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{
"id": "mp-1194814",
"created_at": "2022-09-04T14:44:20.501153Z",
"structure_string": "Hg2 Te10 H72 C24 N6 O10 F50\n1.0\n7.533375 8.443733 0.000000\n-7.533375 8.443733 0.000000\n0.000000 0.134204 16.968730\nHg Te H C N O F\n2 10 72 24 6 10 50\ndirect\n0.909591 0.327717 0.656318 Hg\n0.327717 0.909591 0.156318 Hg\n0.848525 0.466391 0.452024 Te\n0.466391 0.848525 0.952024 Te\n0.153606 0.094408 0.648362 Te\n0.094408 0.153606 0.148362 Te\n0.108391 0.568492 0.680801 Te\n0.568492 0.108391 0.180801 Te\n0.663516 0.137268 0.615116 Te\n0.137268 0.663516 0.115116 Te\n0.787761 0.380167 0.862559 Te\n0.380167 0.787761 0.362559 Te\n0.783699 0.810025 0.401430 H\n0.810025 0.783699 0.901430 H\n0.741588 0.934919 0.337827 H\n0.934919 0.741588 0.837827 H\n0.750097 0.956097 0.442193 H\n0.956097 0.750097 0.942193 H\n0.491918 0.291087 0.454201 H\n0.291087 0.491918 0.954201 H\n0.473822 0.423090 0.394139 H\n0.423090 0.473822 0.894139 H\n0.484647 0.278541 0.349339 H\n0.278541 0.484647 0.849339 H\n0.314691 0.363668 0.528986 H\n0.363668 0.314691 0.028986 H\n0.177140 0.405830 0.479358 H\n0.405830 0.177140 0.979358 H\n0.296694 0.496018 0.468467 H\n0.496018 0.296694 0.968467 H\n0.492481 0.854229 0.694029 H\n0.854229 0.492481 0.194029 H\n0.377615 0.779105 0.650805 H\n0.779105 0.377615 0.150805 H\n0.486848 0.836551 0.588942 H\n0.836551 0.486848 0.088942 H\n0.296657 0.335285 0.281072 H\n0.335285 0.296657 0.781072 H\n0.285286 0.479534 0.326390 H\n0.479534 0.285286 0.826390 H\n0.166390 0.388516 0.336857 H\n0.388516 0.166390 0.836857 H\n0.965934 0.762448 0.323695 H\n0.762448 0.965934 0.823695 H\n0.063747 0.874125 0.307036 H\n0.874125 0.063747 0.807036 H\n0.921358 0.888552 0.260809 H\n0.888552 0.921358 0.760809 H\n0.977344 0.789089 0.465280 H\n0.789089 0.977344 0.965280 H\n0.943334 0.934664 0.507129 H\n0.934664 0.943334 0.007129 H\n0.076672 0.900109 0.450112 H\n0.900109 0.076672 0.950112 H\n0.536391 0.640265 0.531289 H\n0.640265 0.536391 0.031289 H\n0.426719 0.583124 0.593341 H\n0.583124 0.426719 0.093341 H\n0.578153 0.513937 0.593525 H\n0.513937 0.578153 0.093525 H\n0.330130 0.168939 0.468002 H\n0.168939 0.330130 0.968002 H\n0.322188 0.156600 0.362736 H\n0.156600 0.322188 0.862736 H\n0.191921 0.210778 0.418589 H\n0.210778 0.191921 0.918589 H\n0.696247 0.760357 0.694901 H\n0.760357 0.696247 0.194901 H\n0.692663 0.741552 0.590342 H\n0.741552 0.692663 0.090342 H\n0.732569 0.615100 0.653148 H\n0.615100 0.732569 0.153148 H\n0.019682 0.069230 0.364377 H\n0.069230 0.019682 0.864377 H\n0.886462 0.105345 0.421736 H\n0.105345 0.886462 0.921736 H\n0.877511 0.085338 0.317113 H\n0.085338 0.877511 0.817113 H\n0.547205 0.682200 0.778058 H\n0.682200 0.547205 0.278058 H\n0.584588 0.538323 0.735117 H\n0.538323 0.584588 0.235117 H\n0.432889 0.607071 0.734206 H\n0.607071 0.432889 0.234206 H\n0.788764 0.905151 0.391850 C\n0.905151 0.788764 0.891850 C\n0.452318 0.331530 0.400361 C\n0.331530 0.452318 0.900361 C\n0.273840 0.405094 0.475786 C\n0.405094 0.273840 0.975786 C\n0.470781 0.795983 0.646185 C\n0.795983 0.470781 0.146185 C\n0.262987 0.388153 0.331950 C\n0.388153 0.262987 0.831950 C\n0.970839 0.857517 0.313644 C\n0.857517 0.970839 0.813644 C\n0.983459 0.884297 0.456930 C\n0.884297 0.983459 0.956930 C\n0.520320 0.597971 0.587913 C\n0.597971 0.520320 0.087913 C\n0.288789 0.207975 0.414244 C\n0.207975 0.288789 0.914244 C\n0.677155 0.700426 0.647435 C\n0.700426 0.677155 0.147435 C\n0.925682 0.056164 0.370814 C\n0.056164 0.925682 0.870814 C\n0.526595 0.622305 0.730957 C\n0.622305 0.526596 0.230957 C\n0.548582 0.679534 0.652974 N\n0.679534 0.548582 0.152974 N\n0.319483 0.333261 0.405520 N\n0.333261 0.319483 0.905520 N\n0.917129 0.925685 0.383408 N\n0.925685 0.917129 0.883408 N\n0.804540 0.428126 0.551919 O\n0.428126 0.804540 0.051919 O\n0.800104 0.172939 0.662220 O\n0.172939 0.800104 0.162220 O\n0.803307 0.430718 0.761133 O\n0.430718 0.803307 0.261133 O\n0.051200 0.447725 0.627517 O\n0.447725 0.051200 0.127517 O\n0.056597 0.192440 0.712969 O\n0.192440 0.056597 0.212969 O\n0.594810 0.086937 0.710254 F\n0.086937 0.594810 0.210254 F\n0.977958 0.343763 0.440965 F\n0.343763 0.977958 0.940965 F\n0.933327 0.277538 0.867796 F\n0.277538 0.933327 0.367796 F\n0.575690 0.290751 0.624589 F\n0.290751 0.575690 0.124589 F\n0.160180 0.642522 0.588158 F\n0.642522 0.160180 0.088158 F\n0.964450 0.673898 0.682353 F\n0.673898 0.964450 0.182353 F\n0.708795 0.173196 0.509976 F\n0.173196 0.708795 0.009976 F\n0.745554 0.370174 0.400453 F\n0.370174 0.745554 0.900453 F\n0.248519 0.025266 0.732499 F\n0.025266 0.248519 0.232499 F\n0.860530 0.506049 0.909244 F\n0.506049 0.860530 0.409244 F\n0.889372 0.508314 0.347099 F\n0.508314 0.889372 0.847099 F\n0.172861 0.693221 0.734794 F\n0.693221 0.172861 0.234794 F\n0.074333 0.514672 0.784342 F\n0.514672 0.074333 0.284342 F\n0.267059 0.204030 0.630947 F\n0.204030 0.267059 0.130947 F\n0.253708 0.993366 0.581446 F\n0.993366 0.253708 0.081446 F\n0.766976 0.331299 0.968550 F\n0.331299 0.766976 0.468550 F\n0.266204 0.488210 0.690748 F\n0.488210 0.266204 0.190748 F\n0.074799 0.146415 0.552598 F\n0.146415 0.074799 0.052598 F\n0.705955 0.246492 0.838635 F\n0.246492 0.705955 0.338635 F\n0.956483 0.576768 0.479545 F\n0.576768 0.956483 0.979545 F\n0.726017 0.975389 0.596711 F\n0.975389 0.726017 0.096711 F\n0.635752 0.470520 0.877711 F\n0.470520 0.635752 0.377711 F\n0.727943 0.598351 0.442660 F\n0.598351 0.727943 0.942660 F\n0.060692 0.964281 0.653811 F\n0.964281 0.060692 0.153811 F\n0.524092 0.094562 0.566769 F\n0.094562 0.524092 0.066769 F\n",
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"elements": [
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"Te",
"H",
"C",
"N",
"O",
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"chemical_system": "C-F-H-Hg-N-O-Te",
"density": 2.4860625000786727,
"density_atomic": 0.08060200306857747,
"volume": 2158.755283686412,
"volume_molar": 7.471452979743278,
"formula_full": "Hg2 Te10 H72 C24 N6 O10 F50",
"formula_reduced": "HgTe5H36C12N3(OF5)5",
"formula_anonymous": "AB3C5D5E12F25G36",
"energy": -879.34445579,
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"updated_at": "2021-11-28T01:36:34.438000Z",
"spacegroup": 9
},
{
"id": "mp-1199459",
"created_at": "2022-09-04T14:48:22.204232Z",
"structure_string": "Yb16 S24 O96\n1.0\n9.708285 -9.308628 0.000000\n9.708285 9.308628 0.000000\n0.782860 0.000000 13.427154\nYb S O\n16 24 96\ndirect\n0.649783 0.649783 0.649783 Yb\n0.149783 0.149783 0.149783 Yb\n0.136442 0.138062 0.650569 Yb\n0.650569 0.136442 0.138062 Yb\n0.138062 0.650569 0.136442 Yb\n0.150569 0.638062 0.636442 Yb\n0.636442 0.150569 0.638062 Yb\n0.638062 0.636442 0.150569 Yb\n0.365910 0.365910 0.365910 Yb\n0.865910 0.865910 0.865910 Yb\n0.858650 0.847720 0.367118 Yb\n0.367118 0.858650 0.847720 Yb\n0.847720 0.367118 0.858650 Yb\n0.867118 0.347720 0.358650 Yb\n0.358650 0.867118 0.347720 Yb\n0.347720 0.358650 0.867118 Yb\n0.764683 0.617223 0.897286 S\n0.897286 0.764683 0.617223 S\n0.617223 0.897286 0.764683 S\n0.397286 0.117223 0.264683 S\n0.264683 0.397286 0.117223 S\n0.117223 0.264683 0.397286 S\n0.248270 0.103395 0.899155 S\n0.899155 0.248270 0.103395 S\n0.103395 0.899155 0.248270 S\n0.399155 0.603395 0.748270 S\n0.748270 0.399155 0.603395 S\n0.603395 0.748270 0.399155 S\n0.759482 0.102551 0.391200 S\n0.391200 0.759482 0.102551 S\n0.102551 0.391200 0.759482 S\n0.891200 0.602551 0.259482 S\n0.259482 0.891200 0.602551 S\n0.602551 0.259482 0.891200 S\n0.252676 0.618071 0.377914 S\n0.377914 0.252676 0.618071 S\n0.618071 0.377914 0.252676 S\n0.877914 0.118071 0.752676 S\n0.752676 0.877914 0.118071 S\n0.118071 0.752676 0.877914 S\n0.702034 0.611521 0.809929 O\n0.809929 0.702034 0.611521 O\n0.611521 0.809929 0.702034 O\n0.309929 0.111521 0.202034 O\n0.202034 0.309929 0.111521 O\n0.111521 0.202034 0.309929 O\n0.183264 0.105137 0.812479 O\n0.812479 0.183264 0.105137 O\n0.105137 0.812479 0.183264 O\n0.312479 0.605137 0.683264 O\n0.683264 0.312479 0.605137 O\n0.605137 0.683264 0.312479 O\n0.704248 0.104056 0.298035 O\n0.298035 0.704248 0.104056 O\n0.104056 0.298035 0.704248 O\n0.798035 0.604056 0.204248 O\n0.204248 0.798035 0.604056 O\n0.604056 0.204248 0.798035 O\n0.177953 0.628125 0.299633 O\n0.299633 0.177953 0.628125 O\n0.628125 0.299633 0.177953 O\n0.799633 0.128125 0.677953 O\n0.677953 0.799633 0.128125 O\n0.128125 0.677953 0.799633 O\n0.333108 0.378886 0.200713 O\n0.200713 0.333108 0.378886 O\n0.378886 0.200713 0.333108 O\n0.700713 0.878886 0.833108 O\n0.833108 0.700713 0.878886 O\n0.878886 0.833108 0.700713 O\n0.813057 0.872925 0.207176 O\n0.207176 0.813057 0.872925 O\n0.872925 0.207176 0.813057 O\n0.707176 0.372925 0.313057 O\n0.313057 0.707176 0.372925 O\n0.372925 0.313057 0.707176 O\n0.331159 0.885678 0.683440 O\n0.683440 0.331159 0.885678 O\n0.885678 0.683440 0.331159 O\n0.183440 0.385678 0.831159 O\n0.831159 0.183440 0.385678 O\n0.385678 0.831159 0.183440 O\n0.801372 0.398659 0.697463 O\n0.697463 0.801372 0.398659 O\n0.398659 0.697463 0.801372 O\n0.197463 0.898659 0.301372 O\n0.301372 0.197463 0.898659 O\n0.898659 0.301372 0.197463 O\n0.591004 0.687227 0.492312 O\n0.492312 0.591004 0.687227 O\n0.687227 0.492312 0.591004 O\n0.992312 0.187227 0.091004 O\n0.091004 0.992312 0.187227 O\n0.187227 0.091004 0.992312 O\n0.134774 0.201533 0.488051 O\n0.488051 0.134774 0.201533 O\n0.201533 0.488051 0.134774 O\n0.988051 0.701533 0.634774 O\n0.634774 0.988051 0.701533 O\n0.701533 0.634774 0.988051 O\n0.616984 0.188271 0.976605 O\n0.976605 0.616984 0.188271 O\n0.188271 0.976605 0.616984 O\n0.476605 0.688271 0.116984 O\n0.116984 0.476605 0.688271 O\n0.688271 0.116984 0.476605 O\n0.107141 0.700829 0.976507 O\n0.976507 0.107141 0.700829 O\n0.700829 0.976507 0.107141 O\n0.476507 0.200829 0.607141 O\n0.607141 0.476507 0.200829 O\n0.200829 0.607141 0.476507 O\n0.358498 0.318865 0.529875 O\n0.529875 0.358498 0.318865 O\n0.318865 0.529875 0.358498 O\n0.029875 0.818865 0.858498 O\n0.858498 0.029875 0.818865 O\n0.818865 0.858498 0.029875 O\n0.912207 0.825922 0.524446 O\n0.524446 0.912207 0.825922 O\n0.825922 0.524446 0.912207 O\n0.024446 0.325922 0.412207 O\n0.412207 0.024446 0.325922 O\n0.325922 0.412207 0.024446 O\n0.403598 0.815041 0.005954 O\n0.005954 0.403598 0.815041 O\n0.815041 0.005954 0.403598 O\n0.505954 0.315041 0.903598 O\n0.903598 0.505954 0.315041 O\n0.315041 0.903598 0.505954 O\n0.890962 0.321987 0.018579 O\n0.018579 0.890962 0.321987 O\n0.321987 0.018579 0.890962 O\n0.518579 0.821987 0.390962 O\n0.390962 0.518579 0.821987 O\n0.821987 0.390962 0.518579 O\n",
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"elements": [
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],
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"formula_full": "Yb16 S24 O96",
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"energy": -912.89909751,
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"updated_at": "2021-11-28T01:39:05.348000Z",
"spacegroup": 161
},
{
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"id": "mp-1100068",
"created_at": "2022-09-04T14:46:22.419882Z",
"structure_string": "Ba4 Sr28 Co20 Cu12 O80\n1.0\n0.072370 0.011540 11.018938\n11.079188 -0.006791 0.075912\n-5.584757 16.171436 -5.532973\nBa Sr Co Cu O\n4 28 20 12 80\ndirect\n0.309307 0.063377 0.118715 Ba\n0.310992 0.561054 0.117311 Ba\n0.809379 0.058240 0.119072 Ba\n0.055499 0.804763 0.114877 Ba\n0.308383 0.060992 0.614382 Sr\n0.309920 0.558737 0.613862 Sr\n0.806297 0.062092 0.613196 Sr\n0.805629 0.558832 0.111615 Sr\n0.807385 0.557574 0.613697 Sr\n0.198402 0.441691 0.391369 Sr\n0.192921 0.440162 0.883922 Sr\n0.196300 0.938819 0.391990 Sr\n0.195235 0.941653 0.884684 Sr\n0.691880 0.439590 0.387443 Sr\n0.691955 0.438045 0.883719 Sr\n0.694172 0.943140 0.386380 Sr\n0.690873 0.939412 0.885245 Sr\n0.056634 0.301367 0.108406 Sr\n0.056031 0.302722 0.613819 Sr\n0.056847 0.805364 0.614365 Sr\n0.554456 0.303370 0.111582 Sr\n0.559746 0.304794 0.613676 Sr\n0.559380 0.803936 0.112675 Sr\n0.557801 0.805700 0.614405 Sr\n0.444806 0.202427 0.391487 Sr\n0.444257 0.192641 0.884101 Sr\n0.445961 0.698516 0.390408 Sr\n0.442079 0.696997 0.883887 Sr\n0.946341 0.196480 0.390272 Sr\n0.943750 0.193339 0.883497 Sr\n0.944883 0.701592 0.390618 Sr\n0.941620 0.694323 0.883150 Sr\n0.991045 0.991969 0.982001 Co\n0.003848 0.003557 0.502883 Co\n0.993274 0.493052 0.986377 Co\n0.007016 0.503756 0.508360 Co\n0.496869 0.997821 0.993406 Co\n0.502025 0.002575 0.501758 Co\n0.495881 0.494069 0.987272 Co\n0.500523 0.500883 0.502962 Co\n0.243636 0.244925 0.990614 Co\n0.256752 0.256368 0.510969 Co\n0.246437 0.748210 0.989971 Co\n0.256310 0.755367 0.510450 Co\n0.748465 0.245720 0.990603 Co\n0.751758 0.251475 0.500940 Co\n0.745317 0.745678 0.989689 Co\n0.755829 0.754792 0.507726 Co\n0.118445 0.094981 0.257479 Co\n0.107525 0.586651 0.250893 Co\n0.621950 0.595108 0.253257 Co\n0.863213 0.406578 0.250443 Co\n0.113598 0.098483 0.748600 Cu\n0.114734 0.598703 0.748433 Cu\n0.618079 0.103676 0.253362 Cu\n0.615170 0.098244 0.749068 Cu\n0.612812 0.598657 0.748726 Cu\n0.357349 0.407512 0.253473 Cu\n0.363535 0.400685 0.749268 Cu\n0.371483 0.903151 0.255662 Cu\n0.362951 0.899989 0.748728 Cu\n0.862443 0.399945 0.748779 Cu\n0.862070 0.887727 0.253407 Cu\n0.862428 0.900101 0.747324 Cu\n0.128441 0.128145 0.495661 O\n0.115640 0.118535 0.990230 O\n0.133260 0.632229 0.496000 O\n0.110459 0.612938 0.989179 O\n0.631592 0.134228 0.496812 O\n0.613927 0.114604 0.993205 O\n0.633544 0.634031 0.495858 O\n0.612898 0.612648 0.991890 O\n0.131898 0.367167 0.996974 O\n0.123741 0.383859 0.506675 O\n0.129477 0.867623 0.996696 O\n0.121061 0.883788 0.506478 O\n0.636205 0.368091 0.003216 O\n0.622979 0.387142 0.504919 O\n0.628603 0.862907 0.999033 O\n0.621843 0.886293 0.506647 O\n0.380161 0.117693 0.497288 O\n0.366656 0.132722 0.993272 O\n0.384056 0.619291 0.498031 O\n0.364944 0.630448 0.991660 O\n0.880111 0.114363 0.497795 O\n0.866484 0.127187 0.991404 O\n0.881922 0.612598 0.494742 O\n0.859974 0.624572 0.991130 O\n0.387056 0.384825 0.999248 O\n0.377602 0.377105 0.509274 O\n0.383471 0.884316 0.998678 O\n0.370320 0.872083 0.507078 O\n0.885143 0.384004 0.000784 O\n0.872583 0.369901 0.505833 O\n0.877196 0.878258 0.996768 O\n0.871318 0.871575 0.507920 O\n0.084837 0.107243 0.156426 O\n0.076292 0.085205 0.637644 O\n0.074383 0.582818 0.145049 O\n0.074960 0.585056 0.635121 O\n0.571901 0.088024 0.140978 O\n0.575301 0.086735 0.636875 O\n0.587565 0.597638 0.149099 O\n0.575874 0.586307 0.637783 O\n0.435779 0.418500 0.364967 O\n0.439406 0.411645 0.860748 O\n0.439492 0.914844 0.367409 O\n0.437335 0.915954 0.860915 O\n0.939175 0.402022 0.354143 O\n0.935858 0.412293 0.860522 O\n0.937719 0.913980 0.365783 O\n0.936206 0.913467 0.858217 O\n0.326294 0.319613 0.140385 O\n0.323710 0.302233 0.638118 O\n0.331999 0.816496 0.142143 O\n0.324859 0.800301 0.636606 O\n0.833371 0.312228 0.142783 O\n0.823764 0.303721 0.637315 O\n0.818675 0.801262 0.140763 O\n0.824655 0.798662 0.635982 O\n0.196362 0.208220 0.356694 O\n0.189294 0.196508 0.860267 O\n0.190662 0.697358 0.352712 O\n0.188858 0.698691 0.861141 O\n0.694276 0.198646 0.365222 O\n0.688484 0.197540 0.863010 O\n0.695599 0.703882 0.356801 O\n0.685820 0.695472 0.860591 O\n0.464572 0.052248 0.262704 O\n0.450535 0.049936 0.748360 O\n0.463491 0.548767 0.260342 O\n0.449768 0.551987 0.748905 O\n0.966300 0.046283 0.260511 O\n0.949792 0.051802 0.747554 O\n0.934808 0.566539 0.253045 O\n0.950586 0.550746 0.748861 O\n0.178853 0.428122 0.250632 O\n0.198896 0.444942 0.748345 O\n0.205377 0.954436 0.259123 O\n0.196062 0.939168 0.748825 O\n0.690040 0.433024 0.250379 O\n0.696779 0.440913 0.749197 O\n0.701815 0.946794 0.249696 O\n0.699102 0.944413 0.750228 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.2344048621441335,
"density_atomic": 0.07293274707836929,
"volume": 1974.4217209488347,
"volume_molar": 8.25711494663564,
"formula_full": "Ba4 Sr28 Co20 Cu12 O80",
"formula_reduced": "BaSr7Co5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -932.80759592,
"energy_per_atom": -6.477830527222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -845.08759592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.58742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.174000Z",
"spacegroup": 1
}
]
}