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{
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{
"id": "mp-1226113",
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"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
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"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
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"spacegroup": 5
},
{
"id": "mp-1233131",
"created_at": "2022-09-04T14:47:36.221556Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.719152 0.074749 -0.119903\n0.068202 5.932282 -0.661858\n-0.154592 -0.963451 9.697283\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.052302 0.155390 0.620117 Ca\n0.496849 0.575673 0.655751 La\n0.010922 0.971558 0.249510 La\n0.010427 0.554633 0.462917 Co\n0.479272 0.919917 0.047330 Co\n0.996044 0.395134 0.041743 Sb\n0.521613 0.026013 0.467283 Sb\n0.521225 0.438665 0.258762 Pb\n0.982762 0.854622 0.851757 Pb\n0.552069 0.898069 0.262085 O\n0.079848 0.543061 0.676623 O\n0.473768 0.187824 0.665466 O\n0.974272 0.562728 0.244457 O\n0.267718 0.811000 0.490423 O\n0.628646 0.734943 0.880475 O\n0.765906 0.268130 0.455698 O\n0.266242 0.206038 0.092970 O\n0.258193 0.247065 0.419671 O\n0.771657 0.153201 0.100454 O\n0.768095 0.822434 0.530865 O\n0.169788 0.736403 0.033975 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.06457267395021174,
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"volume_molar": 9.326144313991588,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
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"spacegroup": 1
},
{
"id": "mp-696633",
"created_at": "2022-09-04T14:47:26.249196Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.676526 0.000000 0.000000\n-2.820041 -6.624920 0.000000\n-3.219325 0.358254 -22.184828\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.555876 0.270378 0.132115 Ca\n0.044331 0.758340 0.069434 Ca\n0.163710 0.255332 0.328544 Ca\n0.633626 0.739862 0.266274 Ca\n0.777606 0.238007 0.521962 Ca\n0.231565 0.726232 0.464434 Ca\n0.332589 0.193834 0.740676 Ca\n0.737444 0.861417 0.689836 Ca\n0.991793 0.206352 0.938852 Ca\n0.455309 0.819314 0.865895 Ca\n0.878586 0.551061 0.798193 Ta\n0.532397 0.525820 0.996506 Ti\n0.513190 0.011311 0.005649 Ti\n0.096338 0.500879 0.198608 Ti\n0.098236 0.002669 0.200422 Ti\n0.698411 0.497412 0.394961 Ti\n0.696072 0.999715 0.392298 Ti\n0.317259 0.490311 0.602826 Ti\n0.335499 0.039867 0.588250 Ti\n0.995755 0.682656 0.607970 Al\n0.565053 0.748972 0.127782 Si\n0.019060 0.236371 0.075425 Si\n0.164037 0.747492 0.326009 Si\n0.632127 0.247173 0.269455 Si\n0.761943 0.756028 0.521525 Si\n0.240246 0.258807 0.466358 Si\n0.286580 0.732112 0.724535 Si\n0.838318 0.281345 0.672277 Si\n0.967866 0.771335 0.928744 Si\n0.454629 0.234686 0.879574 Si\n0.228354 0.368392 0.033900 O\n0.448016 0.886028 0.086580 O\n0.533822 0.252903 0.029815 O\n0.646287 0.619567 0.083982 O\n0.829374 0.061706 0.030078 O\n0.770888 0.893948 0.176754 O\n0.943017 0.358498 0.121962 O\n0.086169 0.741356 0.173273 O\n0.796451 0.407561 0.226189 O\n0.148375 0.106968 0.117750 O\n0.048708 0.884943 0.285366 O\n0.398371 0.585315 0.171281 O\n0.113491 0.244588 0.227794 O\n0.242590 0.612133 0.283685 O\n0.427117 0.093631 0.222880 O\n0.372193 0.896269 0.374134 O\n0.554873 0.381491 0.312757 O\n0.693778 0.750561 0.370725 O\n0.396699 0.417080 0.421261 O\n0.749173 0.110198 0.311418 O\n0.628751 0.879893 0.485060 O\n0.003319 0.590219 0.371973 O\n0.711079 0.248658 0.421660 O\n0.836930 0.609142 0.483128 O\n0.031033 0.098515 0.422879 O\n0.989774 0.911353 0.563550 O\n0.171195 0.389803 0.513036 O\n0.262688 0.746718 0.578587 O\n0.968983 0.425379 0.616882 O\n0.378379 0.136714 0.508543 O\n0.086832 0.785762 0.682017 O\n0.664606 0.619584 0.582645 O\n0.303075 0.234132 0.630796 O\n0.384618 0.600403 0.687565 O\n0.641950 0.105312 0.626228 O\n0.483526 0.942054 0.746485 O\n0.752999 0.407493 0.715440 O\n0.820755 0.767420 0.780358 O\n0.613139 0.377421 0.829436 O\n0.982378 0.179114 0.712126 O\n0.830704 0.895395 0.895899 O\n0.183886 0.601348 0.783076 O\n0.050156 0.452421 0.015150 O\n0.026720 0.628418 0.882839 O\n0.269586 0.061203 0.836815 O\n0.185506 0.921063 0.973638 O\n0.372617 0.374751 0.918262 O\n0.470436 0.737306 0.971434 O\n0.602201 0.131739 0.924022 O\n0.813540 0.615008 0.976748 O\n",
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"volume": 981.2671243708972,
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"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
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},
{
"id": "mp-1197502",
"created_at": "2022-09-04T14:47:26.092737Z",
"structure_string": "Cu2 H72 S16 I4 N18 O24\n1.0\n-6.631618 6.631618 8.381002\n6.631618 -6.631618 8.381002\n6.631618 6.631618 -8.381002\nCu H S I N O\n2 72 16 4 18 24\ndirect\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.219982 0.778197 0.569497 H\n0.541300 0.471803 0.941785 H\n0.208700 0.650485 0.430503 H\n0.530018 0.599515 0.058215 H\n0.349515 0.780018 0.558215 H\n0.528197 0.469982 0.069497 H\n0.221803 0.791300 0.441785 H\n0.400485 0.458700 0.930503 H\n0.925721 0.515773 0.497277 H\n0.731505 0.734227 0.909949 H\n0.018495 0.428444 0.502723 H\n0.824279 0.821556 0.090051 H\n0.571556 0.074279 0.590051 H\n0.265773 0.175721 0.997277 H\n0.484227 0.981505 0.409949 H\n0.178444 0.268495 0.002723 H\n0.000553 0.497547 0.410775 H\n0.663228 0.752453 0.003006 H\n0.086772 0.589777 0.589225 H\n0.749447 0.660223 0.996994 H\n0.410223 0.999447 0.496994 H\n0.247547 0.250553 0.910775 H\n0.502453 0.913228 0.503006 H\n0.339777 0.336772 0.089225 H\n0.822357 0.577696 0.752722 H\n0.925026 0.672304 0.744661 H\n0.824974 0.069635 0.247278 H\n0.927643 0.180365 0.255339 H\n0.930365 0.177643 0.755339 H\n0.327696 0.072357 0.252722 H\n0.422304 0.175026 0.244661 H\n0.819635 0.074974 0.747278 H\n0.967061 0.690620 0.902428 H\n0.961807 0.559380 0.776440 H\n0.788193 0.064633 0.097572 H\n0.782939 0.185367 0.223560 H\n0.935367 0.032939 0.723560 H\n0.440620 0.217061 0.402428 H\n0.309380 0.211807 0.276440 H\n0.814633 0.038193 0.597572 H\n0.013475 0.055033 0.482788 H\n0.177755 0.194967 0.458442 H\n0.572245 0.530686 0.517212 H\n0.736525 0.719314 0.541558 H\n0.469314 0.986525 0.041558 H\n0.805033 0.263475 0.982788 H\n0.944967 0.427755 0.958442 H\n0.280686 0.822245 0.017212 H\n0.958340 0.892974 0.386724 H\n0.243749 0.357026 0.565365 H\n0.506251 0.571616 0.613276 H\n0.791660 0.678384 0.434635 H\n0.428384 0.041660 0.934635 H\n0.642974 0.208340 0.886724 H\n0.107026 0.493749 0.065365 H\n0.321616 0.756251 0.113276 H\n0.116995 0.976921 0.487226 H\n0.260305 0.273079 0.640074 H\n0.489695 0.629769 0.512774 H\n0.633005 0.620231 0.359926 H\n0.370231 0.883005 0.859926 H\n0.726921 0.366995 0.987226 H\n0.023079 0.510305 0.140074 H\n0.379769 0.739695 0.012774 H\n0.036774 0.973926 0.564818 H\n0.340892 0.276074 0.562848 H\n0.409108 0.471956 0.435182 H\n0.713226 0.778044 0.437152 H\n0.528044 0.963226 0.937152 H\n0.723926 0.286774 0.064818 H\n0.026074 0.590892 0.062848 H\n0.221956 0.659108 0.935182 H\n0.955282 0.249451 0.551647 S\n0.052196 0.000549 0.205830 S\n0.697804 0.403635 0.448353 S\n0.794718 0.846365 0.794170 S\n0.596365 0.044718 0.294170 S\n0.999451 0.205282 0.051647 S\n0.750549 0.302196 0.705830 S\n0.153635 0.947804 0.948353 S\n0.093449 0.370562 0.766612 S\n0.146050 0.879438 0.222886 S\n0.603950 0.326837 0.233388 S\n0.656551 0.923163 0.777114 S\n0.673163 0.906551 0.277114 S\n0.120562 0.343449 0.266612 S\n0.629438 0.396050 0.722886 S\n0.076837 0.853950 0.733388 S\n0.379257 0.125000 0.754257 I\n0.370743 0.625000 0.245743 I\n0.375000 0.620743 0.745743 I\n0.875000 0.629257 0.254257 I\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.007662 0.507662 0.500000 N\n0.742338 0.742338 0.000000 N\n0.492338 0.992338 0.500000 N\n0.257662 0.257662 0.000000 N\n0.917997 0.625000 0.792997 N\n0.832003 0.125000 0.207003 N\n0.875000 0.082003 0.707003 N\n0.375000 0.167997 0.292997 N\n0.032130 0.976300 0.480929 N\n0.254629 0.273700 0.555830 N\n0.495371 0.551201 0.519071 N\n0.717870 0.698799 0.444170 N\n0.448799 0.967870 0.944170 N\n0.726300 0.282130 0.980929 N\n0.023700 0.504629 0.055830 N\n0.301201 0.745371 0.019071 N\n0.094200 0.501986 0.811864 O\n0.059879 0.748014 0.092214 O\n0.690121 0.282335 0.188136 O\n0.655800 0.967665 0.907786 O\n0.717665 0.905800 0.407786 O\n0.251986 0.344200 0.311864 O\n0.498014 0.309879 0.592214 O\n0.032335 0.940121 0.688136 O\n0.219068 0.365282 0.790977 O\n0.175696 0.884718 0.353787 O\n0.574304 0.428091 0.209023 O\n0.530932 0.821909 0.646213 O\n0.571909 0.780932 0.146213 O\n0.115282 0.469068 0.290977 O\n0.634718 0.425696 0.853787 O\n0.178091 0.824304 0.709023 O\n0.059413 0.324606 0.842177 O\n0.267571 0.925394 0.234807 O\n0.482429 0.217236 0.157823 O\n0.690587 0.032764 0.765193 O\n0.782764 0.940587 0.265193 O\n0.074606 0.309413 0.342177 O\n0.675394 0.517571 0.734807 O\n0.967236 0.732429 0.657823 O\n",
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{
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H\n0.694772 0.399580 0.324921 H\n0.380310 0.684327 0.647000 H\n0.619690 0.315673 0.353000 H\n0.136671 0.761025 0.630179 H\n0.863329 0.238975 0.369821 H\n0.182929 0.788875 0.707135 H\n0.817071 0.211125 0.292865 H\n0.553308 0.950501 0.127899 H\n0.446692 0.049499 0.872101 H\n0.460388 0.902006 0.200886 H\n0.539612 0.097994 0.799114 H\n0.711642 0.759966 0.157581 H\n0.288358 0.240034 0.842419 H\n0.643782 0.821874 0.247536 H\n0.356218 0.178126 0.752464 H\n0.669871 0.890545 0.861511 H\n0.330129 0.109455 0.138489 H\n0.738942 0.951042 0.894591 H\n0.261058 0.048958 0.105409 H\n0.812008 0.705040 0.902521 H\n0.187992 0.294960 0.097479 H\n0.880310 0.786697 0.834341 H\n0.119690 0.213303 0.165659 H\n0.947039 0.157418 0.139622 H\n0.052961 0.842582 0.860378 H\n0.902486 0.066671 0.118937 H\n0.097514 0.933329 0.881063 H\n0.061146 0.008153 0.240474 H\n0.938854 0.991847 0.759526 H\n0.923273 0.015727 0.268613 H\n0.076727 0.984273 0.731387 H\n0.042425 0.189320 0.843424 H\n0.957575 0.810680 0.156576 H\n0.899429 0.269700 0.876909 H\n0.100571 0.730300 0.123091 H\n0.095551 0.313012 0.890366 H\n0.904449 0.686988 0.109634 H\n0.006138 0.386862 0.815667 H\n0.993862 0.613138 0.184333 H\n0.447645 0.403664 0.092825 H\n0.552355 0.596336 0.907175 H\n0.426828 0.485077 0.164017 H\n0.573172 0.514923 0.835983 H\n0.241520 0.437687 0.133368 H\n0.758480 0.562313 0.866632 H\n0.309046 0.383538 0.221579 H\n0.690954 0.616462 0.778421 H\n0.335149 0.543448 0.838394 H\n0.664851 0.456552 0.161606 H\n0.365366 0.402572 0.874940 H\n0.634634 0.597428 0.125060 H\n0.135983 0.591905 0.907689 H\n0.864017 0.408095 0.092311 H\n0.176038 0.499793 0.837315 H\n0.823962 0.500207 0.162685 H\n0.624763 0.039661 0.359766 C\n0.375237 0.960339 0.640234 C\n0.582932 0.103724 0.278701 C\n0.417068 0.896276 0.721299 C\n0.708936 0.930091 0.600466 C\n0.291064 0.069909 0.399534 C\n0.808910 0.949084 0.603733 C\n0.191090 0.050916 0.396267 C\n0.047044 0.441640 0.373755 C\n0.952956 0.558360 0.626245 C\n0.046943 0.371213 0.317990 C\n0.953057 0.628787 0.682010 C\n0.907728 0.304413 0.609680 C\n0.092272 0.695587 0.390320 C\n0.886104 0.209868 0.601115 C\n0.113896 0.790132 0.398885 C\n0.423351 0.620181 0.382449 C\n0.576649 0.379819 0.617551 C\n0.440986 0.591242 0.297599 C\n0.559014 0.408758 0.702401 C\n0.313185 0.672532 0.632772 C\n0.686815 0.327468 0.367228 C\n0.204333 0.773341 0.642840 C\n0.795667 0.226659 0.357160 C\n0.537777 0.876307 0.155326 C\n0.462223 0.123693 0.844674 C\n0.631950 0.788806 0.200331 C\n0.368050 0.211194 0.799669 C\n0.721641 0.878312 0.905896 C\n0.278359 0.121688 0.094104 C\n0.829727 0.776418 0.896126 C\n0.170273 0.223582 0.103874 C\n0.972310 0.070851 0.136478 C\n0.027690 0.929149 0.863522 C\n0.997461 0.998057 0.219817 C\n0.002539 0.001943 0.780183 C\n0.983859 0.242758 0.888484 C\n0.016141 0.757242 0.111516 C\n0.010896 0.340445 0.879317 C\n0.989104 0.659555 0.120683 C\n0.385282 0.474804 0.121692 C\n0.614718 0.525196 0.878308 C\n0.283569 0.454151 0.171812 C\n0.716431 0.545849 0.828188 C\n0.311660 0.485299 0.888903 C\n0.688340 0.514701 0.111097 C\n0.189946 0.508387 0.895755 C\n0.810054 0.491613 0.104245 C\n0.590699 0.076934 0.502667 C\n0.409301 0.923066 0.497333 C\n0.072051 0.331238 0.515925 C\n0.927949 0.668762 0.484075 C\n0.332289 0.569640 0.525634 C\n0.667711 0.430360 0.474366 C\n0.571452 0.839618 0.011131 C\n0.428548 0.160382 0.988869 C\n0.079578 0.086602 0.993035 C\n0.920422 0.913398 0.006965 C\n0.330420 0.582188 0.984961 C\n0.669580 0.417812 0.015039 C\n0.521925 0.161175 0.576759 S\n0.478075 0.838825 0.423241 S\n0.156947 0.255573 0.589447 S\n0.843053 0.744427 0.410553 S\n0.267062 0.492769 0.595783 S\n0.732938 0.507231 0.404217 S\n0.536600 0.799158 0.938678 S\n0.463400 0.200842 0.061322 S\n0.199691 0.040996 0.921129 S\n0.800309 0.959004 0.078871 S\n0.288549 0.704825 0.917970 S\n0.711451 0.295175 0.082030 S\n0.567881 0.107632 0.425026 N\n0.432119 0.892368 0.574974 N\n0.671737 0.976729 0.520329 N\n0.328263 0.023271 0.479671 N\n0.110015 0.378614 0.441529 N\n0.889985 0.621386 0.558471 N\n0.964842 0.345642 0.531822 N\n0.035158 0.654358 0.468178 N\n0.369155 0.556624 0.445474 N\n0.630845 0.443376 0.554526 N\n0.347585 0.646891 0.548728 N\n0.652415 0.353109 0.451272 N\n0.516373 0.840051 0.090452 N\n0.483627 0.159949 0.909548 N\n0.655950 0.871377 0.989518 N\n0.344050 0.128623 0.010482 N\n0.071295 0.035400 0.072493 N\n0.928705 0.964600 0.927507 N\n0.990008 0.176637 0.971423 N\n0.009992 0.823363 0.028577 N\n0.359081 0.573040 0.057680 N\n0.640919 0.426960 0.942320 N\n0.336882 0.491144 0.965548 N\n0.663118 0.508856 0.034452 N\n0.365360 0.354186 0.377382 Cl\n0.634640 0.645814 0.622618 Cl\n0.281792 0.804965 0.140462 Cl\n0.718208 0.195035 0.859538 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 1.314353279709431,
"density_atomic": 0.09087799602902329,
"volume": 2728.9334144295763,
"volume_molar": 6.626621429984808,
"formula_full": "Ag4 H144 C60 S12 N24 Cl4",
"formula_reduced": "AgH36C15S3N6Cl",
"formula_anonymous": "ABC3D6E15F36",
"energy": -1364.40809553,
"energy_per_atom": -5.501645546491936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1355.91609553,
"band_gap": 3.459,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0446255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.861000Z",
"spacegroup": 2
}
]
}