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{
"id": "mp-1183195",
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"structure_string": "Al3 Ge1\n1.0\n-2.048251 2.048251 4.090118\n2.048251 -2.048251 4.090118\n2.048251 2.048251 -4.090118\nAl Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1228473",
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},
{
"id": "mp-1228562",
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"structure_string": "Al9 Ge3 W6\n1.0\n-4.858116 0.000000 0.000000\n2.426238 4.217232 0.000000\n-0.006424 -0.043254 -13.459967\nAl Ge W\n9 3 6\ndirect\n0.860928 0.149013 0.752474 Al\n0.302249 0.151590 0.416639 Al\n0.297341 0.152704 0.914527 Al\n0.175939 0.353521 0.081542 Al\n0.174265 0.350007 0.583101 Al\n0.174191 0.825271 0.251647 Al\n0.187974 0.815131 0.751482 Al\n0.635152 0.816175 0.416752 Al\n0.630371 0.820101 0.915480 Al\n0.850585 0.703578 0.081815 Ge\n0.854654 0.700493 0.582561 Ge\n0.850197 0.155088 0.251954 Ge\n0.517546 0.041359 0.086555 W\n0.522194 0.041756 0.584977 W\n0.515390 0.482842 0.246267 W\n0.525806 0.476263 0.746580 W\n0.966539 0.483256 0.416714 W\n0.958678 0.481851 0.918936 W\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Al-Ge-W",
"density": 9.416493884959571,
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"volume": 275.76514225364116,
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"formula_full": "Al9 Ge3 W6",
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"spacegroup": 1
},
{
"id": "mp-1183138",
"created_at": "2022-09-04T14:41:03.594168Z",
"structure_string": "Al3 H1\n1.0\n0.000000 3.084775 3.084775\n3.084775 0.000000 3.084775\n3.084775 3.084775 0.000000\nAl H\n3 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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"density": 2.3179876952977247,
"density_atomic": 0.0681333146945243,
"volume": 58.70843093329598,
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"formula_full": "Al3 H1",
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"spacegroup": 225
},
{
"id": "mp-1263648",
"created_at": "2022-09-04T14:48:18.962801Z",
"structure_string": "Al3 H36 C12 N3 F4\n1.0\n6.074714 -0.000195 -0.015334\n-0.032938 12.809011 12.873857\n-0.021682 0.001194 8.581381\nAl H C N F\n3 36 12 3 4\ndirect\n0.987486 0.998001 0.012944 Al\n0.988079 0.335411 0.007057 Al\n0.015828 0.666525 0.000880 Al\n0.255032 0.070410 0.253731 H\n0.254354 0.403628 0.252430 H\n0.254737 0.262957 0.465025 H\n0.253008 0.596449 0.462389 H\n0.255555 0.070024 0.534979 H\n0.252957 0.736939 0.251624 H\n0.255550 0.263230 0.745208 H\n0.254543 0.929754 0.463098 H\n0.254723 0.403980 0.535826 H\n0.253504 0.596735 0.745934 H\n0.253470 0.736509 0.536349 H\n0.254719 0.929291 0.747867 H\n0.465304 0.000451 0.253309 H\n0.463739 0.999443 0.747108 H\n0.464915 0.332949 0.254569 H\n0.463749 0.333815 0.745579 H\n0.464155 0.666703 0.253449 H\n0.464907 0.666617 0.745842 H\n0.536227 0.164008 0.254600 H\n0.536200 0.169284 0.746697 H\n0.537713 0.499253 0.250605 H\n0.537408 0.501959 0.746389 H\n0.537539 0.831505 0.251972 H\n0.537835 0.834050 0.748513 H\n0.748103 0.094196 0.463179 H\n0.746308 0.093481 0.254347 H\n0.746224 0.239871 0.534723 H\n0.748080 0.239095 0.745766 H\n0.745349 0.428045 0.251922 H\n0.747709 0.428866 0.461026 H\n0.744730 0.573001 0.746246 H\n0.745744 0.760168 0.254838 H\n0.744875 0.760394 0.465064 H\n0.745760 0.573200 0.535385 H\n0.745465 0.905298 0.536141 H\n0.747768 0.904499 0.747738 H\n0.357643 0.000107 0.356351 C\n0.357868 0.999549 0.643062 C\n0.357399 0.333288 0.356684 C\n0.357883 0.333706 0.641810 C\n0.357704 0.666645 0.642796 C\n0.356913 0.666694 0.355823 C\n0.643623 0.095220 0.357011 C\n0.643581 0.238081 0.642655 C\n0.643502 0.429789 0.354662 C\n0.643222 0.571370 0.642847 C\n0.643262 0.762038 0.356750 C\n0.643581 0.903540 0.644161 C\n0.501008 0.333985 0.498775 N\n0.501108 0.999322 0.500789 N\n0.499025 0.666700 0.499555 N\n0.160700 0.225685 0.160101 F\n0.160710 0.107562 0.837380 F\n0.831817 0.666772 0.841991 F\n0.830106 0.666619 0.156449 F\n",
"nsites": 58,
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"elements": [
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"N",
"F"
],
"chemical_system": "Al-C-F-H-N",
"density": 0.9435825723465965,
"density_atomic": 0.08687461282524378,
"volume": 667.6288746940639,
"volume_molar": 6.931991480772509,
"formula_full": "Al3 H36 C12 N3 F4",
"formula_reduced": "Al3H36C12N3F4",
"formula_anonymous": "A3B3C4D12E36",
"energy": -294.74376298,
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"updated_at": "2021-11-28T01:38:49.870000Z",
"spacegroup": 8
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{
"id": "mp-686547",
"created_at": "2022-09-04T14:45:59.821665Z",
"structure_string": "Al3 H36 C12 N3 F4\n1.0\n4.313726 -12.933639 0.000000\n4.313726 12.933639 0.000000\n0.000000 0.000000 6.101590\nAl H C N F\n3 36 12 3 4\ndirect\n0.334802 0.665198 0.004394 Al\n0.665198 0.334802 0.004394 Al\n0.000000 0.000000 0.988084 Al\n0.657674 0.060580 0.745155 H\n0.990558 0.726817 0.745221 H\n0.060580 0.657674 0.745155 H\n0.393617 0.324189 0.745658 H\n0.939420 0.342326 0.745155 H\n0.324189 0.393617 0.745658 H\n0.342326 0.939420 0.745155 H\n0.726817 0.990558 0.745221 H\n0.273183 0.009442 0.745221 H\n0.675811 0.606383 0.745658 H\n0.606383 0.675811 0.745658 H\n0.009442 0.273183 0.745221 H\n0.587825 0.921050 0.536736 H\n0.078950 0.412175 0.536736 H\n0.921050 0.587825 0.536736 H\n0.412175 0.078950 0.536736 H\n0.254689 0.254689 0.536650 H\n0.745311 0.745311 0.536650 H\n0.751555 0.248445 0.463481 H\n0.248445 0.751555 0.463481 H\n0.084807 0.915193 0.463013 H\n0.581800 0.418200 0.463111 H\n0.418200 0.581800 0.463111 H\n0.915193 0.084807 0.463013 H\n0.890656 0.317978 0.254259 H\n0.682022 0.109344 0.254259 H\n0.109344 0.682022 0.254259 H\n0.317978 0.890656 0.254259 H\n0.015154 0.775900 0.254584 H\n0.224100 0.984846 0.254584 H\n0.651448 0.557511 0.254931 H\n0.348552 0.442489 0.254931 H\n0.557511 0.651448 0.254931 H\n0.442489 0.348552 0.254931 H\n0.775900 0.015154 0.254584 H\n0.984846 0.224100 0.254584 H\n0.691092 0.024487 0.642542 C\n0.975513 0.308908 0.642542 C\n0.024487 0.691092 0.642542 C\n0.308908 0.975513 0.642542 C\n0.642439 0.642439 0.641829 C\n0.357561 0.357561 0.641829 C\n0.785810 0.214190 0.357901 C\n0.214190 0.785810 0.357901 C\n0.119202 0.880798 0.357981 C\n0.547402 0.452598 0.357278 C\n0.452598 0.547402 0.357278 C\n0.880798 0.119202 0.357981 C\n0.166657 0.833343 0.499521 N\n0.833343 0.166657 0.499521 N\n0.500000 0.500000 0.499940 N\n0.720700 0.279300 0.838463 F\n0.279300 0.720700 0.838463 F\n0.838781 0.838781 0.164189 F\n0.161219 0.161219 0.164189 F\n",
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"formula_full": "Al3 H36 C12 N3 F4",
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"spacegroup": 35
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{
"id": "mp-2294",
"created_at": "2022-09-04T14:45:37.830092Z",
"structure_string": "Al6 Ir2\n1.0\n2.150115 -3.724108 0.000000\n2.150115 3.724108 0.000000\n0.000000 0.000000 7.795701\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.333333 0.666667 0.579087 Al\n0.666667 0.333333 0.079087 Al\n0.666667 0.333333 0.420913 Al\n0.333333 0.666667 0.920913 Al\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n",
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{
"id": "mp-1200220",
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"structure_string": "Al24 Ir8\n1.0\n7.808594 0.000000 0.000000\n0.000000 7.808594 0.000000\n0.000000 0.000000 7.808594\nAl Ir\n24 8\ndirect\n0.799582 0.336576 0.500000 Al\n0.663424 0.500000 0.799582 Al\n0.500000 0.200418 0.663424 Al\n0.200418 0.663424 0.500000 Al\n0.336576 0.500000 0.200418 Al\n0.500000 0.799582 0.336576 Al\n0.799582 0.663424 0.500000 Al\n0.663424 0.500000 0.200418 Al\n0.200418 0.336576 0.500000 Al\n0.336576 0.500000 0.799582 Al\n0.500000 0.799582 0.663424 Al\n0.500000 0.200418 0.336576 Al\n0.299582 0.000000 0.836576 Al\n0.163424 0.299582 0.000000 Al\n0.000000 0.163424 0.700418 Al\n0.700418 0.000000 0.163424 Al\n0.836576 0.700418 0.000000 Al\n0.000000 0.836576 0.299582 Al\n0.299582 0.000000 0.163424 Al\n0.163424 0.700418 0.000000 Al\n0.700418 0.000000 0.836576 Al\n0.836576 0.299582 0.000000 Al\n0.000000 0.163424 0.299582 Al\n0.000000 0.836576 0.700418 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.750000 Ir\n0.500000 0.250000 0.000000 Ir\n0.750000 0.000000 0.500000 Ir\n0.000000 0.500000 0.250000 Ir\n0.500000 0.750000 0.000000 Ir\n0.250000 0.000000 0.500000 Ir\n",
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{
"id": "mp-571247",
"created_at": "2022-09-04T14:41:53.798164Z",
"structure_string": "Al12 Mo4\n1.0\n1.802484 8.224209 0.000000\n-1.802484 8.224209 0.000000\n0.000000 1.727727 8.217591\nAl Mo\n12 4\ndirect\n0.434503 0.434503 0.920742 Al\n0.934506 0.934506 0.178537 Al\n0.439535 0.439535 0.415602 Al\n0.312437 0.312437 0.723196 Al\n0.811145 0.811145 0.981217 Al\n0.812254 0.812254 0.471413 Al\n0.188855 0.188855 0.018783 Al\n0.687563 0.687563 0.276804 Al\n0.187746 0.187746 0.528587 Al\n0.065494 0.065494 0.821463 Al\n0.565497 0.565497 0.079258 Al\n0.560465 0.560465 0.584398 Al\n0.926756 0.926756 0.679479 Mo\n0.304862 0.304862 0.229050 Mo\n0.695138 0.695138 0.770950 Mo\n0.073244 0.073244 0.320521 Mo\n",
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{
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{
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}