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{
"id": "mp-571213",
"created_at": "2022-09-04T14:48:13.407285Z",
"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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"spacegroup": 86
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{
"id": "mp-1008505",
"created_at": "2022-09-04T14:48:13.446781Z",
"structure_string": "Ba2 Pd2\n1.0\n2.234978 -6.036421 0.000000\n2.234978 6.036421 0.000000\n0.000000 0.000000 4.737280\nBa Pd\n2 2\ndirect\n0.863480 0.136520 0.750000 Ba\n0.136520 0.863480 0.250000 Ba\n0.569912 0.430088 0.750000 Pd\n0.430088 0.569912 0.250000 Pd\n",
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"formula_full": "Ba2 Pd2",
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"updated_at": "2021-11-28T01:38:33.285000Z",
"spacegroup": 63
},
{
"id": "mp-11554",
"created_at": "2022-09-04T14:48:14.460595Z",
"structure_string": "Zr1 Pt1\n1.0\n3.360111 0.000000 0.000000\n0.000000 3.360111 0.000000\n0.000000 0.000000 3.360111\nZr Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Pt\n",
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"updated_at": "2021-11-28T01:38:41.278000Z",
"spacegroup": 221
},
{
"id": "mp-708969",
"created_at": "2022-09-04T14:48:12.054106Z",
"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,
"nelements": 6,
"elements": [
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"H",
"Pd",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Pd",
"density": 2.051264908556076,
"density_atomic": 0.1000097494473183,
"volume": 939.9083641291988,
"volume_molar": 6.0215536917950745,
"formula_full": "P4 H48 Pd2 C24 Br4 N12",
"formula_reduced": "P2H24PdC12(BrN3)2",
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"energy": -537.8797221599999,
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"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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"formula_full": "K4 Sn4 S10",
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{
"id": "mp-22756",
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"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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{
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{
"id": "mp-978252",
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"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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"created_at": "2022-09-04T14:48:12.137544Z",
"structure_string": "Be6 Cd8 Si6 Se2 O24\n1.0\n8.611327 0.000000 0.000000\n0.000000 8.611327 0.000000\n0.000000 0.000000 8.611327\nBe Cd Si Se O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.323690 0.676310 0.323690 Cd\n0.676310 0.323690 0.323690 Cd\n0.823690 0.823690 0.176310 Cd\n0.176310 0.823690 0.823690 Cd\n0.823690 0.176310 0.823690 Cd\n0.676310 0.676310 0.676310 Cd\n0.176310 0.176310 0.176310 Cd\n0.323690 0.323690 0.676310 Cd\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.855116 0.432654 0.855221 O\n0.855116 0.567346 0.144779 O\n0.432654 0.855221 0.855116 O\n0.567346 0.855221 0.144884 O\n0.855221 0.855116 0.432654 O\n0.144779 0.144884 0.432654 O\n0.355116 0.355221 0.932654 O\n0.144884 0.432654 0.144779 O\n0.144884 0.567346 0.855221 O\n0.567346 0.144779 0.855116 O\n0.432654 0.144779 0.144884 O\n0.855221 0.144884 0.567346 O\n0.144779 0.855116 0.567346 O\n0.932654 0.355116 0.355221 O\n0.355221 0.932654 0.355116 O\n0.644779 0.067346 0.355116 O\n0.932654 0.644884 0.644779 O\n0.644779 0.932654 0.644884 O\n0.067346 0.644884 0.355221 O\n0.067346 0.355116 0.644779 O\n0.355221 0.067346 0.644884 O\n0.355116 0.644779 0.067346 O\n0.644884 0.355221 0.067346 O\n0.644884 0.644779 0.932654 O\n",
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