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{
"id": "mp-1203937",
"created_at": "2022-09-04T14:41:03.463139Z",
"structure_string": "Mo4 N10 Cl18 O2\n1.0\n5.488867 -6.516964 0.000000\n5.488867 6.516964 0.000000\n0.000000 0.000000 14.410248\nMo N Cl O\n4 10 18 2\ndirect\n0.026255 0.973745 0.937499 Mo\n0.973745 0.026255 0.437499 Mo\n0.250753 0.749247 0.191967 Mo\n0.749247 0.250753 0.691967 Mo\n0.630597 0.369403 0.112263 N\n0.369403 0.630597 0.612263 N\n0.708003 0.797887 0.215549 N\n0.202113 0.291997 0.215549 N\n0.291997 0.202113 0.715549 N\n0.797887 0.708003 0.715549 N\n0.434010 0.021517 0.420002 N\n0.978483 0.565990 0.420002 N\n0.565990 0.978483 0.920002 N\n0.021517 0.434010 0.920002 N\n0.908109 0.091891 0.061123 Cl\n0.091891 0.908109 0.561123 Cl\n0.253056 0.171293 0.954523 Cl\n0.828707 0.746944 0.954523 Cl\n0.746944 0.828707 0.454523 Cl\n0.171293 0.253056 0.454523 Cl\n0.178788 0.821212 0.850690 Cl\n0.821212 0.178788 0.350690 Cl\n0.370433 0.629567 0.077791 Cl\n0.629567 0.370433 0.577791 Cl\n0.392490 0.998641 0.172367 Cl\n0.001359 0.607510 0.172367 Cl\n0.607510 0.001359 0.672367 Cl\n0.998641 0.392490 0.672367 Cl\n0.083559 0.916441 0.303923 Cl\n0.916441 0.083559 0.803923 Cl\n0.360798 0.639202 0.323361 Cl\n0.639202 0.360798 0.823361 Cl\n0.476278 0.523722 0.299221 O\n0.523722 0.476278 0.799221 O\n",
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"spacegroup": 36
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{
"id": "mp-1234900",
"created_at": "2022-09-04T14:40:30.597006Z",
"structure_string": "Mg1 S8 O20 F8\n1.0\n7.931867 -0.339328 0.190096\n-0.345505 8.807530 -0.480862\n0.252406 -0.595525 9.357493\nMg S O F\n1 8 20 8\ndirect\n0.723941 0.412978 0.975821 Mg\n0.578944 0.168409 0.669452 S\n0.431243 0.851605 0.635224 S\n0.324748 0.930331 0.149365 S\n0.853373 0.532123 0.331048 S\n0.186582 0.431074 0.372412 S\n0.930313 0.730016 0.828946 S\n0.074230 0.306806 0.856841 S\n0.669676 0.068404 0.143509 S\n0.536983 0.821999 0.509869 O\n0.388336 0.751757 0.740527 O\n0.209091 0.911741 0.267168 O\n0.754113 0.515982 0.206588 O\n0.313653 0.381245 0.270139 O\n0.864572 0.847339 0.756044 O\n0.136904 0.158725 0.823813 O\n0.792563 0.113599 0.247349 O\n0.503031 0.008413 0.231769 O\n0.043201 0.393748 0.741617 O\n0.030829 0.466663 0.270514 O\n0.505891 0.013725 0.731908 O\n0.692565 0.980993 0.008828 O\n0.482782 0.207471 0.558416 O\n0.996345 0.775727 0.970835 O\n0.208232 0.551381 0.485402 O\n0.795064 0.478535 0.462498 O\n0.302564 0.009864 0.030465 O\n0.934087 0.312317 0.970724 O\n0.615148 0.271113 0.795470 O\n0.598696 0.231075 0.106008 F\n0.223989 0.408133 0.944475 F\n0.672417 0.595331 0.924457 F\n0.096123 0.287040 0.433816 F\n0.911894 0.705874 0.360955 F\n0.391776 0.770783 0.094534 F\n0.265347 0.913166 0.588605 F\n0.752423 0.117844 0.601811 F\n",
"nsites": 37,
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"elements": [
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"F"
],
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"volume": 650.0051474357152,
"volume_molar": 10.579520250222785,
"formula_full": "Mg1 S8 O20 F8",
"formula_reduced": "MgS8(O5F2)4",
"formula_anonymous": "AB8C8D20",
"energy": -217.78703502,
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"updated_at": "2021-11-28T01:34:48.961000Z",
"spacegroup": 1
},
{
"id": "mp-600167",
"created_at": "2022-09-04T14:44:01.800193Z",
"structure_string": "Cu4 H24 C16 O32\n1.0\n7.963854 0.000000 0.000000\n0.000000 8.558299 0.000000\n0.000000 0.000000 12.447313\nCu H C O\n4 24 16 32\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.101120 0.122088 0.768443 H\n0.195626 0.795831 0.556587 H\n0.898880 0.877912 0.231557 H\n0.117448 0.023884 0.387204 H\n0.101120 0.377912 0.268443 H\n0.898880 0.622088 0.731557 H\n0.601120 0.377912 0.231557 H\n0.117448 0.476116 0.887204 H\n0.695626 0.795831 0.943413 H\n0.382552 0.523884 0.387204 H\n0.304374 0.204169 0.056587 H\n0.804374 0.295831 0.943413 H\n0.398880 0.877912 0.268443 H\n0.617448 0.023884 0.112796 H\n0.882552 0.523884 0.112796 H\n0.882552 0.976116 0.612796 H\n0.195626 0.704169 0.056587 H\n0.304374 0.295831 0.556587 H\n0.398880 0.622088 0.768443 H\n0.601120 0.122088 0.731557 H\n0.695626 0.704169 0.443413 H\n0.804374 0.204169 0.443413 H\n0.382552 0.976116 0.887204 H\n0.617448 0.476116 0.612796 H\n0.003856 0.546741 0.757201 C\n0.767933 0.737224 0.007092 C\n0.503856 0.953259 0.242799 C\n0.996144 0.453259 0.242799 C\n0.996144 0.046741 0.742799 C\n0.267933 0.737224 0.492908 C\n0.732067 0.237224 0.007092 C\n0.232067 0.237224 0.492908 C\n0.732067 0.262776 0.507092 C\n0.232067 0.262776 0.992908 C\n0.496144 0.453259 0.257201 C\n0.003856 0.953259 0.257201 C\n0.503856 0.546741 0.742799 C\n0.496144 0.046741 0.757201 C\n0.767933 0.762776 0.507092 C\n0.267933 0.762776 0.992908 C\n0.406427 0.976984 0.692879 O\n0.400169 0.799745 0.456182 O\n0.406427 0.523016 0.192879 O\n0.020239 0.543575 0.863194 O\n0.593573 0.023016 0.307121 O\n0.520239 0.956425 0.136806 O\n0.479761 0.456425 0.363194 O\n0.099831 0.299745 0.456182 O\n0.020239 0.956425 0.363194 O\n0.283275 0.393930 0.956462 O\n0.283275 0.106070 0.456462 O\n0.479761 0.043575 0.863194 O\n0.520239 0.543575 0.636806 O\n0.906427 0.523016 0.307121 O\n0.979761 0.043575 0.636806 O\n0.979761 0.456425 0.136806 O\n0.599831 0.200255 0.543818 O\n0.906427 0.976984 0.807121 O\n0.593573 0.476984 0.807121 O\n0.099831 0.200255 0.956182 O\n0.900169 0.700255 0.543818 O\n0.900169 0.799745 0.043818 O\n0.783275 0.393930 0.543538 O\n0.716725 0.606070 0.043538 O\n0.400169 0.700255 0.956182 O\n0.599831 0.299745 0.043818 O\n0.093573 0.023016 0.192879 O\n0.216725 0.893930 0.956462 O\n0.716725 0.893930 0.543538 O\n0.093573 0.476984 0.692879 O\n0.783275 0.106070 0.043538 O\n0.216725 0.606070 0.456462 O\n",
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"elements": [
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"H",
"C",
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],
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"density": 1.9231229088231245,
"density_atomic": 0.08958333720142869,
"volume": 848.3720563916203,
"volume_molar": 6.722389395317099,
"formula_full": "Cu4 H24 C16 O32",
"formula_reduced": "CuH6(CO2)4",
"formula_anonymous": "AB4C6D8",
"energy": -489.79432317,
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"updated_at": "2021-11-28T01:36:20.411000Z",
"spacegroup": 61
},
{
"id": "mp-1014324",
"created_at": "2022-09-04T14:43:22.016004Z",
"structure_string": "C6 N2\n1.0\n-1.672693 3.418330 3.778537\n1.672693 -3.418330 3.778537\n1.672693 3.418330 -3.778537\nC N\n6 2\ndirect\n0.250000 0.825077 0.575077 C\n0.750000 0.174923 0.424923 C\n0.099677 0.521337 0.121014 C\n0.900323 0.478663 0.878986 C\n0.599677 0.478663 0.578340 C\n0.400323 0.521337 0.421660 C\n0.750000 0.776939 0.026939 N\n0.250000 0.223061 0.973061 N\n",
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"elements": [
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],
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{
"id": "mp-1197321",
"created_at": "2022-09-04T14:41:12.996948Z",
"structure_string": "K4 Al2 B10 O28\n1.0\n13.421691 0.000000 0.000000\n0.000000 7.010162 0.000000\n0.000000 0.043188 7.034641\nK Al B O\n4 2 10 28\ndirect\n0.631913 0.414672 0.446937 K\n0.131913 0.585328 0.553063 K\n0.918591 0.977351 0.903731 K\n0.418591 0.022649 0.096269 K\n0.779633 0.878636 0.381727 Al\n0.279633 0.121364 0.618273 Al\n0.651315 0.769018 0.084469 B\n0.151315 0.230982 0.915531 B\n0.704104 0.793306 0.752451 B\n0.204104 0.206694 0.247549 B\n0.529099 0.676627 0.818021 B\n0.029099 0.323373 0.181979 B\n0.408988 0.417391 0.731117 B\n0.908988 0.582609 0.268883 B\n0.355916 0.749995 0.704117 B\n0.855916 0.250005 0.295883 B\n0.781599 0.126543 0.339707 O\n0.281599 0.873457 0.660293 O\n0.662343 0.254806 0.933848 O\n0.162343 0.745194 0.066152 O\n0.777715 0.841571 0.629881 O\n0.277715 0.158429 0.370119 O\n0.459872 0.548027 0.221947 O\n0.959872 0.451973 0.778053 O\n0.887593 0.770737 0.286256 O\n0.387593 0.229263 0.713744 O\n0.028499 0.980549 0.518479 O\n0.528499 0.019451 0.481521 O\n0.671424 0.781903 0.271996 O\n0.171424 0.218097 0.728004 O\n0.737656 0.286435 0.837171 O\n0.237656 0.713565 0.162829 O\n0.558514 0.711693 0.021062 O\n0.058514 0.288307 0.978938 O\n0.723224 0.818061 0.947850 O\n0.223224 0.181939 0.052150 O\n0.614904 0.718625 0.694545 O\n0.114904 0.281375 0.305455 O\n0.446675 0.808097 0.773693 O\n0.946675 0.191903 0.226307 O\n0.501064 0.476220 0.792486 O\n0.001064 0.523780 0.207514 O\n0.336099 0.554554 0.684057 O\n0.836099 0.445446 0.315943 O\n",
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{
"id": "mp-1223687",
"created_at": "2022-09-04T14:41:50.439649Z",
"structure_string": "Li3 Ce4 B12 H48 Cl4\n1.0\n5.788387 8.135574 0.000000\n-5.788387 8.135574 0.000000\n0.000000 8.034513 8.263159\nLi Ce B H Cl\n3 4 12 48 4\ndirect\n0.239716 0.760284 0.500000 Li\n0.504860 0.493612 0.245637 Li\n0.506388 0.495140 0.754363 Li\n0.288371 0.000858 0.712786 Ce\n0.997709 0.282477 0.005628 Ce\n0.717523 0.002291 0.994372 Ce\n0.999142 0.711629 0.287214 Ce\n0.482701 0.248168 0.509822 B\n0.484111 0.752764 0.756932 B\n0.243151 0.993870 0.515369 B\n0.243368 0.488762 0.755561 B\n0.753886 0.482350 0.006721 B\n0.000230 0.242336 0.241525 B\n0.511238 0.756632 0.244439 B\n0.517650 0.246114 0.993279 B\n0.757664 0.999770 0.758475 B\n0.751832 0.517299 0.490178 B\n0.247236 0.515889 0.243068 B\n0.006130 0.756849 0.484631 B\n0.527154 0.143497 0.468462 H\n0.528277 0.855513 0.612602 H\n0.388366 0.995744 0.471961 H\n0.141903 0.531142 0.857778 H\n0.857388 0.525962 0.005745 H\n0.999563 0.387731 0.139111 H\n0.468858 0.858097 0.142222 H\n0.474038 0.142612 0.994255 H\n0.612269 0.000437 0.860889 H\n0.856503 0.472846 0.531538 H\n0.144487 0.471723 0.387398 H\n0.004256 0.611634 0.528039 H\n0.579064 0.358758 0.413822 H\n0.581495 0.641990 0.771537 H\n0.228196 0.996107 0.417104 H\n0.353232 0.587770 0.646175 H\n0.643267 0.580362 0.005430 H\n0.000344 0.225475 0.353248 H\n0.412230 0.646768 0.353825 H\n0.419638 0.356733 0.994570 H\n0.774525 0.999656 0.646752 H\n0.641242 0.420936 0.586178 H\n0.358010 0.418505 0.228463 H\n0.003893 0.771804 0.582896 H\n0.469538 0.180034 0.644851 H\n0.346177 0.707871 0.817527 H\n0.176149 0.114341 0.532018 H\n0.344210 0.293227 0.526401 H\n0.181713 0.872407 0.651736 H\n0.469178 0.822779 0.823984 H\n0.174859 0.473501 0.702397 H\n0.708256 0.345366 0.127668 H\n0.120522 0.180171 0.164004 H\n0.297388 0.353714 0.822933 H\n0.879091 0.182013 0.282745 H\n0.822239 0.465448 0.886946 H\n0.526499 0.825141 0.297603 H\n0.654634 0.291744 0.872332 H\n0.819829 0.879478 0.835996 H\n0.646286 0.702612 0.177067 H\n0.817987 0.120909 0.717255 H\n0.534552 0.177761 0.113054 H\n0.819966 0.530462 0.355149 H\n0.292129 0.653823 0.182473 H\n0.885659 0.823851 0.467982 H\n0.706773 0.655790 0.473599 H\n0.127593 0.818287 0.348264 H\n0.177221 0.530822 0.176016 H\n0.786852 0.000251 0.212982 Cl\n0.000414 0.786565 0.999232 Cl\n0.213435 0.999586 0.000768 Cl\n0.999749 0.213148 0.787018 Cl\n",
"nsites": 71,
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"elements": [
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],
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"density": 1.922889184861652,
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"volume": 778.2549011845823,
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"formula_full": "Li3 Ce4 B12 H48 Cl4",
"formula_reduced": "Li3Ce4B12(H12Cl)4",
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"spacegroup": 5
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.755000Z",
"spacegroup": 164
}
]
}