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{
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{
"id": "mp-1221844",
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"structure_string": "Na4 Ca2 Pb6 C10 O30\n1.0\n9.285580 5.330045 0.000000\n-9.285580 5.330045 0.000000\n0.000000 0.111226 6.718069\nNa Ca Pb C O\n4 2 6 10 30\ndirect\n0.477098 0.523962 0.181793 Na\n0.476209 0.951119 0.180723 Na\n0.523962 0.477098 0.681793 Na\n0.951119 0.476209 0.680723 Na\n0.045933 0.523079 0.174807 Ca\n0.523079 0.045933 0.674807 Ca\n0.151526 0.841678 0.498176 Pb\n0.163387 0.316064 0.505981 Pb\n0.682861 0.832561 0.496594 Pb\n0.841678 0.151526 0.998176 Pb\n0.832561 0.682861 0.996594 Pb\n0.316064 0.163387 0.005981 Pb\n0.668442 0.332637 0.997179 C\n0.332637 0.668442 0.497179 C\n0.000177 0.000719 0.653405 C\n0.000719 0.000177 0.153405 C\n0.205855 0.795310 0.949715 C\n0.203497 0.409285 0.951575 C\n0.590445 0.796817 0.949648 C\n0.795310 0.205855 0.449715 C\n0.796817 0.590445 0.449648 C\n0.409285 0.203497 0.451575 C\n0.085762 0.388551 0.863364 O\n0.618253 0.706890 0.854097 O\n0.299303 0.913594 0.854856 O\n0.088277 0.699899 0.861131 O\n0.613072 0.915122 0.854021 O\n0.293343 0.381391 0.857232 O\n0.915122 0.613072 0.354021 O\n0.381391 0.293343 0.357232 O\n0.699899 0.088277 0.361131 O\n0.913594 0.299303 0.354856 O\n0.388551 0.085762 0.363364 O\n0.706890 0.618253 0.354097 O\n0.598498 0.402390 0.001266 O\n0.597829 0.191355 0.985769 O\n0.809497 0.402823 0.005312 O\n0.402390 0.598498 0.501266 O\n0.402823 0.809497 0.505312 O\n0.191355 0.597829 0.485769 O\n0.070569 0.930243 0.152867 O\n0.070860 0.140907 0.149545 O\n0.859773 0.929828 0.148394 O\n0.930243 0.070569 0.652867 O\n0.929828 0.859773 0.648394 O\n0.140907 0.070860 0.649545 O\n0.228944 0.771089 0.129535 O\n0.228718 0.458347 0.129632 O\n0.543928 0.772284 0.128183 O\n0.771089 0.228944 0.629535 O\n0.772284 0.543928 0.628183 O\n0.458347 0.228718 0.629632 O\n",
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"spacegroup": 9
},
{
"id": "mp-1043595",
"created_at": "2022-09-04T14:47:44.446609Z",
"structure_string": "Mn4 Ni4 P8 O36\n1.0\n6.232563 -0.005463 0.010313\n-0.006785 7.743964 -0.003355\n0.022609 -0.006226 13.869665\nMn Ni P O\n4 4 8 36\ndirect\n0.749716 0.352458 0.880128 Mn\n0.250289 0.647675 0.119846 Mn\n0.249502 0.853882 0.620218 Mn\n0.750493 0.146254 0.379869 Mn\n0.499830 0.000250 0.000205 Ni\n0.500172 0.499688 0.500004 Ni\n0.999876 0.499680 0.500012 Ni\n0.999919 0.000193 0.000149 Ni\n0.249290 0.349811 0.937954 P\n0.750680 0.650581 0.061873 P\n0.749798 0.849410 0.561699 P\n0.250216 0.150306 0.437995 P\n0.749754 0.390979 0.691595 P\n0.250368 0.608898 0.308490 P\n0.249554 0.892735 0.808819 P\n0.750402 0.107241 0.191513 P\n0.045958 0.601135 0.370152 O\n0.545930 0.398454 0.630330 O\n0.955196 0.099242 0.130077 O\n0.453476 0.899782 0.870068 O\n0.954122 0.398452 0.629973 O\n0.454246 0.601248 0.369792 O\n0.044973 0.900196 0.870483 O\n0.546440 0.100750 0.130343 O\n0.249919 0.336044 0.481231 O\n0.750138 0.663521 0.518713 O\n0.751023 0.836221 0.018593 O\n0.248678 0.164231 0.981379 O\n0.748923 0.148598 0.952569 O\n0.250919 0.851820 0.047660 O\n0.249930 0.649234 0.548274 O\n0.750068 0.350547 0.451675 O\n0.750077 0.225904 0.757975 O\n0.249905 0.774063 0.242162 O\n0.248019 0.727544 0.742367 O\n0.752113 0.272475 0.257876 O\n0.446727 0.134110 0.370626 O\n0.945536 0.866941 0.628852 O\n0.553707 0.635145 0.129171 O\n0.053758 0.365771 0.870596 O\n0.553339 0.866446 0.629007 O\n0.054398 0.133691 0.370789 O\n0.446280 0.365102 0.870707 O\n0.946321 0.634531 0.129182 O\n0.750060 0.966258 0.272804 O\n0.249845 0.033661 0.727509 O\n0.250301 0.467732 0.226951 O\n0.749839 0.532056 0.772964 O\n0.749886 0.985832 0.483191 O\n0.250070 0.012705 0.515839 O\n0.249782 0.487442 0.015976 O\n0.750235 0.513074 0.983778 O\n",
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],
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"formula_full": "Mn4 Ni4 P8 O36",
"formula_reduced": "MnNiP2O9",
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"energy": -382.0468017,
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},
{
"id": "mp-505404",
"created_at": "2022-09-04T14:47:58.865568Z",
"structure_string": "Mn2 Cu3 H24 O12 F12\n1.0\n7.539266 0.000000 0.000000\n0.497188 7.638175 0.000000\n0.287944 0.007682 8.256456\nMn Cu H O F\n2 3 24 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.014414 0.213512 0.760029 H\n0.985586 0.786488 0.239971 H\n0.208414 0.112413 0.780286 H\n0.791586 0.887587 0.219714 H\n0.020891 0.226007 0.227796 H\n0.979109 0.773993 0.772204 H\n0.147350 0.271918 0.075840 H\n0.852650 0.728082 0.924160 H\n0.819374 0.119495 0.482895 H\n0.180626 0.880505 0.517105 H\n0.835062 0.930330 0.560985 H\n0.164938 0.069670 0.439015 H\n0.447695 0.240804 0.298144 H\n0.552305 0.759196 0.701856 H\n0.390207 0.322875 0.473382 H\n0.609793 0.677125 0.526618 H\n0.739819 0.503681 0.209916 H\n0.260181 0.496319 0.790084 H\n0.830331 0.384280 0.070382 H\n0.169669 0.615720 0.929618 H\n0.528725 0.284662 0.774176 H\n0.471275 0.715338 0.225824 H\n0.702336 0.399658 0.754600 H\n0.297664 0.600342 0.245400 H\n0.075751 0.099614 0.788412 O\n0.924249 0.900386 0.211588 O\n0.027475 0.233921 0.103735 O\n0.972525 0.766079 0.896265 O\n0.752092 0.035803 0.548308 O\n0.247908 0.964197 0.451692 O\n0.478175 0.241468 0.415078 O\n0.521825 0.758532 0.584922 O\n0.744980 0.486700 0.090683 O\n0.255020 0.513300 0.909317 O\n0.573276 0.404681 0.786243 O\n0.426724 0.595319 0.213757 O\n0.717418 0.098496 0.970251 F\n0.282582 0.901504 0.029749 F\n0.416212 0.112398 0.776212 F\n0.583788 0.887602 0.223788 F\n0.403627 0.216167 0.108367 F\n0.596373 0.783833 0.891633 F\n0.908464 0.412006 0.701536 F\n0.091536 0.587994 0.298464 F\n0.007539 0.234330 0.407826 F\n0.992461 0.765670 0.592174 F\n0.230401 0.453774 0.578052 F\n0.769599 0.546226 0.421948 F\n",
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],
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"density": 2.600790965235196,
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"volume": 475.45819962704905,
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"formula_full": "Mn2 Cu3 H24 O12 F12",
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},
{
"id": "mp-1173598",
"created_at": "2022-09-04T14:40:14.171360Z",
"structure_string": "Sr15 La2 Cl36\n1.0\n4.326368 0.000111 2.497989\n1.442227 4.078902 2.497989\n-0.174175 -0.123160 85.232705\nSr La Cl\n15 2 36\ndirect\n0.992757 0.992757 0.001270 Sr\n0.997564 0.997564 0.059251 Sr\n0.000827 0.000827 0.117504 Sr\n0.001032 0.001032 0.176292 Sr\n0.000803 0.000803 0.235151 Sr\n0.000741 0.000741 0.352813 Sr\n0.000764 0.000764 0.293982 Sr\n0.000731 0.000731 0.411634 Sr\n0.000819 0.000819 0.470442 Sr\n0.001056 0.001056 0.529228 Sr\n0.001208 0.001208 0.588025 Sr\n0.000322 0.000322 0.705823 Sr\n0.000622 0.000622 0.646950 Sr\n0.002221 0.002221 0.764317 Sr\n0.996060 0.996060 0.883037 Sr\n0.975861 0.975861 0.827824 La\n0.976000 0.976000 0.945380 La\n0.237979 0.237979 0.016824 Cl\n0.247530 0.247530 0.073965 Cl\n0.249399 0.249399 0.132458 Cl\n0.746659 0.746659 0.044704 Cl\n0.249635 0.249635 0.191240 Cl\n0.748227 0.748227 0.103254 Cl\n0.749845 0.749845 0.161795 Cl\n0.249498 0.249498 0.250087 Cl\n0.749897 0.749897 0.220611 Cl\n0.249405 0.249405 0.308930 Cl\n0.749800 0.749800 0.279446 Cl\n0.249401 0.249401 0.367755 Cl\n0.249439 0.249439 0.426568 Cl\n0.749720 0.749720 0.338287 Cl\n0.249587 0.249587 0.485369 Cl\n0.749718 0.749718 0.397113 Cl\n0.249691 0.249691 0.544175 Cl\n0.749810 0.749810 0.455916 Cl\n0.749947 0.749947 0.514716 Cl\n0.249459 0.249459 0.603036 Cl\n0.749983 0.749983 0.573538 Cl\n0.248961 0.248961 0.661948 Cl\n0.749513 0.749513 0.632440 Cl\n0.250480 0.250480 0.720502 Cl\n0.241097 0.241097 0.780990 Cl\n0.749193 0.749193 0.691317 Cl\n0.750468 0.750468 0.749921 Cl\n0.285907 0.285907 0.831919 Cl\n0.517175 0.517175 0.849909 Cl\n0.765069 0.765069 0.806177 Cl\n0.229791 0.229791 0.900612 Cl\n0.736549 0.736549 0.870016 Cl\n0.285324 0.285324 0.949633 Cl\n0.518198 0.518198 0.967374 Cl\n0.764098 0.764098 0.923976 Cl\n0.734159 0.734159 0.988084 Cl\n",
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],
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},
{
"id": "mp-1229285",
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"structure_string": "Al4 Fe2 Cu1 P4 H16 O26\n1.0\n7.612845 0.000000 0.000000\n-3.190250 7.000501 0.000000\n-3.427923 -2.017878 9.048285\nAl Fe Cu P H O\n4 2 1 4 16 26\ndirect\n0.057180 0.271860 0.255268 Al\n0.942820 0.728140 0.744732 Al\n0.551650 0.761250 0.723288 Al\n0.448350 0.238750 0.276712 Al\n0.261201 0.250973 0.750921 Fe\n0.738799 0.749027 0.249079 Fe\n0.000000 0.000000 0.000000 Cu\n0.673440 0.349051 0.054864 P\n0.326560 0.650949 0.945136 P\n0.140197 0.825860 0.561624 P\n0.859803 0.174140 0.438376 P\n0.262280 0.635295 0.421096 H\n0.737720 0.364705 0.578904 H\n0.270698 0.149470 0.459668 H\n0.729302 0.850530 0.540332 H\n0.734609 0.980112 0.082917 H\n0.265391 0.019888 0.917083 H\n0.334711 0.435395 0.562437 H\n0.665289 0.564605 0.437563 H\n0.616302 0.426030 0.666117 H\n0.383698 0.573970 0.333883 H\n0.199984 0.871284 0.270484 H\n0.800016 0.128716 0.729516 H\n0.769524 0.659041 0.944350 H\n0.230476 0.340959 0.055650 H\n0.657324 0.137743 0.816653 H\n0.342676 0.862257 0.183347 H\n0.799685 0.743063 0.872225 O\n0.200315 0.256937 0.127775 O\n0.321087 0.763848 0.574571 O\n0.678913 0.236152 0.425429 O\n0.015924 0.775577 0.387001 O\n0.984076 0.224423 0.612999 O\n0.555659 0.269168 0.884734 O\n0.444341 0.730832 0.115266 O\n0.417641 0.476964 0.669545 O\n0.582359 0.523036 0.330455 O\n0.727918 0.569366 0.089267 O\n0.272082 0.430634 0.910733 O\n0.472359 0.778525 0.874573 O\n0.527641 0.221475 0.125427 O\n0.277650 0.223372 0.379559 O\n0.722350 0.776628 0.620441 O\n0.869745 0.988602 0.150228 O\n0.130255 0.011398 0.849772 O\n0.717728 0.056908 0.785152 O\n0.282272 0.943092 0.214848 O\n0.256639 0.058416 0.606852 O\n0.743361 0.941584 0.393148 O\n0.875660 0.327055 0.109392 O\n0.124340 0.672945 0.890608 O\n0.241905 0.548786 0.330621 O\n0.758095 0.451214 0.669379 O\n",
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"elements": [
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"formula_full": "Al4 Fe2 Cu1 P4 H16 O26",
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"energy": -345.22373701000004,
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{
"id": "mp-1196143",
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"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
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"id": "mp-647556",
"created_at": "2022-09-04T14:42:26.479324Z",
"structure_string": "Tl8 Cd3 N42\n1.0\n8.710374 0.000000 0.000000\n-4.246637 9.798544 0.000000\n-3.565225 -3.850307 10.635145\nTl Cd N\n8 3 42\ndirect\n0.495114 0.762779 0.819438 Tl\n0.240492 0.498060 0.489157 Tl\n0.029665 0.797325 0.847935 Tl\n0.759508 0.501940 0.510843 Tl\n0.150340 0.144338 0.684026 Tl\n0.504886 0.237221 0.180562 Tl\n0.849660 0.855662 0.315974 Tl\n0.970335 0.202675 0.152065 Tl\n0.197841 0.640275 0.136041 Cd\n0.802159 0.359725 0.863959 Cd\n0.500000 0.000000 0.500000 Cd\n0.329346 0.194421 0.451300 N\n0.897891 0.598756 0.999639 N\n0.930095 0.530984 0.261463 N\n0.529273 0.127784 0.921952 N\n0.055791 0.514636 0.254222 N\n0.521177 0.348954 0.747612 N\n0.794068 0.642038 0.013758 N\n0.205932 0.357962 0.986242 N\n0.153066 0.725664 0.618168 N\n0.404511 0.436569 0.305534 N\n0.273173 0.866959 0.276169 N\n0.469870 0.197607 0.455772 N\n0.558401 0.457235 0.722099 N\n0.304402 0.312583 0.974072 N\n0.102109 0.401244 0.000361 N\n0.320961 0.769671 0.014389 N\n0.470727 0.872216 0.078048 N\n0.069905 0.469016 0.738537 N\n0.809747 0.808560 0.554596 N\n0.755333 0.066365 0.443844 N\n0.944209 0.485364 0.745778 N\n0.616888 0.973348 0.136889 N\n0.190253 0.191440 0.445404 N\n0.193585 0.455216 0.729551 N\n0.199597 0.828930 0.586711 N\n0.153300 0.985499 0.151797 N\n0.244667 0.933635 0.556156 N\n0.441599 0.542765 0.277901 N\n0.595489 0.563431 0.694466 N\n0.530130 0.802393 0.544228 N\n0.478823 0.651046 0.252388 N\n0.726827 0.133041 0.723831 N\n0.806415 0.544784 0.270449 N\n0.383112 0.026652 0.863111 N\n0.846700 0.014501 0.848203 N\n0.679039 0.230329 0.985611 N\n0.670654 0.805579 0.548700 N\n0.800403 0.171070 0.413289 N\n0.846934 0.274336 0.381832 N\n0.695598 0.687417 0.025928 N\n0.786372 0.071339 0.785485 N\n0.213628 0.928661 0.214515 N\n",
"nsites": 53,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"N"
],
"chemical_system": "Cd-N-Tl",
"density": 4.68431203263961,
"density_atomic": 0.05838941231635816,
"volume": 907.6988086956943,
"volume_molar": 10.31375470499959,
"formula_full": "Tl8 Cd3 N42",
"formula_reduced": "Tl8(CdN14)3",
"formula_anonymous": "A3B8C42",
"energy": -367.11765422,
"energy_per_atom": -6.926748192830189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.95565422,
"band_gap": 2.5459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.069000Z",
"spacegroup": 2
}
]
}