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{
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"structure_string": "Os24 C68 S8 O68\n1.0\n11.421261 0.000000 0.000000\n0.000000 14.796962 0.000000\n0.000000 0.000000 17.706865\nOs C S O\n24 68 8 68\ndirect\n0.037446 0.509644 0.925727 Os\n0.753146 0.090934 0.096606 Os\n0.626290 0.806614 0.105456 Os\n0.545250 0.933022 0.684448 Os\n0.275458 0.568329 0.802967 Os\n0.873710 0.193386 0.605456 Os\n0.976002 0.094207 0.731005 Os\n0.454750 0.433022 0.815552 Os\n0.962554 0.009644 0.574273 Os\n0.126290 0.693386 0.894544 Os\n0.775458 0.931671 0.197033 Os\n0.224542 0.431671 0.302967 Os\n0.246854 0.590934 0.403394 Os\n0.253146 0.409066 0.903394 Os\n0.724542 0.068329 0.697033 Os\n0.023998 0.594207 0.768995 Os\n0.537446 0.990356 0.074273 Os\n0.045250 0.566978 0.315552 Os\n0.373710 0.306614 0.394544 Os\n0.954750 0.066978 0.184448 Os\n0.523998 0.905793 0.231005 Os\n0.746854 0.909066 0.596606 Os\n0.462554 0.490356 0.425727 Os\n0.476002 0.405793 0.268995 Os\n0.128360 0.626604 0.232671 C\n0.437221 0.988280 0.752678 C\n0.345563 0.378738 0.987267 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S\n0.117879 0.451206 0.800602 S\n0.256232 0.432360 0.443747 S\n0.882121 0.951206 0.699398 S\n0.743768 0.932360 0.056253 S\n0.382121 0.548794 0.300602 S\n0.756232 0.067640 0.556253 S\n0.617879 0.048794 0.199398 S\n0.125220 0.974924 0.293927 O\n0.066814 0.990322 0.870365 O\n0.625220 0.525076 0.706073 O\n0.594757 0.859270 0.461659 O\n0.773142 0.647674 0.806626 O\n0.204015 0.790501 0.039921 O\n0.882248 0.727958 0.348642 O\n0.795985 0.290501 0.460079 O\n0.943956 0.607618 0.065327 O\n0.550908 0.543511 0.951885 O\n0.433186 0.009678 0.370365 O\n0.733000 0.291489 0.133128 O\n0.273142 0.852326 0.193374 O\n0.027939 0.293477 0.314832 O\n0.069345 0.766282 0.678731 O\n0.726858 0.352326 0.306626 O\n0.675029 0.840173 0.817991 O\n0.449092 0.043511 0.548115 O\n0.961318 0.830855 0.486533 O\n0.972061 0.793477 0.185168 O\n0.430655 0.233718 0.178731 O\n0.094757 0.640730 0.538341 O\n0.905037 0.809485 0.892765 O\n0.594963 0.190515 0.392765 O\n0.556044 0.392382 0.565327 O\n0.288046 0.052041 0.108006 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O\n0.743153 0.657989 0.196835 O\n0.767000 0.708511 0.633128 O\n0.175029 0.659827 0.182009 O\n0.405243 0.359270 0.038341 O\n0.874780 0.474924 0.206073 O\n0.256847 0.157989 0.303165 O\n0.704015 0.709499 0.960079 O\n0.930655 0.266282 0.821269 O\n0.756847 0.342011 0.696835 O\n",
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"density_atomic": 0.05614110945435297,
"volume": 2992.4595654205386,
"volume_molar": 10.726793286649354,
"formula_full": "Os24 C68 S8 O68",
"formula_reduced": "Os6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1422.3301649,
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"band_gap": 2.0941,
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"updated_at": "2021-11-28T01:35:45.021000Z",
"spacegroup": 19
},
{
"id": "mp-1196424",
"created_at": "2022-09-04T14:48:10.617671Z",
"structure_string": "Cd24 P48 N96\n1.0\n-0.000000 0.000000 -7.914444\n-8.510230 -14.740151 -0.000000\n-8.510415 14.740258 -0.000000\nCd P N\n24 48 96\ndirect\n0.500000 0.000004 -0.000000 Cd\n-0.000000 0.999996 0.000000 Cd\n0.997287 0.666650 0.333319 Cd\n0.002713 0.333331 0.666681 Cd\n0.497287 0.333350 0.666681 Cd\n0.502713 0.666669 0.333319 Cd\n0.500000 0.474655 0.000000 Cd\n0.499998 0.525362 0.525356 Cd\n0.500002 0.000006 0.474644 Cd\n0.000000 0.525345 1.000000 Cd\n0.999998 0.474638 0.474644 Cd\n0.000002 0.999994 0.525356 Cd\n0.006522 0.805342 0.144954 Cd\n0.006499 0.339617 0.194660 Cd\n0.006537 0.855036 0.660366 Cd\n0.993478 0.660388 0.855046 Cd\n0.993501 0.144957 0.805340 Cd\n0.993463 0.194670 0.339634 Cd\n0.506522 0.194658 0.855046 Cd\n0.506499 0.660384 0.805340 Cd\n0.506537 0.144964 0.339634 Cd\n0.493478 0.339612 0.144954 Cd\n0.493501 0.855043 0.194660 Cd\n0.493463 0.805330 0.660366 Cd\n0.303070 0.831020 0.999233 P\n0.303052 0.168211 0.168971 P\n0.303071 0.000764 0.831785 P\n0.696930 0.831787 0.000767 P\n0.696948 0.999240 0.831029 P\n0.696929 0.168979 0.168215 P\n0.803070 0.168980 0.000767 P\n0.803052 0.831788 0.831029 P\n0.803071 0.999236 0.168215 P\n0.196930 0.168213 0.999233 P\n0.196948 0.000760 0.168971 P\n0.196929 0.831022 0.831785 P\n0.301995 0.166646 0.666282 P\n0.301977 0.499642 0.833350 P\n0.301956 0.333705 0.500351 P\n0.698005 0.500365 0.333718 P\n0.698023 0.666292 0.166650 P\n0.698044 0.833354 0.499649 P\n0.801995 0.833354 0.333718 P\n0.801976 0.500357 0.166650 P\n0.801956 0.666295 0.499649 P\n0.198005 0.499636 0.666282 P\n0.198024 0.333707 0.833350 P\n0.198044 0.166646 0.500351 P\n0.303530 0.500112 0.332969 P\n0.303596 0.832857 0.499883 P\n0.303548 0.667028 0.167137 P\n0.696470 0.167143 0.667031 P\n0.696404 0.332973 0.500117 P\n0.696452 0.499891 0.832863 P\n0.803530 0.499888 0.667031 P\n0.803596 0.167143 0.500117 P\n0.803548 0.332972 0.832863 P\n0.196470 0.832857 0.332969 P\n0.196404 0.667027 0.499883 P\n0.196452 0.500109 0.167137 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N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
"energy_per_atom": -6.828752779702381,
"energy_above_hull": null,
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"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
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"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
},
{
"id": "mp-765292",
"created_at": "2022-09-04T14:45:11.047362Z",
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{
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"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 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Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"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-679997",
"created_at": "2022-09-04T14:46:53.229775Z",
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0.195768 B\n0.173437 0.826058 0.250694 B\n0.854797 0.657545 0.322563 B\n0.856593 0.056107 0.217071 B\n0.266546 0.288818 0.420508 B\n0.145203 0.842455 0.822563 B\n0.192051 0.000000 0.500000 B\n0.826563 0.326058 0.249306 B\n0.856593 0.943893 0.782929 B\n0.484052 0.238689 0.228964 B\n0.085843 0.128887 0.971988 B\n0.558021 0.716620 0.667257 B\n0.561873 0.397022 0.538347 B\n0.143407 0.443893 0.717071 B\n0.085843 0.871113 0.028012 B\n0.209532 0.617636 0.382842 B\n0.914157 0.371113 0.471988 B\n0.561873 0.602978 0.461653 B\n0.927977 0.902611 0.545764 B\n0.927977 0.097389 0.454236 B\n0.606271 0.801970 0.580033 B\n0.393729 0.301970 0.919967 B\n0.914157 0.628887 0.528012 B\n0.145203 0.157545 0.177437 B\n0.438127 0.897022 0.961653 B\n0.864586 0.933065 0.266128 B\n0.265714 0.960596 0.602936 B\n0.072023 0.402611 0.954236 B\n0.578578 0.974116 0.695768 B\n0.441979 0.216620 0.832743 B\n0.169250 0.000000 0.000000 B\n0.734286 0.539404 0.102936 B\n0.173437 0.173942 0.749306 B\n0.484052 0.761311 0.771036 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{
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},
{
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"structure_string": "Rb48 Zn24 Br96\n1.0\n-13.691085 0.000000 7.886810\n0.012701 0.000000 -15.810786\n0.000000 -29.672565 0.000000\nRb Zn Br\n48 24 96\ndirect\n0.451735 0.171210 0.247190 Rb\n0.451735 0.671210 0.752810 Rb\n0.976965 0.165575 0.914558 Rb\n0.976965 0.665575 0.085442 Rb\n0.024862 0.815418 0.253927 Rb\n0.024862 0.315418 0.746073 Rb\n0.965264 0.669316 0.419548 Rb\n0.965264 0.169316 0.580452 Rb\n0.469906 0.672510 0.087670 Rb\n0.469906 0.172510 0.912330 Rb\n0.317185 0.400017 0.873655 Rb\n0.317185 0.900017 0.126345 Rb\n0.468172 0.668562 0.422252 Rb\n0.468172 0.168562 0.577748 Rb\n0.949779 0.168767 0.245117 Rb\n0.949779 0.668767 0.754883 Rb\n0.551754 0.313266 0.412962 Rb\n0.551754 0.813266 0.587038 Rb\n0.816913 0.408106 0.209675 Rb\n0.816913 0.908106 0.790325 Rb\n0.192643 0.097667 0.042091 Rb\n0.192643 0.597667 0.957909 Rb\n0.842274 0.901208 0.456812 Rb\n0.842274 0.401208 0.543188 Rb\n0.034145 0.316148 0.078595 Rb\n0.034145 0.816148 0.921405 Rb\n0.328403 0.889869 0.457877 Rb\n0.328403 0.389869 0.542123 Rb\n0.522246 0.815862 0.253524 Rb\n0.522246 0.315862 0.746476 Rb\n0.314731 0.391130 0.208458 Rb\n0.314731 0.891130 0.791542 Rb\n0.166516 0.583178 0.290378 Rb\n0.166516 0.083178 0.709622 Rb\n0.042521 0.319773 0.413942 Rb\n0.042521 0.819773 0.586058 Rb\n0.547193 0.817475 0.920493 Rb\n0.547193 0.317475 0.079507 Rb\n0.669288 0.582480 0.626934 Rb\n0.669288 0.082480 0.373066 Rb\n0.669815 0.082250 0.042537 Rb\n0.669815 0.582250 0.957463 Rb\n0.654032 0.587817 0.292453 Rb\n0.654032 0.087817 0.707547 Rb\n0.170463 0.097942 0.374775 Rb\n0.170463 0.597942 0.625225 Rb\n0.829973 0.890654 0.124865 Rb\n0.829973 0.390654 0.875135 Rb\n0.334091 0.414977 0.008972 Zn\n0.334091 0.914977 0.991028 Zn\n0.839636 0.910976 0.993001 Zn\n0.839636 0.410976 0.006999 Zn\n0.660956 0.577409 0.156235 Zn\n0.660956 0.077409 0.843765 Zn\n0.156428 0.568245 0.158090 Zn\n0.156428 0.068245 0.841910 Zn\n0.667504 0.070999 0.175386 Zn\n0.667504 0.570999 0.824614 Zn\n0.169436 0.072011 0.176432 Zn\n0.169436 0.572011 0.823568 Zn\n0.828879 0.411965 0.342279 Zn\n0.828879 0.911965 0.657721 Zn\n0.335498 0.910425 0.324166 Zn\n0.335498 0.410425 0.675834 Zn\n0.843885 0.916983 0.323900 Zn\n0.843885 0.416983 0.676100 Zn\n0.328766 0.412785 0.343425 Zn\n0.328766 0.912785 0.656575 Zn\n0.165748 0.574110 0.491518 Zn\n0.165748 0.074110 0.508482 Zn\n0.667647 0.569522 0.492590 Zn\n0.667647 0.069522 0.507410 Zn\n0.173601 0.360801 0.974989 Br\n0.173601 0.860801 0.025011 Br\n0.394606 0.306489 0.986340 Br\n0.394606 0.806489 0.013660 Br\n0.440403 0.576252 0.975192 Br\n0.440403 0.076252 0.024808 Br\n0.319455 0.415703 0.089727 Br\n0.319455 0.915703 0.910273 Br\n0.829860 0.910880 0.911761 Br\n0.829860 0.410880 0.088239 Br\n0.678382 0.862401 0.025311 Br\n0.678382 0.362401 0.974689 Br\n0.954686 0.069168 0.026337 Br\n0.954686 0.569168 0.973663 Br\n0.884298 0.790397 0.016130 Br\n0.884298 0.290397 0.983870 Br\n0.565159 0.416547 0.191745 Br\n0.565159 0.916547 0.808255 Br\n0.641101 0.571086 0.075621 Br\n0.641101 0.071086 0.924379 Br\n0.605561 0.685241 0.186908 Br\n0.605561 0.185241 0.813092 Br\n0.829408 0.640761 0.179912 Br\n0.829408 0.140761 0.820088 Br\n0.319787 0.622476 0.187694 Br\n0.319787 0.122476 0.812306 Br\n0.101125 0.676232 0.188582 Br\n0.101125 0.176232 0.811418 Br\n0.048691 0.405437 0.189231 Br\n0.048691 0.905437 0.810769 Br\n0.151687 0.574126 0.077009 Br\n0.151687 0.074126 0.922991 Br\n0.822717 0.117732 0.137290 Br\n0.822717 0.617732 0.862710 Br\n0.614955 0.188365 0.158329 Br\n0.614955 0.688365 0.841671 Br\n0.690358 0.065260 0.255753 Br\n0.690358 0.565260 0.744247 Br\n0.548723 0.913332 0.141994 Br\n0.548723 0.413332 0.858006 Br\n0.332796 0.137663 0.142069 Br\n0.332796 0.637663 0.857931 Br\n0.069388 0.911587 0.141753 Br\n0.069388 0.411587 0.858247 Br\n0.104014 0.176416 0.155357 Br\n0.104014 0.676416 0.844643 Br\n0.189091 0.067911 0.256928 Br\n0.189091 0.567911 0.743072 Br\n0.940515 0.359676 0.314898 Br\n0.940515 0.859676 0.685102 Br\n0.878409 0.571317 0.307959 Br\n0.878409 0.071317 0.692041 Br\n0.665855 0.296760 0.313173 Br\n0.665855 0.796760 0.686827 Br\n0.820886 0.414019 0.423305 Br\n0.820886 0.914019 0.576695 Br\n0.440360 0.855796 0.360758 Br\n0.440360 0.355796 0.639242 Br\n0.165871 0.794394 0.341701 Br\n0.165871 0.294394 0.658299 Br\n0.381460 0.068223 0.358463 Br\n0.381460 0.568223 0.641537 Br\n0.364203 0.917872 0.243866 Br\n0.364203 0.417872 0.756134 Br\n0.673468 0.809811 0.344103 Br\n0.673468 0.309811 0.655897 Br\n0.868029 0.919691 0.243445 Br\n0.868029 0.419691 0.756555 Br\n0.946548 0.859878 0.359693 Br\n0.946548 0.359878 0.640307 Br\n0.896845 0.077156 0.358294 Br\n0.896845 0.577156 0.641706 Br\n0.654411 0.570335 0.411493 Br\n0.654411 0.070335 0.588507 Br\n0.623652 0.409522 0.524543 Br\n0.623652 0.909522 0.475457 Br\n0.555443 0.615515 0.527431 Br\n0.555443 0.115515 0.472569 Br\n0.834425 0.688533 0.513960 Br\n0.834425 0.188533 0.486040 Br\n0.155280 0.574303 0.410530 Br\n0.155280 0.074303 0.589470 Br\n0.110078 0.413742 0.525605 Br\n0.110078 0.913742 0.474395 Br\n0.059639 0.631785 0.522833 Br\n0.059639 0.131785 0.477167 Br\n0.333226 0.683118 0.516272 Br\n0.333226 0.183118 0.483728 Br\n0.313158 0.412341 0.424192 Br\n0.313158 0.912341 0.575808 Br\n0.165556 0.310573 0.311424 Br\n0.165556 0.810573 0.688576 Br\n0.431381 0.347985 0.317173 Br\n0.431381 0.847985 0.682827 Br\n0.398324 0.576671 0.310872 Br\n0.398324 0.076671 0.689128 Br\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.451111206818376,
"density_atomic": 0.026167599342721667,
"volume": 6420.153327772806,
"volume_molar": 23.013730381327527,
"formula_full": "Rb48 Zn24 Br96",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -527.5425646599999,
"energy_per_atom": -3.1401343134523807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.27856466,
"band_gap": 3.7189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.118000Z",
"spacegroup": 7
},
{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 0.489827 Rh\n0.496801 0.245664 0.989045 Rh\n0.003199 0.256619 0.010955 Rh\n0.503199 0.754336 0.010955 Rh\n0.996801 0.743381 0.989045 Rh\n0.798529 0.195773 0.618633 W\n0.701471 0.577140 0.381367 W\n0.201471 0.804227 0.381367 W\n0.298529 0.422860 0.618633 W\n0.785276 0.187655 0.123546 W\n0.714724 0.064109 0.876454 W\n0.214724 0.812345 0.876454 W\n0.285276 0.935891 0.123546 W\n0.817331 0.685788 0.122947 W\n0.682669 0.562841 0.877053 W\n0.182669 0.314212 0.877053 W\n0.317331 0.437159 0.122947 W\n0.193437 0.323012 0.371781 W\n0.306563 0.951231 0.628219 W\n0.806563 0.676988 0.628219 W\n0.693437 0.048769 0.371781 W\n0.883452 0.900478 0.534773 O\n0.616548 0.365705 0.465227 O\n0.116548 0.099522 0.465227 O\n0.383452 0.634295 0.534773 O\n0.504263 0.255048 0.277821 O\n0.995737 0.977227 0.722179 O\n0.495737 0.744952 0.722179 O\n0.004263 0.022773 0.277821 O\n0.613809 0.356892 0.967899 O\n0.886191 0.388993 0.032101 O\n0.386191 0.643108 0.032101 O\n0.113809 0.611007 0.967899 O\n0.120135 0.654519 0.309029 O\n0.379865 0.345490 0.690971 O\n0.879865 0.345481 0.690971 O\n0.620135 0.654510 0.309029 O\n0.001727 0.473355 0.222488 O\n0.498273 0.250866 0.777512 O\n0.998273 0.526645 0.777512 O\n0.501727 0.749134 0.222488 O\n0.718839 0.043202 0.569965 O\n0.781161 0.473237 0.430035 O\n0.281161 0.956798 0.430035 O\n0.218839 0.526763 0.569965 O\n0.022329 0.380631 0.316261 O\n0.477671 0.064370 0.683739 O\n0.977671 0.619369 0.683739 O\n0.522329 0.935630 0.316261 O\n0.764690 0.471626 0.934903 O\n0.735310 0.536723 0.065097 O\n0.235310 0.528374 0.065097 O\n0.264690 0.463277 0.934903 O\n0.894751 0.835087 0.194391 O\n0.605249 0.640696 0.805609 O\n0.105249 0.164913 0.805609 O\n0.394751 0.359304 0.194391 O\n0.888536 0.879985 0.021133 O\n0.611464 0.858852 0.978867 O\n0.111464 0.120015 0.978867 O\n0.388536 0.141148 0.021133 O\n0.819176 0.330746 0.205980 O\n0.680824 0.124766 0.794020 O\n0.180824 0.669254 0.794020 O\n0.319176 0.875234 0.205980 O\n0.807089 0.931610 0.307888 O\n0.692911 0.623722 0.692112 O\n0.192911 0.068390 0.692112 O\n0.307089 0.376278 0.307888 O\n0.995239 0.631705 0.178591 O\n0.504761 0.453114 0.821409 O\n0.004761 0.368295 0.821409 O\n0.495239 0.546886 0.178591 O\n0.226949 0.542820 0.204716 O\n0.273051 0.338104 0.795284 O\n0.773051 0.457180 0.795284 O\n0.726949 0.661896 0.204716 O\n0.648453 0.099193 0.284691 O\n0.851547 0.814502 0.715309 O\n0.351547 0.900807 0.715309 O\n0.148453 0.185498 0.284691 O\n0.055166 0.861028 0.314754 O\n0.444834 0.546274 0.685246 O\n0.944834 0.138972 0.685246 O\n0.555166 0.453726 0.314754 O\n0.827845 0.508972 0.305810 O\n0.672155 0.203163 0.694190 O\n0.172155 0.491028 0.694190 O\n0.327845 0.796837 0.305810 O\n0.737128 0.966780 0.438508 O\n0.762872 0.528272 0.561492 O\n0.262872 0.033220 0.561492 O\n0.237128 0.471728 0.438508 O\n0.743068 0.034364 0.065225 O\n0.756932 0.969139 0.934775 O\n0.256932 0.965636 0.934775 O\n0.243068 0.030861 0.065225 O\n0.626540 0.158955 0.175526 O\n0.873460 0.983428 0.824474 O\n0.373460 0.841045 0.824474 O\n0.126540 0.016572 0.175526 O\n0.608996 0.854628 0.486494 O\n0.891004 0.368134 0.513506 O\n0.391004 0.145372 0.513506 O\n0.108996 0.631866 0.486494 O\n0.412583 0.068236 0.197055 O\n0.087417 0.871181 0.802945 O\n0.587417 0.931764 0.802945 O\n0.912583 0.128819 0.197055 O\n0.657840 0.248937 0.568793 O\n0.842160 0.680144 0.431207 O\n0.342160 0.751063 0.431207 O\n0.157840 0.319856 0.568793 O\n0.924331 0.695636 0.060900 O\n0.575669 0.634736 0.939100 O\n0.075669 0.304364 0.939100 O\n0.424331 0.365264 0.060900 O\n0.926305 0.189007 0.562928 O\n0.573695 0.626079 0.437072 O\n0.073695 0.810993 0.437072 O\n0.426305 0.373921 0.562928 O\n0.350450 0.271156 0.410998 O\n0.149550 0.860159 0.589002 O\n0.649550 0.728844 0.589002 O\n0.850450 0.139841 0.410998 O\n0.074339 0.283894 0.419354 O\n0.425661 0.864540 0.580646 O\n0.925661 0.716106 0.580646 O\n0.574339 0.135460 0.419354 O\n0.934784 0.209951 0.086439 O\n0.565216 0.123511 0.913561 O\n0.065216 0.790049 0.913561 O\n0.434784 0.876489 0.086439 O\n0.660382 0.743247 0.089005 O\n0.839618 0.654243 0.910995 O\n0.339618 0.256753 0.910995 O\n0.160382 0.345757 0.089005 O\n0.653597 0.235464 0.065627 O\n0.846403 0.169838 0.934373 O\n0.346403 0.764536 0.934373 O\n0.153597 0.830162 0.065627 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Rh",
"W",
"O"
],
"chemical_system": "O-P-Rh-W",
"density": 4.622888702867339,
"density_atomic": 0.07276104882983914,
"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
"formula_full": "P24 Rh8 W16 O120",
"formula_reduced": "P3RhW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1373.2500472799998,
"energy_per_atom": -8.174107424285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1219.80204728,
"band_gap": 1.5049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
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Fe\n0.310327 0.663867 0.754745 Fe\n0.336133 0.646460 0.088078 Fe\n0.353540 0.689673 0.421412 Fe\n0.176714 0.282652 0.605914 Fe\n0.243561 0.367921 0.928627 Fe\n0.240650 0.322551 0.253148 Fe\n0.632079 0.875640 0.261960 Fe\n0.677449 0.918098 0.586482 Fe\n0.282652 0.105938 0.439247 Fe\n0.717348 0.894062 0.939247 Fe\n0.322551 0.081902 0.086482 Fe\n0.367921 0.124360 0.761960 Fe\n0.759350 0.677449 0.753148 Fe\n0.756439 0.632079 0.428627 Fe\n0.823286 0.717348 0.105914 Fe\n0.646460 0.310327 0.921412 Fe\n0.663867 0.353540 0.588078 Fe\n0.689673 0.336133 0.254745 Fe\n0.875640 0.243561 0.095294 Fe\n0.918098 0.240650 0.419815 Fe\n0.894062 0.176714 0.772581 Fe\n0.091821 0.785329 0.789430 P\n0.081577 0.753182 0.467858 P\n0.132080 0.771208 0.140603 P\n0.283312 0.644665 0.294249 P\n0.361353 0.716688 0.960916 P\n0.355335 0.638647 0.627582 P\n0.228792 0.360872 0.473937 P\n0.214671 0.306492 0.122764 P\n0.246818 0.328395 0.801191 P\n0.639128 0.867920 0.807270 P\n0.671605 0.918423 0.134525 P\n0.693508 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"elements": [
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"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
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"formula_full": "Na24 V24 Zn24 O96",
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"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
}
]
}