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{
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"results": [
{
"id": "mp-1219895",
"created_at": "2022-09-04T14:39:40.127351Z",
"structure_string": "Rb15 Bi3 I30 O6\n1.0\n8.404943 -11.522702 0.000000\n8.404943 11.522702 0.000000\n-7.392031 0.000000 12.197279\nRb Bi I O\n15 3 30 6\ndirect\n0.019822 0.237642 0.237642 Rb\n0.237642 0.237642 0.019822 Rb\n0.237642 0.019822 0.237642 Rb\n0.984293 0.763575 0.763575 Rb\n0.763575 0.763575 0.984293 Rb\n0.763575 0.984293 0.763575 Rb\n0.165145 0.835776 0.500057 Rb\n0.835776 0.500057 0.165145 Rb\n0.500057 0.165145 0.835776 Rb\n0.500057 0.835776 0.165145 Rb\n0.835776 0.165145 0.500057 Rb\n0.165145 0.500057 0.835776 Rb\n0.368102 0.583676 0.583676 Rb\n0.583676 0.583676 0.368102 Rb\n0.583676 0.368102 0.583676 Rb\n0.497275 0.497275 0.996130 Bi\n0.497275 0.996130 0.497275 Bi\n0.996130 0.497275 0.497275 Bi\n0.701140 0.701140 0.198377 I\n0.701140 0.198377 0.701140 I\n0.198377 0.701140 0.701140 I\n0.296088 0.296088 0.801392 I\n0.296088 0.801392 0.296088 I\n0.801392 0.296088 0.296088 I\n0.500385 0.000247 0.000247 I\n0.000247 0.000247 0.500385 I\n0.000247 0.500385 0.000247 I\n0.337700 0.337700 0.337700 I\n0.671941 0.671941 0.671941 I\n0.999748 0.999748 0.999748 I\n0.716618 0.016123 0.016123 I\n0.016123 0.016123 0.716618 I\n0.016123 0.716618 0.016123 I\n0.283441 0.983432 0.983432 I\n0.983432 0.983432 0.283441 I\n0.983432 0.283441 0.983432 I\n0.540555 0.352101 0.111431 I\n0.352101 0.111431 0.540555 I\n0.111431 0.540555 0.352101 I\n0.111431 0.352101 0.540555 I\n0.352101 0.540555 0.111431 I\n0.540555 0.111431 0.352101 I\n0.460181 0.651420 0.889751 I\n0.651420 0.889751 0.460181 I\n0.889751 0.460181 0.651420 I\n0.889751 0.651420 0.460181 I\n0.651420 0.460181 0.889751 I\n0.460181 0.889751 0.651420 I\n0.737335 0.263425 0.000359 O\n0.263425 0.000359 0.737335 O\n0.000359 0.737335 0.263425 O\n0.000359 0.263425 0.737335 O\n0.263425 0.737335 0.000359 O\n0.737335 0.000359 0.263425 O\n",
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],
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"formula_full": "Rb15 Bi3 I30 O6",
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"updated_at": "2021-11-28T01:34:27.708000Z",
"spacegroup": 160
},
{
"id": "mp-772981",
"created_at": "2022-09-04T14:39:30.315588Z",
"structure_string": "Li4 Zn6 Ge12 O32\n1.0\n8.315846 0.000000 0.000000\n0.000000 8.316756 0.000000\n0.000000 0.036642 8.321442\nLi Zn Ge O\n4 6 12 32\ndirect\n0.623918 0.624079 0.376149 Li\n0.750241 0.249098 0.502489 Li\n0.250241 0.750902 0.497511 Li\n0.123918 0.375921 0.623851 Li\n0.998006 0.000687 0.747380 Zn\n0.499508 0.498323 0.748910 Zn\n0.251300 0.250224 0.998327 Zn\n0.751300 0.749776 0.001673 Zn\n0.498006 0.999313 0.252620 Zn\n0.999508 0.501677 0.251090 Zn\n0.625143 0.117765 0.878578 Ge\n0.132340 0.630735 0.867341 Ge\n0.878877 0.369809 0.874142 Ge\n0.632340 0.369265 0.132659 Ge\n0.378877 0.630191 0.125858 Ge\n0.125143 0.882235 0.121422 Ge\n0.115516 0.127881 0.372748 Ge\n0.378450 0.379997 0.378706 Ge\n0.873172 0.883158 0.369932 Ge\n0.373172 0.116842 0.630068 Ge\n0.878450 0.620003 0.621294 Ge\n0.615516 0.872119 0.627252 Ge\n0.103026 0.393623 0.878581 O\n0.639478 0.362258 0.890707 O\n0.111932 0.856694 0.899106 O\n0.637784 0.896257 0.855857 O\n0.395889 0.137999 0.850941 O\n0.854291 0.148745 0.863509 O\n0.352633 0.611799 0.896241 O\n0.888827 0.612459 0.862248 O\n0.137784 0.103743 0.144143 O\n0.388827 0.387541 0.137752 O\n0.611932 0.143306 0.100894 O\n0.852633 0.388201 0.103759 O\n0.139478 0.637742 0.109293 O\n0.354291 0.851255 0.136491 O\n0.603026 0.606377 0.121419 O\n0.895889 0.862001 0.149059 O\n0.360103 0.141670 0.388594 O\n0.897342 0.105817 0.392035 O\n0.142403 0.352949 0.371216 O\n0.607313 0.369301 0.352976 O\n0.370268 0.601074 0.354458 O\n0.877749 0.643703 0.397658 O\n0.110959 0.889839 0.360223 O\n0.648530 0.877380 0.391991 O\n0.148530 0.122620 0.608009 O\n0.610959 0.110161 0.639777 O\n0.377749 0.356297 0.602342 O\n0.870268 0.398926 0.645542 O\n0.107313 0.630699 0.647024 O\n0.642403 0.647051 0.628784 O\n0.397342 0.894183 0.607965 O\n0.860103 0.858330 0.611406 O\n",
"nsites": 54,
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"elements": [
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"Zn",
"Ge",
"O"
],
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"formula_full": "Li4 Zn6 Ge12 O32",
"formula_reduced": "Li2Zn3(Ge3O8)2",
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"energy": -342.36208589,
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"spacegroup": 4
},
{
"id": "mp-15442",
"created_at": "2022-09-04T14:39:42.670429Z",
"structure_string": "Sm6 Si18 Pt30\n1.0\n8.026793 -13.902813 0.000000\n8.026793 13.902813 0.000000\n0.000000 0.000000 4.009167\nSm Si Pt\n6 18 30\ndirect\n0.609399 0.903245 0.250000 Sm\n0.706154 0.609399 0.750000 Sm\n0.903245 0.293846 0.750000 Sm\n0.096755 0.706154 0.250000 Sm\n0.293846 0.390601 0.250000 Sm\n0.390601 0.096755 0.750000 Sm\n0.448992 0.767187 0.750000 Si\n0.626776 0.060905 0.750000 Si\n0.565871 0.626776 0.250000 Si\n0.060905 0.434129 0.250000 Si\n0.939095 0.565871 0.750000 Si\n0.434129 0.373224 0.750000 Si\n0.681805 0.448992 0.250000 Si\n0.767187 0.318195 0.250000 Si\n0.232813 0.681805 0.750000 Si\n0.318195 0.551008 0.750000 Si\n0.551008 0.232813 0.250000 Si\n0.373224 0.939095 0.250000 Si\n0.750910 0.883028 0.750000 Si\n0.883028 0.132118 0.250000 Si\n0.116972 0.867882 0.750000 Si\n0.132118 0.249090 0.750000 Si\n0.249090 0.116972 0.250000 Si\n0.867882 0.750910 0.250000 Si\n0.588475 0.744613 0.750000 Pt\n0.435401 0.665116 0.250000 Pt\n0.229715 0.564599 0.250000 Pt\n0.665116 0.229715 0.750000 Pt\n0.564599 0.334884 0.750000 Pt\n0.334884 0.770285 0.250000 Pt\n0.149678 0.031563 0.750000 Pt\n0.118115 0.149678 0.250000 Pt\n0.031563 0.881885 0.250000 Pt\n0.968437 0.118115 0.750000 Pt\n0.881885 0.850322 0.750000 Pt\n0.850322 0.968437 0.250000 Pt\n0.843861 0.588475 0.250000 Pt\n0.744613 0.156139 0.250000 Pt\n0.255387 0.843861 0.750000 Pt\n0.156139 0.411525 0.750000 Pt\n0.411525 0.255387 0.250000 Pt\n0.465806 0.923529 0.750000 Pt\n0.542277 0.465806 0.250000 Pt\n0.923529 0.457723 0.250000 Pt\n0.076471 0.542277 0.750000 Pt\n0.457723 0.534194 0.750000 Pt\n0.534194 0.076471 0.250000 Pt\n0.724143 0.764620 0.250000 Pt\n0.959523 0.724143 0.750000 Pt\n0.764620 0.040477 0.750000 Pt\n0.235380 0.959523 0.250000 Pt\n0.040477 0.275857 0.250000 Pt\n0.275857 0.235380 0.750000 Pt\n0.770285 0.435401 0.750000 Pt\n",
"nsites": 54,
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"elements": [
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"Si",
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],
"chemical_system": "Pt-Si-Sm",
"density": 13.473174398434617,
"density_atomic": 0.06034827665570156,
"volume": 894.8059993175996,
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"formula_full": "Sm6 Si18 Pt30",
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"spacegroup": 176
},
{
"id": "mp-734042",
"created_at": "2022-09-04T14:39:40.091208Z",
"structure_string": "Mg2 H24 N4 O24\n1.0\n12.695111 0.000000 0.000000\n0.000000 6.239859 0.000000\n0.000000 0.442816 6.587012\nMg H N O\n2 24 4 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.714153 0.927790 0.509925 H\n0.214153 0.072210 0.990075 H\n0.285847 0.072210 0.490075 H\n0.785847 0.927790 0.009925 H\n0.690893 0.181494 0.482446 H\n0.190893 0.818506 0.017554 H\n0.309107 0.818506 0.517554 H\n0.809107 0.181494 0.982446 H\n0.484318 0.633145 0.765372 H\n0.984318 0.366855 0.734628 H\n0.515682 0.366855 0.234628 H\n0.015682 0.633145 0.265372 H\n0.579464 0.599704 0.612606 H\n0.079464 0.400296 0.887394 H\n0.420536 0.400296 0.387394 H\n0.920536 0.599704 0.112606 H\n0.563178 0.806177 0.159365 H\n0.063178 0.193823 0.340635 H\n0.436822 0.193823 0.840635 H\n0.936822 0.806177 0.659365 H\n0.438702 0.803111 0.146178 H\n0.938702 0.196889 0.353822 H\n0.561298 0.196889 0.853822 H\n0.061298 0.803111 0.646178 H\n0.796579 0.529344 0.543551 N\n0.296579 0.470656 0.956449 N\n0.203421 0.470656 0.456449 N\n0.703421 0.529344 0.043551 N\n0.660824 0.037067 0.467981 O\n0.160824 0.962933 0.032019 O\n0.339176 0.962933 0.532019 O\n0.839176 0.037067 0.967981 O\n0.523496 0.698256 0.648920 O\n0.023496 0.301744 0.851080 O\n0.476504 0.301744 0.351080 O\n0.976504 0.698256 0.148920 O\n0.497805 0.856056 0.223310 O\n0.997805 0.143944 0.276690 O\n0.502195 0.143944 0.776690 O\n0.002195 0.856056 0.723310 O\n0.703577 0.461114 0.515039 O\n0.203577 0.538886 0.984961 O\n0.296423 0.538886 0.484961 O\n0.796423 0.461114 0.015039 O\n0.810552 0.724035 0.581882 O\n0.310552 0.275965 0.918118 O\n0.189448 0.275965 0.418118 O\n0.689448 0.724035 0.081882 O\n0.874186 0.403958 0.533516 O\n0.374186 0.596042 0.966484 O\n0.125814 0.596042 0.466484 O\n0.625814 0.403958 0.033516 O\n",
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],
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"density": 1.6319556660271148,
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"volume": 521.7947838079534,
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"formula_full": "Mg2 H24 N4 O24",
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"energy": -307.40393032,
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"spacegroup": 14
},
{
"id": "mp-773039",
"created_at": "2022-09-04T14:39:32.622675Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.462516 0.000000 0.000000\n0.000000 8.456113 0.000000\n0.000000 0.065525 8.461846\nLi Ti Zn O\n4 12 6 32\ndirect\n0.504428 0.746980 0.498011 Li\n0.375429 0.625654 0.874580 Li\n0.875429 0.374346 0.125420 Li\n0.004428 0.253020 0.501989 Li\n0.866199 0.131118 0.865633 Ti\n0.115487 0.123030 0.141044 Ti\n0.372843 0.111284 0.387613 Ti\n0.872843 0.888716 0.612387 Ti\n0.615487 0.876970 0.858956 Ti\n0.366199 0.868882 0.134367 Ti\n0.137916 0.634891 0.618169 Ti\n0.880736 0.624919 0.370968 Ti\n0.625106 0.619130 0.123629 Ti\n0.125106 0.380870 0.876371 Ti\n0.380736 0.375081 0.629032 Ti\n0.637916 0.365109 0.381831 Ti\n0.499041 0.247795 0.003845 Zn\n0.244924 0.001411 0.753790 Zn\n0.744924 0.998589 0.246210 Zn\n0.999041 0.752205 0.996155 Zn\n0.751253 0.505521 0.747990 Zn\n0.251253 0.494479 0.252010 Zn\n0.606151 0.146317 0.359921 O\n0.361778 0.142102 0.607400 O\n0.110023 0.140716 0.887599 O\n0.145541 0.137290 0.354103 O\n0.893699 0.121784 0.110980 O\n0.361145 0.110530 0.136285 O\n0.645053 0.108403 0.887306 O\n0.887049 0.105517 0.643216 O\n0.387049 0.894483 0.356784 O\n0.145053 0.891597 0.112694 O\n0.861145 0.889470 0.863715 O\n0.393699 0.878216 0.889020 O\n0.645541 0.862710 0.645897 O\n0.610023 0.859284 0.112401 O\n0.861778 0.857898 0.392600 O\n0.106151 0.853683 0.640079 O\n0.388352 0.641812 0.127021 O\n0.628668 0.640201 0.894911 O\n0.888763 0.637172 0.609198 O\n0.861876 0.628458 0.142248 O\n0.105440 0.611737 0.390841 O\n0.640690 0.609313 0.356823 O\n0.355603 0.609195 0.622988 O\n0.121824 0.605807 0.861715 O\n0.621824 0.394193 0.138285 O\n0.855603 0.390805 0.377012 O\n0.140690 0.390687 0.643177 O\n0.605440 0.388263 0.609159 O\n0.361876 0.371542 0.857752 O\n0.388763 0.362828 0.390802 O\n0.128668 0.359799 0.105089 O\n0.888352 0.358188 0.872979 O\n",
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"elements": [
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],
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"formula_full": "Li4 Ti12 Zn6 O32",
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},
{
"id": "mp-1195166",
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"structure_string": "Ta14 Bi2 O38\n1.0\n3.136520 -5.432612 0.000000\n3.136520 5.432612 0.000000\n0.000000 0.000000 20.217330\nTa Bi O\n14 2 38\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.667244 0.693610 0.843725 Ta\n0.306390 0.973634 0.843725 Ta\n0.026366 0.332756 0.843725 Ta\n0.667244 0.693610 0.656275 Ta\n0.306390 0.973634 0.656275 Ta\n0.026366 0.332756 0.656275 Ta\n0.667244 0.973634 0.343725 Ta\n0.306390 0.332756 0.343725 Ta\n0.026366 0.693610 0.343725 Ta\n0.667244 0.973634 0.156275 Ta\n0.306390 0.332756 0.156275 Ta\n0.026366 0.693610 0.156275 Ta\n0.333333 0.666667 0.000000 Bi\n0.333333 0.666667 0.500000 Bi\n0.666800 0.086280 0.846557 O\n0.913720 0.580520 0.846557 O\n0.419480 0.333200 0.846557 O\n0.666800 0.086280 0.653443 O\n0.913720 0.580520 0.653443 O\n0.419480 0.333200 0.653443 O\n0.666800 0.580520 0.346557 O\n0.913720 0.333200 0.346557 O\n0.419480 0.086280 0.346557 O\n0.666800 0.580520 0.153443 O\n0.913720 0.333200 0.153443 O\n0.419480 0.086280 0.153443 O\n0.000000 0.000000 0.832837 O\n0.000000 0.000000 0.667163 O\n0.000000 0.000000 0.332837 O\n0.000000 0.000000 0.167163 O\n0.333333 0.666667 0.866346 O\n0.333333 0.666667 0.633654 O\n0.333333 0.666667 0.366346 O\n0.333333 0.666667 0.133654 O\n0.625093 0.707888 0.750000 O\n0.292112 0.917205 0.750000 O\n0.082795 0.374907 0.750000 O\n0.625093 0.917205 0.250000 O\n0.292112 0.374907 0.250000 O\n0.082795 0.707888 0.250000 O\n0.716003 0.761657 0.943522 O\n0.238343 0.954346 0.943522 O\n0.045654 0.283997 0.943522 O\n0.716003 0.761657 0.556478 O\n0.238343 0.954346 0.556478 O\n0.045654 0.283997 0.556478 O\n0.716003 0.954346 0.443522 O\n0.238343 0.283997 0.443522 O\n0.045654 0.761657 0.443522 O\n0.716003 0.954346 0.056478 O\n0.238343 0.283997 0.056478 O\n0.045654 0.761657 0.056478 O\n",
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],
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"id": "mp-31135",
"created_at": "2022-09-04T14:41:14.581391Z",
"structure_string": "Si38 Te16\n1.0\n7.487023 -7.440706 0.000000\n7.487023 7.440706 0.000000\n0.092347 0.000000 10.555145\nSi Te\n38 16\ndirect\n0.530158 0.618292 0.168527 Si\n0.618292 0.168527 0.530158 Si\n0.168527 0.530158 0.618292 Si\n0.668527 0.118292 0.030158 Si\n0.856626 0.856626 0.856626 Si\n0.356626 0.356626 0.356626 Si\n0.118292 0.030158 0.668527 Si\n0.030158 0.668527 0.118292 Si\n0.426429 0.417971 0.149870 Si\n0.417971 0.149870 0.426429 Si\n0.149870 0.426429 0.417971 Si\n0.649870 0.917971 0.926429 Si\n0.917971 0.926429 0.649870 Si\n0.926429 0.649870 0.917971 Si\n0.503599 0.388733 0.817906 Si\n0.388733 0.817906 0.503599 Si\n0.817906 0.503599 0.388733 Si\n0.317906 0.888733 0.003599 Si\n0.992057 0.503025 0.758022 Si\n0.758022 0.992057 0.503025 Si\n0.503025 0.758022 0.992057 Si\n0.003025 0.492057 0.258022 Si\n0.258022 0.003025 0.492057 Si\n0.492057 0.258022 0.003025 Si\n0.165259 0.174326 0.830702 Si\n0.830702 0.165259 0.174325 Si\n0.174326 0.830702 0.165259 Si\n0.674326 0.665259 0.330702 Si\n0.330702 0.674326 0.665259 Si\n0.665259 0.330702 0.674325 Si\n0.980223 0.319217 0.113895 Si\n0.113895 0.980223 0.319217 Si\n0.319217 0.113895 0.980223 Si\n0.819217 0.480223 0.613895 Si\n0.613895 0.819217 0.480223 Si\n0.480223 0.613895 0.819217 Si\n0.003599 0.317906 0.888733 Si\n0.888733 0.003599 0.317906 Si\n0.309176 0.316557 0.682554 Te\n0.316557 0.682554 0.309176 Te\n0.682554 0.309176 0.316557 Te\n0.182554 0.816557 0.809176 Te\n0.816557 0.809176 0.182554 Te\n0.809176 0.182554 0.816557 Te\n0.005204 0.246594 0.509320 Te\n0.246594 0.509320 0.005204 Te\n0.509320 0.005204 0.246594 Te\n0.009320 0.746594 0.505204 Te\n0.746594 0.505204 0.009320 Te\n0.505204 0.009320 0.746594 Te\n0.687842 0.687842 0.687842 Te\n0.187842 0.187842 0.187842 Te\n0.500046 0.500046 0.500046 Te\n0.000046 0.000046 0.000046 Te\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Si",
"Te"
],
"chemical_system": "Si-Te",
"density": 4.389663345152595,
"density_atomic": 0.045917289980422604,
"volume": 1176.0275927221219,
"volume_molar": 13.115192038919574,
"formula_full": "Si38 Te16",
"formula_reduced": "Si19Te8",
"formula_anonymous": "A8B19",
"energy": -261.34057926,
"energy_per_atom": -4.839640356666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.58857926,
"band_gap": 0.8865999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.730000Z",
"spacegroup": 161
}
]
}