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{
"id": "mp-10967",
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"structure_string": "Cd1 Cu2 Ge1 Se4\n1.0\n-2.917194 2.917194 5.617492\n2.917194 -2.917194 5.617492\n2.917194 2.917194 -5.617492\nCd Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.404615 0.867695 0.000000 Se\n0.595385 0.595385 0.463081 Se\n0.132305 0.132305 0.536919 Se\n0.867695 0.404615 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:48:08.654235Z",
"structure_string": "Cu12 P48 I12\n1.0\n13.957393 0.000000 0.000000\n0.000000 9.841236 0.000000\n0.000000 4.309782 12.443573\nCu P I\n12 48 12\ndirect\n0.040432 0.790791 0.848086 Cu\n0.107630 0.005744 0.076439 Cu\n0.317403 0.904401 0.938738 Cu\n0.763684 0.795083 0.709938 Cu\n0.540432 0.209209 0.151914 Cu\n0.817403 0.095599 0.061262 Cu\n0.213716 0.789022 0.512312 Cu\n0.489721 0.793583 0.642266 Cu\n0.989721 0.206417 0.357734 Cu\n0.607630 0.994256 0.923561 Cu\n0.263684 0.204917 0.290062 Cu\n0.713716 0.210978 0.487688 Cu\n0.118991 0.589323 0.558237 P\n0.393562 0.308374 0.511928 P\n0.060174 0.385858 0.902542 P\n0.197164 0.385437 0.652181 P\n0.730045 0.450469 0.662516 P\n0.798234 0.675884 0.031421 P\n0.344697 0.467047 0.590305 P\n0.135085 0.590726 0.898384 P\n0.994500 0.307741 0.174764 P\n0.522856 0.456303 0.859979 P\n0.912376 0.466729 0.923518 P\n0.171431 0.563944 0.068367 P\n0.494500 0.692259 0.825236 P\n0.281378 0.546402 0.850677 P\n0.363237 0.695277 0.922251 P\n0.719353 0.667008 0.881616 P\n0.473428 0.458633 0.369961 P\n0.807698 0.349619 0.553757 P\n0.219353 0.332992 0.118384 P\n0.230045 0.549531 0.337484 P\n0.091917 0.233464 0.070465 P\n0.863237 0.304723 0.077749 P\n0.037709 0.330038 0.467663 P\n0.560174 0.614142 0.097458 P\n0.844697 0.532953 0.409695 P\n0.591917 0.766536 0.929535 P\n0.412376 0.533271 0.076482 P\n0.167073 0.231403 0.560003 P\n0.973428 0.541367 0.630039 P\n0.455829 0.681026 0.379578 P\n0.581672 0.435920 0.598102 P\n0.307698 0.650381 0.446243 P\n0.947142 0.648745 0.981072 P\n0.022856 0.543697 0.140021 P\n0.618991 0.410677 0.441763 P\n0.955829 0.318974 0.620422 P\n0.671431 0.436056 0.931633 P\n0.635085 0.409274 0.101616 P\n0.537709 0.669962 0.532337 P\n0.447142 0.351255 0.018928 P\n0.260329 0.314348 0.417702 P\n0.298234 0.324116 0.968579 P\n0.760329 0.685652 0.582298 P\n0.081672 0.564080 0.401898 P\n0.781378 0.453598 0.149323 P\n0.667073 0.768597 0.439997 P\n0.893562 0.691626 0.488072 P\n0.697164 0.614563 0.347819 P\n0.941286 0.896783 0.675099 I\n0.814715 0.103896 0.369721 I\n0.281954 0.901768 0.137733 I\n0.138727 0.003014 0.871915 I\n0.441286 0.103217 0.324901 I\n0.638727 0.996986 0.128085 I\n0.441321 0.110647 0.846909 I\n0.941321 0.889353 0.153091 I\n0.314715 0.896104 0.630279 I\n0.626530 0.997391 0.633095 I\n0.781954 0.098232 0.862267 I\n0.126530 0.002609 0.366905 I\n",
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"formula_full": "Cu12 P48 I12",
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"spacegroup": 4
},
{
"id": "mp-1095690",
"created_at": "2022-09-04T14:48:08.673822Z",
"structure_string": "Tm8 Au4\n1.0\n4.873635 0.000000 0.000000\n0.000000 7.024563 0.000000\n0.000000 0.000000 8.825597\nTm Au\n8 4\ndirect\n0.250000 0.849617 0.923722 Tm\n0.250000 0.349617 0.576278 Tm\n0.750000 0.150383 0.076278 Tm\n0.750000 0.650383 0.423722 Tm\n0.250000 0.481441 0.178879 Tm\n0.250000 0.981441 0.321121 Tm\n0.750000 0.518559 0.821121 Tm\n0.750000 0.018559 0.678879 Tm\n0.250000 0.256303 0.897700 Au\n0.250000 0.756303 0.602300 Au\n0.750000 0.743697 0.102300 Au\n0.750000 0.243697 0.397700 Au\n",
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"density": 11.757432524111614,
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{
"id": "mp-720817",
"created_at": "2022-09-04T14:48:12.068731Z",
"structure_string": "Mg4 As4 H60 O44\n1.0\n13.220680 3.342800 0.000000\n-13.220680 3.342800 0.000000\n0.000000 1.112573 11.401727\nMg As H O\n4 4 60 44\ndirect\n0.720234 0.279766 0.250000 Mg\n0.553813 0.446187 0.750000 Mg\n0.446187 0.553813 0.250000 Mg\n0.279766 0.720234 0.750000 Mg\n0.970060 0.161362 0.958134 As\n0.838638 0.029940 0.541866 As\n0.161362 0.970060 0.458134 As\n0.029940 0.838638 0.041866 As\n0.806626 0.776874 0.319835 H\n0.742825 0.674354 0.201051 H\n0.924774 0.692236 0.823133 H\n0.936015 0.699653 0.685508 H\n0.846408 0.549146 0.368485 H\n0.984504 0.546260 0.627747 H\n0.880156 0.379235 0.858246 H\n0.919304 0.300139 0.838572 H\n0.826024 0.215442 0.393505 H\n0.733882 0.635187 0.535201 H\n0.667765 0.403587 0.121806 H\n0.606127 0.482238 0.991349 H\n0.596413 0.332235 0.378194 H\n0.707545 0.369031 0.850998 H\n0.000000 0.000000 0.000000 H\n0.784558 0.173976 0.106495 H\n0.670492 0.294263 0.981199 H\n0.876264 0.123736 0.750000 H\n0.705737 0.329508 0.518801 H\n0.000000 0.000000 0.500000 H\n0.630969 0.292455 0.649002 H\n0.517762 0.393873 0.508651 H\n0.450854 0.153592 0.131515 H\n0.364813 0.266118 0.964799 H\n0.692236 0.924774 0.323133 H\n0.699653 0.936015 0.185508 H\n0.325646 0.257175 0.298949 H\n0.699861 0.080696 0.661428 H\n0.620765 0.119844 0.641754 H\n0.546260 0.984504 0.127747 H\n0.776874 0.806626 0.819835 H\n0.223126 0.193374 0.180165 H\n0.453740 0.015496 0.872253 H\n0.379235 0.880156 0.358246 H\n0.300139 0.919304 0.338572 H\n0.674354 0.742825 0.701051 H\n0.300347 0.063985 0.814492 H\n0.307764 0.075226 0.676867 H\n0.635187 0.733882 0.035201 H\n0.549146 0.846408 0.868485 H\n0.482238 0.606127 0.491349 H\n0.369031 0.707545 0.350998 H\n0.294263 0.670492 0.481199 H\n0.123736 0.876264 0.250000 H\n0.329508 0.705737 0.018801 H\n0.215442 0.826024 0.893505 H\n0.292455 0.630969 0.149002 H\n0.403587 0.667765 0.621806 H\n0.393873 0.517762 0.008651 H\n0.332235 0.596413 0.878194 H\n0.266118 0.364813 0.464799 H\n0.173976 0.784558 0.606495 H\n0.080696 0.699861 0.161428 H\n0.119844 0.620765 0.141754 H\n0.015496 0.453740 0.372253 H\n0.153592 0.450854 0.631515 H\n0.063985 0.300347 0.314492 H\n0.075226 0.307764 0.176867 H\n0.257175 0.325646 0.798949 H\n0.193374 0.223126 0.680165 H\n0.114894 0.034353 0.022834 O\n0.724994 0.716508 0.252961 O\n0.774691 0.610209 0.094776 O\n0.985922 0.423469 0.828329 O\n0.833739 0.611689 0.755783 O\n0.863675 0.317013 0.368268 O\n0.720147 0.395999 0.372182 O\n0.823279 0.086111 0.417408 O\n0.913889 0.176721 0.082592 O\n0.919193 0.180403 0.646681 O\n0.034353 0.114894 0.522834 O\n0.601006 0.489828 0.571867 O\n0.685853 0.288781 0.897281 O\n0.604001 0.279853 0.127818 O\n0.711219 0.314147 0.602719 O\n0.510172 0.398994 0.928133 O\n0.682987 0.136325 0.131732 O\n0.819597 0.080807 0.853319 O\n0.389791 0.225309 0.405224 O\n0.283492 0.275006 0.247039 O\n0.423469 0.985922 0.328329 O\n0.611689 0.833739 0.255783 O\n0.388311 0.166261 0.744217 O\n0.576531 0.014078 0.671671 O\n0.716508 0.724994 0.752961 O\n0.610209 0.774691 0.594776 O\n0.180403 0.919193 0.146681 O\n0.317013 0.863675 0.868268 O\n0.489828 0.601006 0.071867 O\n0.288781 0.685853 0.397281 O\n0.395999 0.720147 0.872182 O\n0.314147 0.711219 0.102719 O\n0.398994 0.510172 0.428133 O\n0.965647 0.885106 0.477166 O\n0.080807 0.819597 0.353319 O\n0.086111 0.823279 0.917408 O\n0.176721 0.913889 0.582592 O\n0.279853 0.604001 0.627818 O\n0.136325 0.682987 0.631732 O\n0.166261 0.388311 0.244217 O\n0.014078 0.576531 0.171671 O\n0.225309 0.389791 0.905224 O\n0.275006 0.283492 0.747039 O\n0.885106 0.965647 0.977166 O\n",
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{
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"structure_string": "P8 N8 Cl16\n1.0\n11.403646 0.000000 0.000000\n0.000000 11.403646 0.000000\n0.000000 0.000000 6.329300\nP N Cl\n8 8 16\ndirect\n0.540850 0.331359 0.057109 P\n0.168641 0.040850 0.557109 P\n0.959150 0.168641 0.442891 P\n0.831359 0.959150 0.557109 P\n0.040850 0.831359 0.442891 P\n0.459150 0.668641 0.057109 P\n0.668641 0.540850 0.942891 P\n0.331359 0.459150 0.942891 P\n0.092426 0.130879 0.424825 N\n0.407574 0.369121 0.075175 N\n0.907574 0.869121 0.424825 N\n0.130879 0.907574 0.575175 N\n0.869121 0.092426 0.575175 N\n0.592426 0.630879 0.075175 N\n0.630879 0.407574 0.924825 N\n0.369121 0.592426 0.924825 N\n0.403728 0.694025 0.356689 Cl\n0.550535 0.168809 0.932382 Cl\n0.596272 0.305975 0.356689 Cl\n0.050535 0.668809 0.567618 Cl\n0.694025 0.596272 0.643311 Cl\n0.831191 0.550535 0.067618 Cl\n0.449465 0.831191 0.932382 Cl\n0.805975 0.903728 0.856689 Cl\n0.331191 0.050535 0.432382 Cl\n0.096272 0.805975 0.143311 Cl\n0.668809 0.949465 0.432382 Cl\n0.949465 0.331191 0.567618 Cl\n0.168809 0.449465 0.067618 Cl\n0.194025 0.096272 0.856689 Cl\n0.305975 0.403728 0.643311 Cl\n0.903728 0.194025 0.143311 Cl\n",
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{
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{
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{
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"structure_string": "P4 H48 Pd2 C24 Br4 N12\n1.0\n12.021813 0.000000 0.000000\n0.000000 7.434562 0.000000\n0.000000 6.515796 10.516232\nP H Pd C Br N\n4 48 2 24 4 12\ndirect\n0.674409 0.412242 0.952052 P\n0.825591 0.412242 0.452052 P\n0.325591 0.587758 0.047948 P\n0.174409 0.587758 0.547948 P\n0.660175 0.593321 0.719700 H\n0.839825 0.593321 0.219700 H\n0.339825 0.406679 0.280300 H\n0.160175 0.406679 0.780300 H\n0.615616 0.325303 0.794705 H\n0.884384 0.325303 0.294705 H\n0.384384 0.674697 0.205295 H\n0.115616 0.674697 0.705295 H\n0.824154 0.551063 0.022857 H\n0.675846 0.551063 0.522857 H\n0.175846 0.448937 0.977143 H\n0.324154 0.448937 0.477143 H\n0.788747 0.734038 0.861490 H\n0.711253 0.734038 0.361490 H\n0.211253 0.265962 0.138510 H\n0.288747 0.265962 0.638510 H\n0.673224 0.025219 0.062017 H\n0.826776 0.025219 0.562017 H\n0.326776 0.974781 0.937983 H\n0.173224 0.974781 0.437983 H\n0.752574 0.111929 0.147295 H\n0.747426 0.111929 0.647295 H\n0.247426 0.888071 0.852705 H\n0.252574 0.888071 0.352705 H\n0.854115 0.675936 0.696720 H\n0.645885 0.675936 0.196720 H\n0.145885 0.324064 0.303280 H\n0.354115 0.324064 0.803280 H\n0.953621 0.475324 0.733576 H\n0.546379 0.475324 0.233576 H\n0.046379 0.524676 0.266424 H\n0.453621 0.524676 0.766424 H\n0.935728 0.248497 0.079437 H\n0.564272 0.248497 0.579437 H\n0.064272 0.751503 0.920563 H\n0.435728 0.751503 0.420563 H\n0.003457 0.223620 0.960174 H\n0.496543 0.223620 0.460174 H\n0.996543 0.776380 0.039826 H\n0.503457 0.776380 0.539826 H\n0.893881 0.105180 0.838751 H\n0.606119 0.105180 0.338751 H\n0.106119 0.894820 0.161249 H\n0.393881 0.894820 0.661249 H\n0.750334 0.043897 0.877135 H\n0.749666 0.043897 0.377135 H\n0.249666 0.956103 0.122865 H\n0.250334 0.956103 0.622865 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.680047 0.429559 0.795347 C\n0.819953 0.429559 0.295347 C\n0.319953 0.570441 0.204653 C\n0.180047 0.570441 0.704653 C\n0.804650 0.566095 0.931662 C\n0.695350 0.566095 0.431662 C\n0.195350 0.433905 0.068338 C\n0.304650 0.433905 0.568338 C\n0.735576 0.140883 0.052040 C\n0.764424 0.140883 0.552040 C\n0.264424 0.859117 0.947960 C\n0.235576 0.859117 0.447960 C\n0.876946 0.510797 0.767128 C\n0.623054 0.510797 0.267128 C\n0.123054 0.489203 0.232872 C\n0.376946 0.489203 0.732872 C\n0.924396 0.265990 0.985998 C\n0.575604 0.265990 0.485998 C\n0.075604 0.734010 0.014002 C\n0.424396 0.734010 0.514002 C\n0.818349 0.149169 0.869755 C\n0.681651 0.149169 0.369755 C\n0.181651 0.850831 0.130245 C\n0.318349 0.850831 0.630245 C\n0.454177 0.119592 0.140642 Br\n0.045823 0.119592 0.640642 Br\n0.545823 0.880408 0.859358 Br\n0.954177 0.880408 0.359358 Br\n0.789213 0.369206 0.771387 N\n0.710787 0.369206 0.271387 N\n0.210787 0.630794 0.228613 N\n0.289213 0.630794 0.728613 N\n0.898195 0.488934 0.890764 N\n0.601805 0.488934 0.390764 N\n0.101805 0.511066 0.109236 N\n0.398195 0.511066 0.609236 N\n0.838155 0.117295 0.996251 N\n0.661845 0.117295 0.496251 N\n0.161845 0.882705 0.003749 N\n0.338155 0.882705 0.503749 N\n",
"nsites": 94,
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"elements": [
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"Pd",
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],
"chemical_system": "Br-C-H-N-P-Pd",
"density": 2.051264908556076,
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"volume_molar": 6.0215536917950745,
"formula_full": "P4 H48 Pd2 C24 Br4 N12",
"formula_reduced": "P2H24PdC12(BrN3)2",
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"updated_at": "2021-11-28T01:38:36.647000Z",
"spacegroup": 14
},
{
"id": "mp-8965",
"created_at": "2022-09-04T14:48:12.134969Z",
"structure_string": "K4 Sn4 S10\n1.0\n4.002739 5.632532 0.000000\n-4.002739 5.632532 0.000000\n0.000000 3.641840 11.133291\nK Sn S\n4 4 10\ndirect\n0.886135 0.551186 0.183699 K\n0.448814 0.113865 0.316301 K\n0.113865 0.448814 0.816301 K\n0.551186 0.886135 0.683699 K\n0.249262 0.939531 0.057225 Sn\n0.060469 0.750738 0.442775 Sn\n0.750738 0.060469 0.942775 Sn\n0.939531 0.249262 0.557225 Sn\n0.357473 0.250191 0.036607 S\n0.749809 0.642527 0.463393 S\n0.642527 0.749809 0.963393 S\n0.250191 0.357473 0.536607 S\n0.312547 0.687453 0.250000 S\n0.687453 0.312547 0.750000 S\n0.147911 0.882717 0.883587 S\n0.117283 0.852089 0.616413 S\n0.882717 0.147911 0.383587 S\n0.852089 0.117283 0.116413 S\n",
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"density": 3.1486055927961196,
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"volume": 502.0124603909294,
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"formula_full": "K4 Sn4 S10",
"formula_reduced": "K2Sn2S5",
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"spacegroup": 15
},
{
"id": "mp-22756",
"created_at": "2022-09-04T14:48:12.301765Z",
"structure_string": "K4 Pb2 O6\n1.0\n3.543838 -5.415628 0.000000\n3.543838 5.415628 0.000000\n0.000000 0.000000 6.103039\nK Pb O\n4 2 6\ndirect\n0.522541 0.197084 0.734459 K\n0.802916 0.477459 0.234459 K\n0.477459 0.802916 0.234459 K\n0.197084 0.522541 0.734459 K\n0.098799 0.098799 0.271710 Pb\n0.901201 0.901201 0.771710 Pb\n0.163993 0.897853 0.008081 O\n0.836007 0.102147 0.508081 O\n0.102147 0.836007 0.508081 O\n0.897853 0.163993 0.008081 O\n0.622917 0.622917 0.868212 O\n0.377083 0.377083 0.368212 O\n",
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"formula_full": "K4 Pb2 O6",
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},
{
"id": "mp-1058019",
"created_at": "2022-09-04T14:48:12.315022Z",
"structure_string": "Br1 N1\n1.0\n0.000000 2.442381 2.442381\n2.442381 0.000000 2.442381\n2.442381 2.442381 0.000000\nBr N\n1 1\ndirect\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
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},
{
"id": "mp-978252",
"created_at": "2022-09-04T14:48:12.341165Z",
"structure_string": "Ce4 Zn34\n1.0\n8.987076 0.000086 0.000190\n-4.493464 7.782867 -0.000181\n0.000183 -0.000092 8.808028\nCe Zn\n4 34\ndirect\n0.333275 0.666671 0.749996 Ce\n0.666701 0.333316 0.250005 Ce\n0.999960 0.999970 0.250009 Ce\n0.000032 0.000024 0.749992 Ce\n0.329841 0.959661 0.250002 Zn\n0.669968 0.040197 0.749994 Zn\n0.040305 0.370130 0.249992 Zn\n0.629830 0.670128 0.250010 Zn\n0.370247 0.330067 0.749984 Zn\n0.959791 0.629771 0.750011 Zn\n0.370237 0.040187 0.750003 Zn\n0.669935 0.629780 0.749992 Zn\n0.959790 0.330012 0.750002 Zn\n0.040314 0.670165 0.250006 Zn\n0.329855 0.370177 0.250011 Zn\n0.629842 0.959684 0.249992 Zn\n0.499975 0.999961 0.999915 Zn\n0.499955 0.999918 0.500090 Zn\n0.000071 0.500036 0.999911 Zn\n0.499953 0.500048 0.999907 Zn\n0.499958 0.500036 0.500077 Zn\n0.000055 0.500032 0.500094 Zn\n0.333338 0.666686 0.100663 Zn\n0.666671 0.333324 0.600810 Zn\n0.666676 0.333354 0.899178 Zn\n0.333315 0.666661 0.399354 Zn\n0.162087 0.324192 0.977896 Zn\n0.837947 0.675891 0.477914 Zn\n0.675811 0.837927 0.977919 Zn\n0.162081 0.837912 0.977868 Zn\n0.837946 0.162056 0.477910 Zn\n0.324125 0.162058 0.477913 Zn\n0.837958 0.675872 0.022082 Zn\n0.837950 0.162058 0.022104 Zn\n0.324121 0.162049 0.022073 Zn\n0.675821 0.837910 0.522086 Zn\n0.162085 0.837901 0.522124 Zn\n0.162074 0.324173 0.522111 Zn\n",
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],
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}
]
}