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{
"id": "mp-1196129",
"created_at": "2022-09-04T14:41:20.344063Z",
"structure_string": "Na4 Fe6 P4 H4 C16 O36\n1.0\n5.809031 0.000000 -0.720038\n0.000000 10.527704 0.000000\n-0.013432 0.000000 15.149098\nNa Fe P H C O\n4 6 4 4 16 36\ndirect\n0.627891 0.249163 0.325068 Na\n0.127891 0.250837 0.825068 Na\n0.372109 0.750837 0.674932 Na\n0.872109 0.749163 0.174932 Na\n0.088463 0.055936 0.257449 Fe\n0.588463 0.444064 0.757449 Fe\n0.911537 0.944064 0.742551 Fe\n0.411537 0.555936 0.242551 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.924675 0.186436 0.047069 P\n0.424675 0.313564 0.547069 P\n0.075325 0.813564 0.952931 P\n0.575325 0.686436 0.452931 P\n0.951542 0.059100 0.929616 H\n0.451542 0.440900 0.429616 H\n0.048458 0.940900 0.070384 H\n0.548458 0.559100 0.570384 H\n0.623888 0.169887 0.051666 C\n0.123888 0.330113 0.551666 C\n0.376112 0.830113 0.948334 C\n0.876112 0.669887 0.448334 C\n0.411132 0.848089 0.237418 C\n0.911132 0.651911 0.737418 C\n0.588868 0.151911 0.762582 C\n0.088868 0.348089 0.262582 C\n0.561698 0.969492 0.245587 C\n0.061698 0.530508 0.745587 C\n0.438302 0.030507 0.754413 C\n0.938302 0.469492 0.254413 C\n0.977764 0.030682 0.452904 C\n0.477764 0.469318 0.952904 C\n0.022236 0.969318 0.547096 C\n0.522236 0.530682 0.047096 C\n0.987939 0.324571 0.061109 O\n0.487939 0.175429 0.561109 O\n0.012061 0.675429 0.938891 O\n0.512061 0.824571 0.438891 O\n0.047888 0.088413 0.110835 O\n0.547888 0.411587 0.610835 O\n0.952112 0.911587 0.889165 O\n0.452112 0.588413 0.389165 O\n0.970492 0.151411 0.948025 O\n0.470492 0.348589 0.448025 O\n0.029508 0.848589 0.051975 O\n0.529508 0.651411 0.551975 O\n0.199650 0.863489 0.242260 O\n0.699650 0.636511 0.742260 O\n0.800350 0.136511 0.757740 O\n0.300350 0.363489 0.257740 O\n0.509944 0.742919 0.225991 O\n0.009944 0.757081 0.725991 O\n0.490056 0.257081 0.774009 O\n0.990056 0.242919 0.274009 O\n0.772177 0.956698 0.237692 O\n0.272177 0.543302 0.737692 O\n0.227823 0.043302 0.762308 O\n0.727823 0.456698 0.262308 O\n0.456868 0.071355 0.259890 O\n0.956868 0.428645 0.759890 O\n0.543132 0.928645 0.740110 O\n0.043132 0.571355 0.240110 O\n0.775526 0.067053 0.425941 O\n0.275526 0.432947 0.925941 O\n0.224474 0.932947 0.574059 O\n0.724474 0.567053 0.074059 O\n0.151023 0.038902 0.409665 O\n0.651023 0.461098 0.909665 O\n0.848977 0.961098 0.590335 O\n0.348977 0.538902 0.090335 O\n",
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"formula_full": "Na4 Fe6 P4 H4 C16 O36",
"formula_reduced": "Na2Fe3P2H2(C4O9)2",
"formula_anonymous": "A2B2C2D3E8F18",
"energy": -511.58086920000005,
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"spacegroup": 14
},
{
"id": "mp-1201334",
"created_at": "2022-09-04T14:41:25.507815Z",
"structure_string": "Ni1 H20 Pd1 C4 N4 O12\n1.0\n7.190677 0.000000 0.000000\n0.000000 7.451019 0.000000\n3.595339 3.725510 7.517082\nNi H Pd C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.030816 0.704837 0.167982 H\n0.801202 0.127181 0.167982 H\n0.969184 0.872819 0.832018 H\n0.198798 0.295163 0.832018 H\n0.788293 0.672313 0.200876 H\n0.010831 0.126811 0.200876 H\n0.211707 0.873189 0.799124 H\n0.989169 0.327687 0.799124 H\n0.879769 0.484103 0.313582 H\n0.806650 0.202315 0.313582 H\n0.120231 0.797685 0.686418 H\n0.193350 0.515897 0.686418 H\n0.204954 0.321788 0.370971 H\n0.424075 0.307241 0.370971 H\n0.795046 0.692759 0.629029 H\n0.575925 0.678212 0.629029 H\n0.448835 0.593290 0.108544 H\n0.442621 0.298166 0.108544 H\n0.551165 0.701834 0.891456 H\n0.557379 0.406710 0.891456 H\n0.000000 0.500000 0.000000 Pd\n0.571663 0.172586 0.638845 C\n0.789493 0.188570 0.638845 C\n0.428337 0.811430 0.361155 C\n0.210507 0.827414 0.361155 C\n0.913291 0.603186 0.191646 N\n0.895063 0.205169 0.191646 N\n0.086709 0.794831 0.808354 N\n0.104937 0.396814 0.808354 N\n0.567617 0.232615 0.490418 O\n0.941965 0.276967 0.490418 O\n0.432383 0.723033 0.509582 O\n0.058035 0.767385 0.509582 O\n0.415736 0.098823 0.791111 O\n0.793153 0.110066 0.791111 O\n0.584264 0.889934 0.208889 O\n0.206847 0.901177 0.208889 O\n0.354813 0.354813 0.290374 O\n0.645187 0.645187 0.709626 O\n0.500000 0.723303 0.000000 O\n0.500000 0.276697 0.000000 O\n",
"nsites": 42,
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"elements": [
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"Pd",
"C",
"N",
"O"
],
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"density_atomic": 0.104283248376944,
"volume": 402.74924931553807,
"volume_molar": 5.774792072291676,
"formula_full": "Ni1 H20 Pd1 C4 N4 O12",
"formula_reduced": "NiH20PdC4(NO3)4",
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"energy": -252.73446314,
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"updated_at": "2021-11-28T01:35:21.256000Z",
"spacegroup": 23
},
{
"id": "mp-600228",
"created_at": "2022-09-04T14:41:19.935989Z",
"structure_string": "H32 Ru4 C20 N4 Cl12 O12\n1.0\n9.998660 0.000000 0.000000\n0.000000 11.766379 0.000000\n0.000000 5.735877 10.305328\nH Ru C N Cl O\n32 4 20 4 12 12\ndirect\n0.656350 0.477433 0.538903 H\n0.386634 0.499226 0.325566 H\n0.269300 0.738686 0.621669 H\n0.613366 0.500774 0.674434 H\n0.572919 0.344243 0.349674 H\n0.724905 0.421821 0.360084 H\n0.927081 0.344243 0.849674 H\n0.393558 0.659276 0.308177 H\n0.427081 0.655757 0.650326 H\n0.653978 0.352150 0.156945 H\n0.153978 0.647850 0.343055 H\n0.730700 0.261314 0.378331 H\n0.156350 0.522567 0.961097 H\n0.846022 0.352150 0.656945 H\n0.224905 0.578179 0.139916 H\n0.149060 0.496963 0.360474 H\n0.346022 0.647850 0.843055 H\n0.843650 0.477433 0.038903 H\n0.775095 0.421821 0.860084 H\n0.275095 0.578179 0.639916 H\n0.106442 0.659276 0.808177 H\n0.886634 0.500774 0.174434 H\n0.072919 0.655757 0.150326 H\n0.343650 0.522567 0.461097 H\n0.893558 0.340724 0.191823 H\n0.649060 0.503037 0.139526 H\n0.769300 0.261314 0.878331 H\n0.850940 0.503037 0.639526 H\n0.113366 0.499226 0.825566 H\n0.350940 0.496963 0.860474 H\n0.230700 0.738686 0.121669 H\n0.606442 0.340724 0.691823 H\n0.373722 0.171633 0.137804 Ru\n0.626278 0.828367 0.862196 Ru\n0.126278 0.171633 0.637804 Ru\n0.873722 0.828367 0.362196 Ru\n0.879895 0.985923 0.368910 C\n0.365552 0.086606 0.321421 C\n0.813816 0.813586 0.879985 C\n0.865552 0.913394 0.178579 C\n0.158569 0.565576 0.855265 C\n0.634448 0.913394 0.678579 C\n0.680456 0.355931 0.329392 C\n0.620105 0.985923 0.868910 C\n0.319544 0.644069 0.670608 C\n0.658569 0.434424 0.644735 C\n0.186184 0.186414 0.120015 C\n0.686184 0.813586 0.379985 C\n0.379895 0.014077 0.131090 C\n0.313816 0.186414 0.620015 C\n0.819544 0.355931 0.829392 C\n0.841431 0.434424 0.144735 C\n0.120105 0.014077 0.631090 C\n0.341431 0.565576 0.355265 C\n0.180456 0.644069 0.170608 C\n0.134448 0.086606 0.821421 C\n0.301166 0.586319 0.813555 N\n0.801166 0.413681 0.686445 N\n0.198834 0.586319 0.313555 N\n0.698834 0.413681 0.186445 N\n0.380399 0.838012 0.846577 Cl\n0.121339 0.380282 0.634932 Cl\n0.619601 0.161988 0.153423 Cl\n0.878661 0.619718 0.365068 Cl\n0.109388 0.288838 0.400897 Cl\n0.119601 0.838012 0.346577 Cl\n0.890612 0.711162 0.599103 Cl\n0.880399 0.161988 0.653423 Cl\n0.378661 0.380282 0.134932 Cl\n0.609388 0.711162 0.099103 Cl\n0.621339 0.619718 0.865068 Cl\n0.390612 0.288838 0.900897 Cl\n0.928468 0.801104 0.892912 O\n0.613085 0.080455 0.875206 O\n0.862440 0.964100 0.066634 O\n0.137560 0.035900 0.933366 O\n0.637560 0.964100 0.566634 O\n0.386915 0.919545 0.124794 O\n0.362440 0.035900 0.433366 O\n0.886915 0.080455 0.375206 O\n0.428468 0.198896 0.607088 O\n0.571532 0.801104 0.392912 O\n0.113085 0.919545 0.624794 O\n0.071532 0.198896 0.107088 O\n",
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"elements": [
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"C",
"N",
"Cl",
"O"
],
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"density_atomic": 0.06928398088294947,
"volume": 1212.4014661038636,
"volume_molar": 8.691967007747424,
"formula_full": "H32 Ru4 C20 N4 Cl12 O12",
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"spacegroup": 14
},
{
"id": "mp-43114",
"created_at": "2022-09-04T14:41:23.453164Z",
"structure_string": "Ca6 Ti2 Al4 Si6 O26 F4\n1.0\n5.422948 0.000000 0.000000\n1.790454 6.847985 0.000000\n0.720651 1.411526 14.734466\nCa Ti Al Si O F\n6 2 4 6 26 4\ndirect\n0.613411 0.474160 0.774988 Ca\n0.281414 0.802640 0.446098 Ca\n0.940547 0.140933 0.112319 Ca\n0.718586 0.197360 0.553902 Ca\n0.386589 0.525840 0.225012 Ca\n0.059453 0.859067 0.887681 Ca\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.166477 0.331997 0.664294 Al\n0.166704 0.832679 0.665061 Al\n0.833523 0.668003 0.335706 Al\n0.833296 0.167321 0.334939 Al\n0.588216 0.976879 0.766910 Si\n0.252057 0.312604 0.438668 Si\n0.922099 0.644944 0.110677 Si\n0.747943 0.687396 0.561332 Si\n0.411784 0.023121 0.233090 Si\n0.077901 0.355056 0.889323 Si\n0.456889 0.814870 0.586271 O\n0.503612 0.184613 0.699864 O\n0.121094 0.150788 0.256623 O\n0.283320 0.361394 0.543331 O\n0.377648 0.842923 0.764393 O\n0.170809 0.520437 0.371220 O\n0.957840 0.821207 0.565056 O\n0.046711 0.301879 0.785803 O\n0.796198 0.496055 0.914342 O\n0.953289 0.698121 0.214197 O\n0.042160 0.178793 0.434944 O\n0.853098 0.845590 0.039733 O\n0.829191 0.479563 0.628780 O\n0.622352 0.157077 0.235607 O\n0.716680 0.638606 0.456669 O\n0.596735 0.226928 0.021977 O\n0.878906 0.849212 0.743377 O\n0.619071 0.030804 0.871065 O\n0.712613 0.512393 0.107543 O\n0.496388 0.815387 0.300136 O\n0.287387 0.487607 0.892457 O\n0.380929 0.969196 0.128935 O\n0.543111 0.185130 0.413729 O\n0.403265 0.773072 0.978023 O\n0.146902 0.154410 0.960267 O\n0.203802 0.503945 0.085658 O\n0.255328 0.559650 0.687710 F\n0.921803 0.894954 0.359244 F\n0.078197 0.105046 0.640756 F\n0.744672 0.440350 0.312290 F\n",
"nsites": 48,
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"formula_full": "Ca6 Ti2 Al4 Si6 O26 F4",
"formula_reduced": "Ca3TiAl2Si3O13F2",
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"energy": -380.6720721,
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{
"id": "mp-553914",
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"structure_string": "K2 Cd2 Cu14 Se4 Cl18 O16\n1.0\n4.437242 -7.685529 0.000000\n4.437242 7.685529 0.000000\n0.000000 0.000000 15.763237\nK Cd Cu Se Cl O\n2 2 14 4 18 16\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.904765 0.452383 0.092163 Cu\n0.547617 0.095235 0.407837 Cu\n0.095235 0.547617 0.592163 Cu\n0.452383 0.547617 0.592163 Cu\n0.547617 0.452383 0.407837 Cu\n0.452383 0.904765 0.592163 Cu\n0.452383 0.904765 0.907837 Cu\n0.452383 0.547617 0.907837 Cu\n0.904765 0.452383 0.407837 Cu\n0.095235 0.547617 0.907837 Cu\n0.547617 0.095235 0.092163 Cu\n0.547617 0.452383 0.092163 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.598582 Se\n0.333333 0.666667 0.098582 Se\n0.666667 0.333333 0.901418 Se\n0.333333 0.666667 0.401418 Se\n0.509064 0.018128 0.250000 Cl\n0.277613 0.138807 0.399171 Cl\n0.722387 0.861193 0.899171 Cl\n0.509064 0.490936 0.250000 Cl\n0.138807 0.861193 0.899171 Cl\n0.138807 0.277613 0.899171 Cl\n0.861193 0.722387 0.100829 Cl\n0.018128 0.509064 0.750000 Cl\n0.861193 0.722387 0.399171 Cl\n0.490936 0.509064 0.750000 Cl\n0.981872 0.490936 0.250000 Cl\n0.138807 0.277613 0.600829 Cl\n0.722387 0.861193 0.600829 Cl\n0.490936 0.981872 0.750000 Cl\n0.277613 0.138807 0.100829 Cl\n0.138807 0.861193 0.600829 Cl\n0.861193 0.138807 0.399171 Cl\n0.861193 0.138807 0.100829 Cl\n0.567802 0.135604 0.545067 O\n0.666667 0.333333 0.128084 O\n0.864396 0.432198 0.545067 O\n0.567802 0.432198 0.954933 O\n0.333333 0.666667 0.628084 O\n0.567802 0.135604 0.954933 O\n0.135604 0.567802 0.454933 O\n0.135604 0.567802 0.045067 O\n0.432198 0.567802 0.045067 O\n0.333333 0.666667 0.871916 O\n0.432198 0.864396 0.045067 O\n0.567802 0.432198 0.545067 O\n0.864396 0.432198 0.954933 O\n0.666667 0.333333 0.371916 O\n0.432198 0.567802 0.454933 O\n0.432198 0.864396 0.454933 O\n",
"nsites": 56,
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"formula_full": "K2 Cd2 Cu14 Se4 Cl18 O16",
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"spacegroup": 194
},
{
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{
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{
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"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.663118 0.000000 0.000000\n0.006602 8.720967 0.000000\n0.003671 0.151934 10.069498\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.746870 0.083738 0.879800 Na\n0.749813 0.082620 0.378722 Na\n0.000726 0.253607 0.623686 Na\n0.499288 0.746469 0.376627 Na\n0.511510 0.265151 0.618304 Li\n0.988324 0.263970 0.119988 Li\n0.512226 0.264445 0.118410 Li\n0.488793 0.736878 0.880287 Li\n0.011830 0.736424 0.881758 Li\n0.010883 0.735652 0.381716 Li\n0.251964 0.915533 0.623349 Li\n0.246184 0.916462 0.121303 Li\n0.250435 0.359112 0.889881 Mn\n0.253611 0.360094 0.387291 Mn\n0.753492 0.641416 0.612886 Mn\n0.750729 0.642289 0.110488 Mn\n0.745971 0.412566 0.852308 P\n0.754950 0.409274 0.349144 P\n0.254488 0.596444 0.651268 P\n0.246141 0.592922 0.147996 P\n0.251649 0.043775 0.868019 C\n0.243905 0.047966 0.364832 C\n0.743898 0.944878 0.634235 C\n0.751797 0.948572 0.131694 C\n0.727209 0.093330 0.643177 O\n0.750864 0.098091 0.139593 O\n0.249618 0.097228 0.988165 O\n0.251899 0.098563 0.486270 O\n0.254583 0.139053 0.766560 O\n0.254372 0.144413 0.264549 O\n0.934777 0.321198 0.899004 O\n0.563665 0.320953 0.907911 O\n0.939483 0.313598 0.394620 O\n0.567889 0.321767 0.402893 O\n0.736093 0.415865 0.697131 O\n0.264924 0.429159 0.598975 O\n0.747748 0.413871 0.193300 O\n0.248846 0.423516 0.099105 O\n0.748666 0.581329 0.899442 O\n0.247542 0.586287 0.806846 O\n0.765207 0.576036 0.399506 O\n0.236115 0.584548 0.302988 O\n0.436743 0.694913 0.607033 O\n0.069148 0.686382 0.598483 O\n0.433278 0.686253 0.102315 O\n0.065547 0.686834 0.093378 O\n0.753243 0.858742 0.740443 O\n0.754863 0.863108 0.238512 O\n0.752125 0.881387 0.518665 O\n0.749155 0.882703 0.017242 O\n0.250384 0.897457 0.847430 O\n0.226538 0.903157 0.342475 O\n",
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"updated_at": "2021-11-28T01:35:44.461000Z",
"spacegroup": 1
},
{
"id": "mp-1198429",
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}
]
}