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{
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"results": [
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 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},
{
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"created_at": "2022-09-04T14:45:58.931408Z",
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}
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}