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{
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{
"id": "mp-1194606",
"created_at": "2022-09-04T14:48:21.021036Z",
"structure_string": "H24 Pb4 C12 S8 I4 N4\n1.0\n0.000000 -8.466718 0.000000\n-9.708203 0.000000 4.802343\n-0.007275 0.000000 -11.812941\nH Pb C S I N\n24 4 12 8 4 4\ndirect\n0.069660 0.148359 0.982815 H\n0.569660 0.851641 0.517185 H\n0.930340 0.851641 0.017185 H\n0.430340 0.148359 0.482815 H\n0.079154 0.970173 0.868803 H\n0.579154 0.029827 0.631197 H\n0.920846 0.029827 0.131197 H\n0.420846 0.970173 0.368803 H\n0.247208 0.079532 0.895714 H\n0.747208 0.920468 0.604286 H\n0.752792 0.920468 0.104286 H\n0.252792 0.079532 0.395714 H\n0.078213 0.053009 0.598294 H\n0.578213 0.946991 0.901706 H\n0.921787 0.946991 0.401706 H\n0.421787 0.053009 0.098294 H\n0.252377 0.022792 0.667377 H\n0.752377 0.977208 0.832623 H\n0.747623 0.977208 0.332623 H\n0.247623 0.022792 0.167377 H\n0.083831 0.914068 0.642719 H\n0.583831 0.085932 0.857281 H\n0.916169 0.085932 0.357281 H\n0.416169 0.914068 0.142719 H\n0.766157 0.493189 0.878624 Pb\n0.266157 0.506811 0.621376 Pb\n0.233843 0.506811 0.121376 Pb\n0.733843 0.493189 0.378624 Pb\n0.977064 0.224253 0.816070 C\n0.477064 0.775747 0.683930 C\n0.022936 0.775747 0.183930 C\n0.522936 0.224253 0.316070 C\n0.117507 0.075621 0.891461 C\n0.617507 0.924379 0.608539 C\n0.882493 0.924379 0.108539 C\n0.382493 0.075621 0.391461 C\n0.122659 0.019846 0.667300 C\n0.622659 0.980154 0.832700 C\n0.877341 0.980154 0.332700 C\n0.377341 0.019846 0.167300 C\n0.910700 0.326001 0.968957 S\n0.410700 0.673999 0.531043 S\n0.089300 0.673999 0.031043 S\n0.589300 0.326001 0.468957 S\n0.926269 0.267213 0.696913 S\n0.426269 0.732787 0.803087 S\n0.073731 0.732787 0.303087 S\n0.573731 0.267213 0.196913 S\n0.573787 0.653524 0.181503 I\n0.073787 0.346476 0.318497 I\n0.426213 0.346476 0.818497 I\n0.926213 0.653524 0.681503 I\n0.064650 0.112420 0.792792 N\n0.564650 0.887580 0.707208 N\n0.935350 0.887580 0.207208 N\n0.435350 0.112420 0.292792 N\n",
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"elements": [
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"formula_full": "H24 Pb4 C12 S8 I4 N4",
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"updated_at": "2021-11-28T01:39:31.854000Z",
"spacegroup": 14
},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
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"elements": [
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],
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"density": 3.5110356052441833,
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"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
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"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-773018",
"created_at": "2022-09-04T14:48:21.171644Z",
"structure_string": "Li2 Mg1 Cr3 Se3 S3 O24\n1.0\n8.540899 0.000000 0.000000\n4.174282 7.477161 0.000000\n4.172982 2.292878 7.733092\nLi Mg Cr Se S O\n2 1 3 3 3 24\ndirect\n0.769218 0.169637 0.634056 Li\n0.422054 0.760730 0.624058 Li\n0.167320 0.152510 0.541110 Mg\n0.845255 0.849344 0.452319 Cr\n0.644692 0.654137 0.068680 Cr\n0.351855 0.351813 0.931863 Cr\n0.945681 0.254893 0.252338 Se\n0.757768 0.458539 0.751653 Se\n0.256354 0.544644 0.246279 Se\n0.470235 0.030964 0.750320 S\n0.546641 0.954034 0.253968 S\n0.030172 0.756674 0.743464 S\n0.977199 0.032049 0.293533 O\n0.960098 0.275140 0.421452 O\n0.980033 0.321410 0.704811 O\n0.659274 0.024466 0.608004 O\n0.508054 0.101779 0.099722 O\n0.728642 0.402210 0.242223 O\n0.352195 0.996713 0.697246 O\n0.620109 0.365086 0.758182 O\n0.688680 0.484663 0.944568 O\n0.894802 0.701726 0.914261 O\n0.383168 0.219792 0.769708 O\n0.700110 0.670193 0.602378 O\n0.302315 0.338303 0.391432 O\n0.636085 0.765364 0.226392 O\n0.105720 0.302738 0.066755 O\n0.301243 0.531155 0.052631 O\n0.385234 0.655244 0.226941 O\n0.679604 0.977907 0.299174 O\n0.226361 0.643814 0.747991 O\n0.503467 0.888738 0.911652 O\n0.368988 0.955949 0.405373 O\n0.026924 0.680183 0.300350 O\n0.007499 0.719946 0.608420 O\n0.999251 0.958213 0.697493 O\n",
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"elements": [
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],
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"formula_full": "Li2 Mg1 Cr3 Se3 S3 O24",
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{
"id": "mp-1177494",
"created_at": "2022-09-04T14:48:22.076393Z",
"structure_string": "Li4 Cr1 Fe3 Cu2 P6 O24\n1.0\n8.587424 0.000000 0.000000\n4.146282 7.598060 0.000000\n4.153975 2.477474 7.187094\nLi Cr Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.749839 0.151217 0.349321 Li\n0.250544 0.844360 0.652115 Li\n0.651998 0.250404 0.845467 Li\n0.844182 0.651027 0.251005 Li\n0.855091 0.851802 0.856273 Cr\n0.146426 0.142433 0.138211 Fe\n0.352824 0.361270 0.356540 Fe\n0.647665 0.645829 0.651330 Fe\n0.020972 0.001823 0.991548 Cu\n0.480186 0.509977 0.499004 Cu\n0.047565 0.749141 0.456225 P\n0.454293 0.045824 0.749571 P\n0.749544 0.454047 0.047923 P\n0.249420 0.539435 0.959673 P\n0.544775 0.960056 0.251090 P\n0.954333 0.247461 0.539144 P\n0.123641 0.293642 0.497109 O\n0.304027 0.506643 0.118480 O\n0.045116 0.921043 0.276156 O\n0.529446 0.116495 0.299592 O\n0.018701 0.800497 0.618595 O\n0.238274 0.591463 0.430634 O\n0.263831 0.068552 0.907975 O\n0.453556 0.226035 0.577794 O\n0.193307 0.381368 0.993392 O\n0.592290 0.428061 0.240307 O\n0.087956 0.733749 0.935210 O\n0.375999 0.002849 0.204122 O\n0.615025 0.012937 0.807871 O\n0.906879 0.261462 0.071690 O\n0.410971 0.564251 0.766564 O\n0.804689 0.613624 0.018607 O\n0.565924 0.767187 0.412482 O\n0.736101 0.930336 0.087661 O\n0.763906 0.410039 0.570371 O\n0.970275 0.198399 0.383114 O\n0.486057 0.883108 0.696861 O\n0.934512 0.085194 0.732542 O\n0.692631 0.485703 0.888895 O\n0.887227 0.688254 0.492534 O\n",
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"formula_full": "Li4 Cr1 Fe3 Cu2 P6 O24",
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},
{
"id": "mp-600221",
"created_at": "2022-09-04T14:48:30.297224Z",
"structure_string": "Fe4 H56 C12 Br12 N4 O8\n1.0\n7.643938 0.000000 0.000000\n0.000000 8.580820 0.000000\n0.000000 0.000000 17.465350\nFe H C Br N O\n4 56 12 12 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.593292 0.876126 0.766645 H\n0.602289 0.799071 0.519938 H\n0.406708 0.123874 0.233355 H\n0.602289 0.700929 0.019938 H\n0.250000 0.259559 0.631037 H\n0.250000 0.532579 0.221951 H\n0.414588 0.309805 0.280917 H\n0.093292 0.123874 0.233355 H\n0.973215 0.218477 0.690847 H\n0.397711 0.200929 0.480062 H\n0.750000 0.467421 0.778049 H\n0.473215 0.781523 0.309153 H\n0.906708 0.876126 0.766645 H\n0.433803 0.697740 0.968283 H\n0.473215 0.718477 0.809153 H\n0.132313 0.500555 0.134088 H\n0.750000 0.759559 0.868963 H\n0.867687 0.000555 0.365912 H\n0.526785 0.281523 0.190847 H\n0.132313 0.999445 0.634088 H\n0.026785 0.781523 0.309153 H\n0.250000 0.967421 0.721951 H\n0.973215 0.281523 0.190847 H\n0.250000 0.240441 0.131037 H\n0.093292 0.376126 0.733355 H\n0.102289 0.299071 0.980062 H\n0.632313 0.499445 0.865912 H\n0.632313 0.000555 0.365912 H\n0.414588 0.190195 0.780917 H\n0.406708 0.376126 0.733355 H\n0.566197 0.302260 0.031717 H\n0.906708 0.623874 0.266645 H\n0.897711 0.799071 0.519938 H\n0.750000 0.032579 0.278049 H\n0.914588 0.809805 0.219083 H\n0.585412 0.690195 0.719083 H\n0.750000 0.740441 0.368963 H\n0.066197 0.697740 0.968283 H\n0.367687 0.500555 0.134088 H\n0.593292 0.623874 0.266645 H\n0.085412 0.190195 0.780917 H\n0.933803 0.302260 0.031717 H\n0.566197 0.197740 0.531717 H\n0.526785 0.218477 0.690847 H\n0.085412 0.309805 0.280917 H\n0.914588 0.690195 0.719083 H\n0.066197 0.802260 0.468283 H\n0.433803 0.802260 0.468283 H\n0.867687 0.499445 0.865912 H\n0.102289 0.200929 0.480062 H\n0.897711 0.700929 0.019938 H\n0.933803 0.197740 0.531717 H\n0.397711 0.299071 0.980062 H\n0.367687 0.999445 0.634088 H\n0.585412 0.809805 0.219083 H\n0.026785 0.718477 0.809153 H\n0.750000 0.970983 0.333090 C\n0.588028 0.749587 0.774821 C\n0.250000 0.029017 0.666910 C\n0.750000 0.529017 0.833090 C\n0.911972 0.750413 0.274821 C\n0.911972 0.749587 0.774821 C\n0.411972 0.249587 0.725179 C\n0.411972 0.250413 0.225179 C\n0.088028 0.249587 0.725179 C\n0.250000 0.470983 0.166910 C\n0.088028 0.250413 0.225179 C\n0.588028 0.750413 0.274821 C\n0.750000 0.500450 0.604371 Br\n0.750000 0.072427 0.896704 Br\n0.250000 0.000450 0.895629 Br\n0.750000 0.497865 0.081250 Br\n0.750000 0.999550 0.104371 Br\n0.250000 0.502135 0.918750 Br\n0.250000 0.927573 0.103296 Br\n0.250000 0.572427 0.603296 Br\n0.750000 0.427573 0.396704 Br\n0.750000 0.002135 0.581250 Br\n0.250000 0.997865 0.418750 Br\n0.250000 0.499550 0.395629 Br\n0.750000 0.700675 0.816741 N\n0.750000 0.799325 0.316741 N\n0.250000 0.200675 0.683259 N\n0.250000 0.299325 0.183259 N\n0.459658 0.259908 0.520957 O\n0.540342 0.759908 0.979043 O\n0.540342 0.740092 0.479043 O\n0.959658 0.740092 0.479043 O\n0.959658 0.759908 0.979043 O\n0.459658 0.240092 0.020957 O\n0.040342 0.240092 0.020957 O\n0.040342 0.259908 0.520957 O\n",
"nsites": 96,
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"elements": [
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],
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"volume_molar": 7.1862597390914145,
"formula_full": "Fe4 H56 C12 Br12 N4 O8",
"formula_reduced": "FeH14C3Br3NO2",
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}