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{
"id": "mp-729906",
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"structure_string": "Pu2 Co2 H48 C8 N12 O26\n1.0\n8.127976 0.031504 -1.567335\n-2.969721 7.826340 -1.782052\n0.040280 -0.035009 14.608605\nPu Co H C N O\n2 2 48 8 12 26\ndirect\n0.640233 0.487776 0.635487 Pu\n0.359767 0.512224 0.364513 Pu\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.305019 0.925027 0.861900 H\n0.694981 0.074973 0.138100 H\n0.281719 0.947146 0.970744 H\n0.718281 0.052854 0.029256 H\n0.152905 0.763504 0.028287 H\n0.847095 0.236496 0.971713 H\n0.213880 0.933969 0.112327 H\n0.786120 0.066031 0.887673 H\n0.863906 0.865482 0.771121 H\n0.136094 0.134518 0.228879 H\n0.040348 0.968644 0.852554 H\n0.959652 0.031356 0.147446 H\n0.909139 0.707642 0.526605 H\n0.090861 0.292358 0.473395 H\n0.803256 0.693754 0.416309 H\n0.196744 0.306246 0.583691 H\n0.010252 0.703073 0.436621 H\n0.989748 0.296927 0.563379 H\n0.676811 0.925360 0.491201 H\n0.323189 0.074640 0.508799 H\n0.781624 0.908600 0.594374 H\n0.218376 0.091400 0.405626 H\n0.789916 0.101818 0.582206 H\n0.210084 0.898182 0.417794 H\n0.746687 0.891118 0.349889 H\n0.253313 0.108882 0.650111 H\n0.850687 0.091613 0.361136 H\n0.149313 0.908387 0.638864 H\n0.929716 0.942472 0.315295 H\n0.070284 0.057528 0.684705 H\n0.217161 0.389097 0.050396 H\n0.782839 0.610903 0.949604 H\n0.169168 0.386325 0.934190 H\n0.830832 0.613675 0.065810 H\n0.235594 0.235672 0.966603 H\n0.764406 0.764328 0.033397 H\n0.486424 0.780774 0.979467 H\n0.513576 0.219226 0.020533 H\n0.470074 0.659676 0.870824 H\n0.529926 0.340324 0.129176 H\n0.296879 0.627006 0.915823 H\n0.703121 0.372994 0.084177 H\n0.575161 0.406004 0.841065 H\n0.424839 0.593996 0.158935 H\n0.482835 0.235081 0.874070 H\n0.517165 0.764919 0.125930 H\n0.359631 0.334594 0.825022 H\n0.640369 0.665406 0.174978 H\n0.980710 0.402089 0.746167 C\n0.019290 0.597911 0.253833 C\n0.939065 0.513760 0.831171 C\n0.060935 0.486240 0.168829 C\n0.406977 0.728203 0.707001 C\n0.593023 0.271797 0.292999 C\n0.368482 0.702165 0.595117 C\n0.631518 0.297835 0.404883 C\n0.923522 0.748107 0.466220 N\n0.076478 0.251893 0.533780 N\n0.788541 0.983393 0.547754 N\n0.211459 0.016607 0.452246 N\n0.870441 0.980765 0.367140 N\n0.129559 0.019235 0.632860 N\n0.253229 0.363198 0.986604 N\n0.746771 0.636802 0.013396 N\n0.431386 0.658411 0.934163 N\n0.568614 0.341589 0.065837 N\n0.477455 0.352010 0.871127 N\n0.522545 0.647990 0.128873 N\n0.468869 0.287990 0.630711 O\n0.531131 0.712010 0.369289 O\n0.808648 0.691922 0.642102 O\n0.191352 0.308078 0.357898 O\n0.869697 0.362408 0.662801 O\n0.130303 0.637592 0.337199 O\n0.791548 0.536696 0.811072 O\n0.208452 0.463304 0.188928 O\n0.111298 0.358058 0.763049 O\n0.888702 0.641942 0.236951 O\n0.048651 0.571493 0.912940 O\n0.951349 0.428507 0.087060 O\n0.509267 0.654960 0.741504 O\n0.490733 0.345040 0.258496 O\n0.420469 0.587156 0.548597 O\n0.579531 0.412844 0.451403 O\n0.335210 0.815094 0.752955 O\n0.664790 0.184906 0.247045 O\n0.292662 0.785180 0.556148 O\n0.707338 0.214820 0.443852 O\n0.280716 0.999631 0.915589 O\n0.719284 0.000369 0.084411 O\n0.256915 0.863778 0.066671 O\n0.743085 0.136222 0.933329 O\n0.927794 0.976041 0.820195 O\n0.072206 0.023959 0.179805 O\n",
"nsites": 98,
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"elements": [
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"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pu",
"density": 2.381384252420824,
"density_atomic": 0.10532248625260432,
"volume": 930.4755659200624,
"volume_molar": 5.717811052766606,
"formula_full": "Pu2 Co2 H48 C8 N12 O26",
"formula_reduced": "PuCoH24C4N6O13",
"formula_anonymous": "ABC4D6E13F24",
"energy": -617.0787185500001,
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"energy_uncorrected": -591.60871855,
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"updated_at": "2021-11-28T01:35:25.326000Z",
"spacegroup": 2
},
{
"id": "mp-1212132",
"created_at": "2022-09-04T14:41:54.963588Z",
"structure_string": "K6 Na2 Mo2 C8 N8 O4\n1.0\n0.000000 -7.770443 0.000000\n-12.484652 0.000000 0.000000\n0.000000 0.000000 -7.965511\nK Na Mo C N O\n6 2 2 8 8 4\ndirect\n0.751256 0.750000 0.750000 K\n0.248744 0.250000 0.250000 K\n0.248744 0.750000 0.250000 K\n0.751256 0.250000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.676548 0.000000 C\n0.000000 0.323452 0.000000 C\n0.000000 0.823452 0.500000 C\n0.000000 0.176548 0.500000 C\n0.779718 0.000000 0.672228 C\n0.220282 0.000000 0.327772 C\n0.220282 0.500000 0.172228 C\n0.779718 0.500000 0.827772 C\n0.677904 0.000000 0.783031 N\n0.322096 0.000000 0.216969 N\n0.322096 0.500000 0.283031 N\n0.677904 0.500000 0.716969 N\n0.000000 0.771362 0.000000 N\n0.000000 0.228638 0.000000 N\n0.000000 0.728638 0.500000 N\n0.000000 0.271362 0.500000 N\n0.858986 0.000000 0.310436 O\n0.141014 0.000000 0.689564 O\n0.141014 0.500000 0.810436 O\n0.858986 0.500000 0.189564 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 1.6000302096306163,
"density_atomic": 0.03882266932048702,
"volume": 772.7443920031734,
"volume_molar": 15.511918333812428,
"formula_full": "K6 Na2 Mo2 C8 N8 O4",
"formula_reduced": "K3NaMoC4(N2O)2",
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"updated_at": "2021-11-28T01:35:33.371000Z",
"spacegroup": 53
},
{
"id": "mp-1207887",
"created_at": "2022-09-04T14:41:52.394326Z",
"structure_string": "Y3 Al6 Si6 B3 H3 O31\n1.0\n5.391360 -8.314951 0.000000\n5.391360 8.314951 0.000000\n-7.432565 0.000000 6.554551\nY Al Si B H O\n3 6 6 3 3 31\ndirect\n0.760856 0.760856 0.957849 Y\n0.957849 0.760856 0.760856 Y\n0.760856 0.957849 0.760856 Y\n0.147562 0.811058 0.575115 Al\n0.575115 0.147562 0.811058 Al\n0.811058 0.147562 0.575115 Al\n0.811058 0.575115 0.147562 Al\n0.147562 0.575115 0.811058 Al\n0.575115 0.811058 0.147562 Al\n0.032343 0.413156 0.221437 Si\n0.221437 0.032343 0.413156 Si\n0.413156 0.032343 0.221437 Si\n0.413156 0.221437 0.032343 Si\n0.032343 0.221437 0.413156 Si\n0.221437 0.413156 0.032343 Si\n0.795191 0.795191 0.445432 B\n0.445432 0.795191 0.795191 B\n0.795191 0.445432 0.795191 B\n0.465343 0.465343 0.900334 H\n0.900334 0.465343 0.465343 H\n0.465343 0.900334 0.465343 H\n0.205081 0.994731 0.804679 O\n0.804679 0.205081 0.994731 O\n0.994731 0.205081 0.804679 O\n0.994731 0.804679 0.205081 O\n0.205081 0.804679 0.994731 O\n0.804679 0.994731 0.205081 O\n0.600287 0.600287 0.027908 O\n0.027908 0.600287 0.600287 O\n0.600287 0.027908 0.600287 O\n0.749439 0.749439 0.541304 O\n0.541304 0.749439 0.749439 O\n0.749439 0.541304 0.749439 O\n0.373055 0.373055 0.093017 O\n0.093017 0.373055 0.373055 O\n0.373055 0.093017 0.373055 O\n0.024172 0.589725 0.312310 O\n0.312310 0.024172 0.589725 O\n0.589725 0.024172 0.312310 O\n0.589725 0.312310 0.024172 O\n0.024172 0.312310 0.589725 O\n0.312310 0.589725 0.024172 O\n0.967349 0.967349 0.967349 O\n0.202089 0.202089 0.484821 O\n0.484821 0.202089 0.202089 O\n0.202089 0.484821 0.202089 O\n0.400319 0.892948 0.742900 O\n0.742900 0.400319 0.892948 O\n0.892948 0.400319 0.742900 O\n0.892948 0.742900 0.400319 O\n0.400319 0.742900 0.892948 O\n0.742900 0.892948 0.400319 O\n",
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"formula_full": "Y3 Al6 Si6 B3 H3 O31",
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},
{
"id": "mp-1202935",
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"structure_string": "Co4 P8 H52 C8 N4 O36\n1.0\n0.000000 -7.281743 0.000000\n-9.042923 0.000000 -0.024733\n-0.124773 0.000000 -15.888805\nCo P H C N O\n4 8 52 8 4 36\ndirect\n0.759154 0.481248 0.625993 Co\n0.259154 0.518752 0.874007 Co\n0.240846 0.518752 0.374007 Co\n0.740846 0.481248 0.125993 Co\n0.609079 0.692908 0.465872 P\n0.109079 0.307092 0.034128 P\n0.390921 0.307092 0.534128 P\n0.890921 0.692908 0.965872 P\n0.072150 0.704724 0.714992 P\n0.572150 0.295276 0.785008 P\n0.927850 0.295276 0.285008 P\n0.427850 0.704724 0.214992 P\n0.276270 0.634025 0.557788 H\n0.776270 0.365975 0.942212 H\n0.723730 0.365975 0.442212 H\n0.223730 0.634025 0.057788 H\n0.423423 0.672396 0.637330 H\n0.923423 0.327604 0.862670 H\n0.576577 0.327604 0.362670 H\n0.076577 0.672396 0.137330 H\n0.641093 0.807513 0.342830 H\n0.141093 0.192487 0.157170 H\n0.358907 0.192487 0.657170 H\n0.858907 0.807513 0.842830 H\n0.029889 0.349651 0.531329 H\n0.529889 0.650349 0.968671 H\n0.970111 0.650349 0.468671 H\n0.470111 0.349651 0.031329 H\n0.910800 0.226940 0.579359 H\n0.410800 0.773060 0.920641 H\n0.089200 0.773060 0.420641 H\n0.589200 0.226940 0.079359 H\n0.570706 0.577745 0.752204 H\n0.070706 0.422255 0.747796 H\n0.429294 0.422255 0.247796 H\n0.929294 0.577745 0.252204 H\n0.711705 0.707484 0.722001 H\n0.211705 0.292516 0.777999 H\n0.288295 0.292516 0.277999 H\n0.788295 0.707484 0.222001 H\n0.272287 0.864610 0.826976 H\n0.772287 0.135390 0.673024 H\n0.727713 0.135390 0.173024 H\n0.227713 0.864610 0.326976 H\n0.349252 0.026993 0.833944 H\n0.849252 0.973007 0.666056 H\n0.650748 0.973007 0.166056 H\n0.150748 0.026993 0.333944 H\n0.365453 0.869032 0.489546 H\n0.865453 0.130967 0.010454 H\n0.634547 0.130967 0.510454 H\n0.134547 0.869032 0.989546 H\n0.537219 0.882791 0.569750 H\n0.037219 0.117209 0.930250 H\n0.462781 0.117209 0.430250 H\n0.962781 0.882791 0.069750 H\n0.252509 0.906661 0.658090 H\n0.752509 0.093339 0.841910 H\n0.747491 0.093339 0.341910 H\n0.247491 0.906661 0.158090 H\n0.092949 0.844269 0.581377 H\n0.592949 0.155731 0.918623 H\n0.907051 0.155731 0.418623 H\n0.407051 0.844269 0.081377 H\n0.456024 0.805826 0.531846 C\n0.956024 0.194174 0.968154 C\n0.543976 0.194174 0.468154 C\n0.043976 0.805826 0.031846 C\n0.189087 0.808510 0.630605 C\n0.689087 0.191490 0.869395 C\n0.810913 0.191490 0.369395 C\n0.310913 0.808510 0.130605 C\n0.337212 0.718484 0.590765 N\n0.837212 0.281516 0.909235 N\n0.662788 0.281516 0.409235 N\n0.162788 0.718484 0.090765 N\n0.689642 0.814387 0.402867 O\n0.189642 0.185613 0.097133 O\n0.310358 0.185613 0.597133 O\n0.810358 0.814387 0.902867 O\n0.499074 0.578560 0.419229 O\n0.999074 0.421440 0.080771 O\n0.500926 0.421440 0.580771 O\n0.000926 0.578560 0.919229 O\n0.768915 0.633871 0.519268 O\n0.268915 0.366129 0.980732 O\n0.231085 0.366129 0.480732 O\n0.731085 0.633871 0.019268 O\n0.908859 0.802692 0.741849 O\n0.408859 0.197308 0.758151 O\n0.091141 0.197308 0.258151 O\n0.591141 0.802692 0.241849 O\n0.010947 0.554570 0.678488 O\n0.510947 0.445430 0.821512 O\n0.989053 0.445430 0.321512 O\n0.489053 0.554570 0.178488 O\n0.222686 0.687124 0.782164 O\n0.722686 0.312876 0.717836 O\n0.777314 0.312876 0.217836 O\n0.277314 0.687124 0.282164 O\n0.903678 0.326288 0.552934 O\n0.403678 0.673712 0.947066 O\n0.096322 0.673712 0.447066 O\n0.596322 0.326288 0.052934 O\n0.614794 0.637082 0.702179 O\n0.114794 0.362918 0.797821 O\n0.385206 0.362918 0.297821 O\n0.885206 0.637082 0.202179 O\n0.306814 0.941738 0.867927 O\n0.806814 0.058262 0.632073 O\n0.693186 0.058262 0.132073 O\n0.193186 0.941738 0.367927 O\n",
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"formula_full": "Co4 P8 H52 C8 N4 O36",
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{
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},
{
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},
{
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"id": "mp-744690",
"created_at": "2022-09-04T14:44:49.222396Z",
"structure_string": "Na3 Li9 Ti6 Fe6 P18 O72\n1.0\n8.501383 0.000000 0.000000\n-4.248488 7.883648 0.000000\n-0.014919 -1.018333 20.986354\nNa Li Ti Fe P O\n3 9 6 6 18 72\ndirect\n0.345857 0.688504 0.663000 Na\n0.334496 0.668360 0.163937 Na\n0.675771 0.351181 0.333681 Na\n0.127756 0.621670 0.782516 Li\n0.582910 0.537397 0.696350 Li\n0.761772 0.766944 0.912979 Li\n0.460427 0.290670 0.449596 Li\n0.913481 0.202047 0.367433 Li\n0.080000 0.418617 0.572642 Li\n0.812663 0.967990 0.105847 Li\n0.234612 0.889675 0.025059 Li\n0.416601 0.086371 0.241442 Li\n0.189719 0.382054 0.952161 Ti\n0.473865 0.953883 0.881405 Ti\n0.529843 0.057208 0.614964 Ti\n0.860411 0.722893 0.287399 Ti\n0.131815 0.268396 0.716441 Ti\n0.142267 0.281365 0.214781 Ti\n0.810174 0.618119 0.547294 Fe\n0.866318 0.734378 0.783607 Fe\n0.208650 0.411505 0.449921 Fe\n0.471786 0.941438 0.382286 Fe\n0.536478 0.075725 0.114088 Fe\n0.807457 0.615415 0.047989 Fe\n0.904220 0.094891 0.847717 P\n0.288597 0.996619 0.748081 P\n0.473272 0.242710 0.987277 P\n0.863919 0.431396 0.676177 P\n0.052026 0.671464 0.917775 P\n0.239896 0.766358 0.512621 P\n0.426582 0.575900 0.821325 P\n0.622529 0.668442 0.416213 P\n0.804430 0.900140 0.653716 P\n0.196510 0.100139 0.344335 P\n0.385980 0.341767 0.585386 P\n0.576385 0.434681 0.180713 P\n0.759296 0.245001 0.485214 P\n0.958030 0.336996 0.081841 P\n0.138320 0.574024 0.320266 P\n0.522504 0.762318 0.010169 P\n0.717020 0.003334 0.249247 P\n0.094266 0.905463 0.155234 P\n0.384684 0.728500 0.824466 O\n0.572076 0.846910 0.944509 O\n0.239414 0.832805 0.927708 O\n0.987190 0.190203 0.910898 O\n0.704874 0.050084 0.843364 O\n0.004391 0.210823 0.792409 O\n0.409746 0.975855 0.698636 O\n0.373479 0.026842 0.815817 O\n0.526835 0.141181 0.937369 O\n0.719208 0.245443 0.664735 O\n0.038899 0.442841 0.707237 O\n0.068861 0.515858 0.936148 O\n0.262704 0.152462 0.733605 O\n0.303958 0.243489 0.963145 O\n0.712301 0.392434 0.489846 O\n0.628083 0.420756 0.997628 O\n0.922480 0.514022 0.611180 O\n0.793902 0.522114 0.723289 O\n0.980395 0.645376 0.848268 O\n0.567978 0.501973 0.599757 O\n0.325511 0.855143 0.578532 O\n0.924626 0.703384 0.962341 O\n0.042646 0.718147 0.507890 O\n0.320107 0.451896 0.872188 O\n0.341896 0.885209 0.460071 O\n0.627313 0.629886 0.829988 O\n0.743280 0.640177 0.366176 O\n0.362289 0.491088 0.752361 O\n0.109095 0.829871 0.745055 O\n0.700222 0.693833 0.483426 O\n0.877153 0.821736 0.604616 O\n0.749412 0.799941 0.715741 O\n0.052082 0.913846 0.332940 O\n0.922048 0.931121 0.844026 O\n0.375042 0.117634 0.371219 O\n0.401762 0.182985 0.601439 O\n0.605076 0.822783 0.397762 O\n0.635757 0.906702 0.630491 O\n0.065097 0.065591 0.160518 O\n0.952656 0.087733 0.669877 O\n0.245683 0.182590 0.277704 O\n0.124618 0.188788 0.391249 O\n0.314598 0.317368 0.515992 O\n0.904777 0.163575 0.259158 O\n0.658338 0.518511 0.246452 O\n0.248464 0.364306 0.629812 O\n0.376274 0.396550 0.179275 O\n0.654954 0.119022 0.537069 O\n0.668389 0.550958 0.126896 O\n0.959625 0.297572 0.493674 O\n0.076385 0.309878 0.033023 O\n0.697572 0.161845 0.416602 O\n0.442831 0.496998 0.409320 O\n0.049276 0.362347 0.149352 O\n0.194453 0.481179 0.267212 O\n0.087677 0.468084 0.380479 O\n0.380897 0.575867 0.000509 O\n0.259874 0.600612 0.511778 O\n0.698922 0.778660 0.038758 O\n0.731526 0.846797 0.269023 O\n0.941198 0.495507 0.071141 O\n0.963366 0.569655 0.297470 O\n0.288411 0.755251 0.328200 O\n0.447231 0.849352 0.058433 O\n0.641600 0.966794 0.179475 O\n0.589925 0.040093 0.292576 O\n0.988975 0.784766 0.207279 O\n0.293833 0.947298 0.163805 O\n0.028854 0.826606 0.087329 O\n0.778068 0.169123 0.080408 O\n0.418721 0.138038 0.048483 O\n0.580579 0.262550 0.177935 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9079977029022204,
"density_atomic": 0.08104963245229087,
"volume": 1406.5455517901955,
"volume_molar": 7.43018885809862,
"formula_full": "Na3 Li9 Ti6 Fe6 P18 O72",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -864.37584651,
"energy_per_atom": -7.582244267631578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.37584651,
"band_gap": 2.2378,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.117928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.178000Z",
"spacegroup": 1
}
]
}