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{
"id": "mp-1206645",
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{
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"structure_string": "P24 O24 F36\n1.0\n6.617468 -11.461791 0.000000\n6.617468 11.461791 0.000000\n0.000000 0.000000 9.540300\nP O F\n24 24 36\ndirect\n0.333333 0.666667 0.966952 P\n0.883393 0.435493 0.352326 P\n0.000000 0.000000 0.421459 P\n0.551209 0.763053 0.785744 P\n0.939084 0.788064 0.099543 P\n0.211844 0.763053 0.285744 P\n0.211844 0.448791 0.785744 P\n0.883393 0.447900 0.852326 P\n0.666667 0.333333 0.532272 P\n0.666667 0.333333 0.032272 P\n0.939084 0.151020 0.599543 P\n0.552100 0.116607 0.352326 P\n0.848980 0.788064 0.599543 P\n0.552100 0.435493 0.852326 P\n0.564507 0.116607 0.852326 P\n0.211936 0.060916 0.599543 P\n0.211936 0.151020 0.099543 P\n0.848980 0.060916 0.099543 P\n0.333333 0.666667 0.466952 P\n0.551209 0.788156 0.285744 P\n0.236947 0.448791 0.285744 P\n0.564507 0.447900 0.352326 P\n0.000000 0.000000 0.921459 P\n0.236947 0.788156 0.785744 P\n0.644073 0.213183 0.469026 O\n0.569110 0.355927 0.469026 O\n0.921320 0.047723 0.484993 O\n0.302433 0.543938 0.904106 O\n0.786817 0.355927 0.969026 O\n0.126403 0.047723 0.984993 O\n0.302433 0.758494 0.404106 O\n0.241506 0.543938 0.404106 O\n0.644073 0.430890 0.969026 O\n0.456062 0.697567 0.404106 O\n0.921320 0.873597 0.984993 O\n0.786817 0.430890 0.469026 O\n0.333333 0.666667 0.121732 O\n0.456062 0.758494 0.904106 O\n0.126403 0.078680 0.484993 O\n0.952277 0.078680 0.984993 O\n0.000000 0.000000 0.766775 O\n0.666667 0.333333 0.187039 O\n0.241506 0.697567 0.904106 O\n0.333333 0.666667 0.621732 O\n0.000000 0.000000 0.266775 O\n0.569110 0.213183 0.969026 O\n0.666667 0.333333 0.687039 O\n0.952277 0.873597 0.484993 O\n0.451223 0.099569 0.770398 F\n0.820223 0.747096 0.182253 F\n0.510105 0.005687 0.453665 F\n0.994313 0.504418 0.453665 F\n0.926873 0.179777 0.182253 F\n0.169642 0.832672 0.886154 F\n0.123945 0.432184 0.204798 F\n0.663030 0.830358 0.886154 F\n0.663030 0.832672 0.386154 F\n0.510105 0.504418 0.953665 F\n0.323114 0.109877 0.497686 F\n0.451223 0.351654 0.270398 F\n0.648346 0.099569 0.270398 F\n0.890123 0.213237 0.497686 F\n0.323114 0.213237 0.997686 F\n0.495582 0.005687 0.953665 F\n0.495582 0.489895 0.453665 F\n0.994313 0.489895 0.953665 F\n0.567816 0.691762 0.204798 F\n0.890123 0.676886 0.997686 F\n0.252904 0.179777 0.682253 F\n0.786763 0.109877 0.997686 F\n0.167328 0.336970 0.886154 F\n0.169642 0.336970 0.386154 F\n0.252904 0.073127 0.182253 F\n0.926873 0.747096 0.682253 F\n0.900431 0.351654 0.770398 F\n0.123945 0.691762 0.704798 F\n0.167328 0.830358 0.386154 F\n0.567816 0.876055 0.704798 F\n0.308238 0.876055 0.204798 F\n0.648346 0.548777 0.770398 F\n0.786763 0.676886 0.497686 F\n0.820223 0.073127 0.682253 F\n0.900431 0.548777 0.270398 F\n0.308238 0.432184 0.704798 F\n",
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"energy": -528.26133704,
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{
"id": "mp-1112654",
"created_at": "2022-09-04T14:45:54.049835Z",
"structure_string": "Cs3 Al1 I6\n1.0\n0.000000 6.396422 6.396422\n6.396422 0.000000 6.396422\n6.396422 6.396422 0.000000\nCs Al I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Al\n0.782636 0.217364 0.217364 I\n0.217364 0.217364 0.782636 I\n0.217364 0.782636 0.782636 I\n0.217364 0.782636 0.217364 I\n0.782636 0.217364 0.782636 I\n0.782636 0.782636 0.217364 I\n",
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"volume": 523.409162228414,
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"formula_full": "Cs3 Al1 I6",
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{
"id": "mp-1215390",
"created_at": "2022-09-04T14:45:54.605672Z",
"structure_string": "Zr4 Br4 O1\n1.0\n19.634526 -1.806317 0.000000\n19.634526 1.806317 0.000000\n19.468350 0.000000 3.124216\nZr Br O\n4 4 1\ndirect\n0.896893 0.896893 0.896893 Zr\n0.395311 0.395311 0.395311 Zr\n0.603261 0.603261 0.603261 Zr\n0.104162 0.104162 0.104162 Zr\n0.301724 0.301724 0.301724 Br\n0.804411 0.804411 0.804411 Br\n0.198419 0.198419 0.198419 Br\n0.696399 0.696399 0.696399 Br\n0.431921 0.431921 0.431921 O\n",
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{
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"structure_string": "H64 C24 S8 N16\n1.0\n6.364788 0.000000 0.000000\n0.000000 11.864670 0.000000\n0.000000 0.000000 15.116798\nH C S N\n64 24 8 16\ndirect\n0.267148 0.991207 0.197218 H\n0.283097 0.303098 0.137303 H\n0.369859 0.924463 0.960441 H\n0.732852 0.491207 0.302782 H\n0.232852 0.008793 0.697218 H\n0.948975 0.916477 0.785807 H\n0.216903 0.696902 0.637303 H\n0.325017 0.925934 0.607347 H\n0.449509 0.742551 0.852372 H\n0.716903 0.803098 0.362697 H\n0.050491 0.257449 0.352372 H\n0.551025 0.416477 0.785807 H\n0.856197 0.126174 0.089374 H\n0.143803 0.626174 0.410626 H\n0.948975 0.583523 0.285807 H\n0.550491 0.242551 0.647628 H\n0.051025 0.083523 0.214193 H\n0.585621 0.818677 0.258844 H\n0.767148 0.508793 0.802782 H\n0.856197 0.373826 0.589374 H\n0.949509 0.742551 0.647628 H\n0.216903 0.803098 0.137303 H\n0.643803 0.873826 0.589374 H\n0.414379 0.181323 0.741156 H\n0.767148 0.991207 0.302782 H\n0.630141 0.424463 0.539559 H\n0.643803 0.626174 0.089374 H\n0.051025 0.416477 0.714193 H\n0.551025 0.083523 0.285807 H\n0.143803 0.873826 0.910626 H\n0.914379 0.181323 0.758844 H\n0.174983 0.074066 0.107347 H\n0.783097 0.196902 0.862697 H\n0.085621 0.681323 0.741156 H\n0.356197 0.373826 0.910626 H\n0.869859 0.924463 0.539559 H\n0.085621 0.818677 0.241156 H\n0.674983 0.074066 0.392653 H\n0.716903 0.696902 0.862697 H\n0.050491 0.242551 0.852372 H\n0.130141 0.424463 0.960441 H\n0.914379 0.318677 0.258844 H\n0.356197 0.126174 0.410626 H\n0.448975 0.916477 0.714193 H\n0.449509 0.757449 0.352372 H\n0.174983 0.425934 0.607347 H\n0.283097 0.196902 0.637303 H\n0.732852 0.008793 0.802782 H\n0.869859 0.575537 0.039559 H\n0.630141 0.075537 0.039559 H\n0.550491 0.257449 0.147628 H\n0.949509 0.757449 0.147628 H\n0.825017 0.925934 0.892653 H\n0.674983 0.425934 0.892653 H\n0.267148 0.508793 0.697218 H\n0.448975 0.583523 0.214193 H\n0.783097 0.303098 0.362697 H\n0.130141 0.075537 0.460441 H\n0.232852 0.491207 0.197218 H\n0.414379 0.318677 0.241156 H\n0.369859 0.575537 0.460441 H\n0.585621 0.681323 0.758844 H\n0.325017 0.574066 0.107347 H\n0.825017 0.574066 0.392653 H\n0.689412 0.049019 0.596421 C\n0.189412 0.049019 0.903579 C\n0.064117 0.820838 0.168727 C\n0.810588 0.950981 0.096421 C\n0.626464 0.473732 0.833657 C\n0.564117 0.679162 0.831273 C\n0.310588 0.950981 0.403579 C\n0.810588 0.549019 0.596421 C\n0.373536 0.973732 0.666343 C\n0.873536 0.973732 0.833657 C\n0.064117 0.679162 0.668727 C\n0.126464 0.473732 0.666343 C\n0.935883 0.179162 0.831273 C\n0.189412 0.450981 0.403579 C\n0.435883 0.320838 0.168727 C\n0.126464 0.026268 0.166343 C\n0.435883 0.179162 0.668727 C\n0.564117 0.820838 0.331273 C\n0.310588 0.549019 0.903579 C\n0.626464 0.026268 0.333657 C\n0.373536 0.526268 0.166343 C\n0.689412 0.450981 0.096421 C\n0.935883 0.320838 0.331273 C\n0.873536 0.526268 0.333657 C\n0.357424 0.153074 0.936793 S\n0.357424 0.346926 0.436793 S\n0.857424 0.153074 0.563207 S\n0.142576 0.846926 0.436793 S\n0.642576 0.846926 0.063207 S\n0.142576 0.653074 0.936793 S\n0.642576 0.653074 0.563207 S\n0.857424 0.346926 0.063207 S\n0.510281 0.432349 0.142489 N\n0.738374 0.558922 0.076213 N\n0.489719 0.567651 0.857511 N\n0.238374 0.941078 0.923787 N\n0.010281 0.432349 0.357511 N\n0.989719 0.567651 0.642489 N\n0.238374 0.558922 0.423787 N\n0.261626 0.058922 0.423787 N\n0.510281 0.067651 0.642489 N\n0.989719 0.932349 0.142489 N\n0.761626 0.058922 0.076213 N\n0.010281 0.067651 0.857511 N\n0.489719 0.932349 0.357511 N\n0.761626 0.441078 0.576213 N\n0.738374 0.941078 0.576213 N\n0.261626 0.441078 0.923787 N\n",
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{
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"structure_string": "K4 Sm4 Se8 O32\n1.0\n7.437185 0.000000 0.000000\n0.000000 8.926707 0.000000\n0.000000 0.292647 11.084959\nK Sm Se O\n4 4 8 32\ndirect\n0.352274 0.435823 0.840000 K\n0.647726 0.564177 0.160000 K\n0.852274 0.564177 0.660000 K\n0.147726 0.435823 0.340000 K\n0.166505 0.945714 0.848173 Sm\n0.833495 0.054286 0.151827 Sm\n0.666505 0.054286 0.651827 Sm\n0.333495 0.945714 0.348173 Sm\n0.165503 0.187892 0.607337 Se\n0.834497 0.812108 0.392663 Se\n0.665503 0.812108 0.892663 Se\n0.334497 0.187892 0.107337 Se\n0.341154 0.725148 0.589229 Se\n0.658846 0.274852 0.410771 Se\n0.841154 0.274852 0.910771 Se\n0.158846 0.725148 0.089229 Se\n0.826766 0.874587 0.532915 O\n0.173234 0.125413 0.467085 O\n0.326766 0.125413 0.967085 O\n0.673234 0.874587 0.032915 O\n0.501780 0.907473 0.815020 O\n0.498220 0.092527 0.184980 O\n0.001780 0.092527 0.684980 O\n0.998220 0.907473 0.315020 O\n0.143905 0.370806 0.603981 O\n0.856095 0.629194 0.396019 O\n0.643905 0.629194 0.896019 O\n0.356095 0.370806 0.103981 O\n0.253815 0.705133 0.952704 O\n0.746185 0.294867 0.047296 O\n0.753815 0.294867 0.547296 O\n0.246185 0.705133 0.452704 O\n0.448316 0.889770 0.556194 O\n0.551684 0.110230 0.443806 O\n0.948316 0.110230 0.943806 O\n0.051684 0.889770 0.056194 O\n0.480024 0.592144 0.632533 O\n0.519976 0.407856 0.367467 O\n0.980024 0.407856 0.867467 O\n0.019976 0.592144 0.132533 O\n0.842909 0.863246 0.803287 O\n0.157091 0.136754 0.196713 O\n0.342909 0.136754 0.696713 O\n0.657091 0.863246 0.303287 O\n0.182268 0.754657 0.693777 O\n0.817732 0.245343 0.306223 O\n0.682268 0.245343 0.806223 O\n0.317732 0.754657 0.193777 O\n",
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{
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"structure_string": "Al4 Zn4 S10\n1.0\n6.197107 0.000000 0.000000\n0.000000 6.576370 0.000000\n0.000000 3.283770 9.438233\nAl Zn S\n4 4 10\ndirect\n0.877972 0.159678 0.500223 Al\n0.874310 0.371783 0.103221 Al\n0.374310 0.628217 0.896779 Al\n0.377972 0.840322 0.499777 Al\n0.880521 0.967349 0.890539 Zn\n0.866283 0.762700 0.306396 Zn\n0.380521 0.032651 0.109461 Zn\n0.366283 0.237300 0.693604 Zn\n0.494956 0.956853 0.901325 S\n0.498634 0.573403 0.698058 S\n0.509321 0.163073 0.497144 S\n0.491375 0.760272 0.309032 S\n0.506628 0.377773 0.094024 S\n0.994956 0.043147 0.098675 S\n0.006628 0.622227 0.905976 S\n0.991375 0.239728 0.690968 S\n0.009321 0.836927 0.502856 S\n0.998634 0.426597 0.301942 S\n",
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