C\n0.596781 0.208847 0.185260 C\n0.415660 0.746876 0.333281 C\n0.584340 0.253124 0.833281 C\n0.415660 0.753124 0.833281 C\n0.584340 0.246876 0.333281 C\n0.892608 0.629086 0.074212 C\n0.107392 0.370914 0.574212 C\n0.892608 0.870914 0.574212 C\n0.107392 0.129086 0.074212 C\n0.904867 0.667788 0.951067 C\n0.095133 0.332212 0.451067 C\n0.904867 0.832212 0.451067 C\n0.095133 0.167788 0.951067 C\n0.547532 0.610669 0.006640 C\n0.452468 0.389331 0.506640 C\n0.547532 0.889331 0.506640 C\n0.452468 0.110669 0.006640 C\n0.004012 0.441954 0.062375 C\n0.995988 0.558046 0.562375 C\n0.004012 0.058046 0.562375 C\n0.995988 0.941954 0.062375 C\n0.006445 0.488012 0.916201 C\n0.993555 0.511988 0.416201 C\n0.006445 0.011988 0.416201 C\n0.993555 0.988012 0.916201 C\n0.599190 0.421496 0.981434 C\n0.400810 0.578504 0.481434 C\n0.599190 0.078504 0.481434 C\n0.400810 0.921496 0.981434 C\n",
"nsites": 200,
"nelements": 3,
"elements": [
"H",
"W",
"C"
],
"chemical_system": "C-H-W",
"density": 1.9137302628124082,
"density_atomic": 0.10513477594027283,
"volume": 1902.3201239675461,
"volume_molar": 5.728019778556607,
"formula_full": "H144 W8 C48",
"formula_reduced": "H18WC6",
"formula_anonymous": "AB6C18",
"energy": -1034.37469951,
"energy_per_atom": -5.17187349755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1034.37469951,
"band_gap": 2.7408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.872000Z",
"spacegroup": 29
}
]
}