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{
"id": "mp-736225",
"created_at": "2022-09-04T14:41:10.929111Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Sr",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.453876150415731,
"density_atomic": 0.07768591790429942,
"volume": 1338.723964465692,
"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.68916887,
"energy_per_atom": -7.102780469903847,
"energy_above_hull": null,
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"energy_uncorrected": -705.50316887,
"band_gap": 3.2845000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 1
},
{
"id": "mp-726558",
"created_at": "2022-09-04T14:41:11.007768Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.118999 8.711659 0.000000\n-6.118999 8.711659 0.000000\n0.000000 0.138743 9.247701\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.238295 0.265541 0.214223 Mn\n0.734459 0.761705 0.285777 Mn\n0.761705 0.734459 0.785777 Mn\n0.265541 0.238295 0.714223 Mn\n0.388375 0.857925 0.416412 H\n0.142075 0.611625 0.083588 H\n0.611625 0.142075 0.583588 H\n0.857925 0.388375 0.916412 H\n0.335162 0.905012 0.585727 H\n0.094988 0.664838 0.914273 H\n0.664838 0.094988 0.414273 H\n0.905012 0.335162 0.085727 H\n0.255779 0.057170 0.031349 H\n0.942830 0.744221 0.468651 H\n0.744221 0.942830 0.968651 H\n0.057170 0.255779 0.531349 H\n0.354163 0.991234 0.156797 H\n0.008766 0.645837 0.343203 H\n0.645837 0.008766 0.843203 H\n0.991234 0.354163 0.656797 H\n0.454072 0.225008 0.028118 H\n0.774992 0.545928 0.471882 H\n0.545928 0.774992 0.971882 H\n0.225008 0.454072 0.528118 H\n0.518735 0.153272 0.171742 H\n0.846728 0.481265 0.328258 H\n0.481265 0.846728 0.828258 H\n0.153272 0.518735 0.671742 H\n0.170034 0.820139 0.378381 H\n0.179861 0.829966 0.121619 H\n0.829966 0.179861 0.621619 H\n0.820139 0.170034 0.878381 H\n0.122071 0.898769 0.549360 H\n0.101231 0.877929 0.950640 H\n0.877929 0.101231 0.450640 H\n0.898769 0.122071 0.049360 H\n0.161516 0.990548 0.400566 H\n0.009452 0.838484 0.099434 H\n0.838484 0.009452 0.599434 H\n0.990548 0.161516 0.900566 H\n0.303942 0.683326 0.619564 H\n0.316674 0.696058 0.880436 H\n0.696058 0.316674 0.380436 H\n0.683326 0.303942 0.119564 H\n0.384741 0.641456 0.447553 H\n0.358544 0.615259 0.052447 H\n0.615259 0.358544 0.552447 H\n0.641456 0.384741 0.947553 H\n0.473876 0.678324 0.595966 H\n0.321676 0.526124 0.904034 H\n0.526124 0.321676 0.404034 H\n0.678324 0.473876 0.095966 H\n0.185057 0.892554 0.453192 C\n0.107446 0.814943 0.046808 C\n0.814943 0.107446 0.546808 C\n0.892554 0.185057 0.953192 C\n0.376344 0.701863 0.544567 C\n0.298137 0.623656 0.955433 C\n0.623656 0.298137 0.455433 C\n0.701863 0.376344 0.044567 C\n0.327064 0.845347 0.500140 N\n0.154653 0.672936 0.999860 N\n0.672936 0.154653 0.499860 N\n0.845347 0.327064 0.000140 N\n0.343118 0.158465 0.454047 Cl\n0.841535 0.656882 0.045953 Cl\n0.656882 0.841535 0.545953 Cl\n0.158465 0.343118 0.954047 Cl\n0.002218 0.283588 0.297439 Cl\n0.716412 0.997782 0.202561 Cl\n0.997782 0.716412 0.702561 Cl\n0.283588 0.002218 0.797439 Cl\n0.210403 0.499685 0.296496 Cl\n0.500315 0.789597 0.203504 Cl\n0.789597 0.500315 0.703504 Cl\n0.499685 0.210403 0.796496 Cl\n0.266288 0.059670 0.137578 O\n0.940330 0.733712 0.362422 O\n0.733712 0.940330 0.862422 O\n0.059670 0.266288 0.637578 O\n0.445496 0.231949 0.135170 O\n0.768051 0.554504 0.364830 O\n0.554504 0.768051 0.864830 O\n0.231949 0.445496 0.635170 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.6399059410509407,
"density_atomic": 0.0851989536509367,
"volume": 985.9276012256106,
"volume_molar": 7.068327135416401,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -439.66518327,
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"updated_at": "2021-11-28T01:35:16.681000Z",
"spacegroup": 15
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 O\n0.162192 0.619394 0.261634 O\n0.162192 0.880606 0.761634 O\n0.124208 0.080544 0.517962 O\n0.124208 0.419456 0.017962 O\n0.875792 0.919456 0.482038 O\n0.875792 0.580544 0.982038 O\n0.211469 0.983696 0.638404 O\n0.211469 0.516304 0.138404 O\n0.788531 0.016304 0.361596 O\n0.788531 0.483696 0.861596 O\n0.746723 0.037174 0.544370 F\n0.746723 0.462826 0.044370 F\n0.253277 0.962826 0.455630 F\n0.253277 0.537174 0.955630 F\n0.866000 0.068050 0.703758 F\n0.866000 0.431950 0.203758 F\n0.134000 0.931950 0.296242 F\n0.134000 0.568050 0.796242 F\n0.577552 0.030378 0.631519 F\n0.577552 0.469622 0.131519 F\n0.422448 0.969622 0.368481 F\n0.422448 0.530378 0.868481 F\n0.247930 0.115672 0.870496 F\n0.247930 0.384328 0.370496 F\n0.752070 0.884328 0.129504 F\n0.752070 0.615672 0.629504 F\n0.286239 0.117959 0.030789 F\n0.286239 0.382041 0.530789 F\n0.713761 0.882041 0.969211 F\n0.713761 0.617959 0.469211 F\n0.995365 0.129611 0.898763 F\n0.995365 0.370389 0.398763 F\n0.004635 0.870389 0.101237 F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n",
"nsites": 172,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 3.554634735065107,
"density_atomic": 0.06815106462895767,
"volume": 2523.8050342491124,
"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
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"energy_uncorrected": -852.84806114,
"band_gap": 3.0538,
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
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