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{
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{
"id": "mp-1182935",
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"structure_string": "Al6 Cu1 P4 H16 O28\n1.0\n7.634773 0.066394 2.474555\n2.604481 6.588696 2.861033\n-0.421372 -0.105223 10.709080\nAl Cu P H O\n6 1 4 16 28\ndirect\n0.756153 0.788410 0.236215 Al\n0.243847 0.211590 0.763785 Al\n0.177121 0.829419 0.756099 Al\n0.822879 0.170581 0.243901 Al\n0.775449 0.475296 0.821407 Al\n0.224551 0.524704 0.178593 Al\n0.000000 0.000000 0.000000 Cu\n0.585204 0.629920 0.077952 P\n0.414796 0.370080 0.922048 P\n0.070662 0.643581 0.599757 P\n0.929338 0.356419 0.400243 P\n0.286339 0.828676 0.271188 H\n0.713661 0.171324 0.728812 H\n0.882578 0.837192 0.900577 H\n0.117422 0.162808 0.099423 H\n0.394301 0.891664 0.441464 H\n0.605699 0.108336 0.558536 H\n0.536120 0.766748 0.676733 H\n0.463880 0.233252 0.323267 H\n0.910433 0.812416 0.423105 H\n0.089567 0.187584 0.576895 H\n0.965855 0.432830 0.105684 H\n0.034145 0.567170 0.894316 H\n0.958992 0.537396 0.092880 H\n0.041008 0.462604 0.907120 H\n0.674896 0.625625 0.579710 H\n0.325104 0.374375 0.420290 H\n0.895358 0.646217 0.698878 O\n0.104642 0.353783 0.301122 O\n0.031878 0.704848 0.449602 O\n0.968122 0.295152 0.550398 O\n0.660216 0.649519 0.926430 O\n0.339784 0.350481 0.073570 O\n0.957621 0.919242 0.861066 O\n0.042379 0.080758 0.138934 O\n0.722210 0.993353 0.295726 O\n0.277790 0.006647 0.704274 O\n0.636635 0.253186 0.655010 O\n0.363365 0.746814 0.344990 O\n0.775020 0.572684 0.383001 O\n0.224980 0.427316 0.616999 O\n0.636660 0.773000 0.120347 O\n0.363340 0.227000 0.879654 O\n0.999367 0.741888 0.145420 O\n0.000633 0.258112 0.854580 O\n0.437208 0.888506 0.347131 O\n0.562792 0.111494 0.652869 O\n0.317564 0.593260 0.845780 O\n0.682436 0.406740 0.154220 O\n0.609886 0.624806 0.671665 O\n0.390114 0.375194 0.328335 O\n0.141030 0.794773 0.611238 O\n0.858970 0.205227 0.388762 O\n0.370199 0.684216 0.103618 O\n0.629801 0.315784 0.896382 O\n",
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"formula_full": "Al6 Cu1 P4 H16 O28",
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"spacegroup": 2
},
{
"id": "mp-570001",
"created_at": "2022-09-04T14:48:23.389020Z",
"structure_string": "Al12 Fe2\n1.0\n3.220141 -3.715009 0.000000\n3.220141 3.715009 0.000000\n0.000000 0.000000 8.816226\nAl Fe\n12 2\ndirect\n0.322598 0.677402 0.000000 Al\n0.145905 0.145905 0.597893 Al\n0.322598 0.677402 0.500000 Al\n0.854095 0.854095 0.402107 Al\n0.392175 0.028487 0.250000 Al\n0.677402 0.322598 0.500000 Al\n0.145905 0.145905 0.902107 Al\n0.607825 0.971513 0.750000 Al\n0.971513 0.607825 0.750000 Al\n0.028487 0.392175 0.250000 Al\n0.854095 0.854095 0.097893 Al\n0.677402 0.322598 0.000000 Al\n0.460069 0.460069 0.750000 Fe\n0.539931 0.539931 0.250000 Fe\n",
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"elements": [
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"formula_full": "Al12 Fe2",
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},
{
"id": "mp-1190320",
"created_at": "2022-09-04T14:41:36.480055Z",
"structure_string": "Al12 Ge10\n1.0\n5.137597 -5.763429 0.000000\n5.137597 5.763429 0.000000\n-1.327901 0.000000 7.605833\nAl Ge\n12 10\ndirect\n0.016129 0.928439 0.331350 Al\n0.331350 0.016129 0.928439 Al\n0.928439 0.331350 0.016129 Al\n0.831350 0.428439 0.516129 Al\n0.516129 0.831350 0.428439 Al\n0.428439 0.516129 0.831350 Al\n0.983871 0.071561 0.668650 Al\n0.668650 0.983871 0.071561 Al\n0.071561 0.668650 0.983871 Al\n0.168650 0.571561 0.483871 Al\n0.483871 0.168650 0.571561 Al\n0.571561 0.483871 0.168650 Al\n0.897531 0.602469 0.250000 Ge\n0.250000 0.897531 0.602469 Ge\n0.602469 0.250000 0.897531 Ge\n0.750000 0.102469 0.397531 Ge\n0.397531 0.750000 0.102469 Ge\n0.102469 0.397531 0.750000 Ge\n0.357031 0.357031 0.357031 Ge\n0.857031 0.857031 0.857031 Ge\n0.642969 0.642969 0.642969 Ge\n0.142969 0.142969 0.142969 Ge\n",
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"formula_full": "Al12 Ge10",
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"updated_at": "2021-11-28T01:35:30.468000Z",
"spacegroup": 167
},
{
"id": "mp-1214809",
"created_at": "2022-09-04T14:40:28.069935Z",
"structure_string": "Al6 Ge1 W1\n1.0\n5.035029 0.000000 0.000000\n0.000000 5.035029 0.000000\n0.000000 0.000000 5.035029\nAl Ge W\n6 1 1\ndirect\n0.245457 0.000000 0.500000 Al\n0.754543 0.000000 0.500000 Al\n0.500000 0.245457 0.000000 Al\n0.500000 0.754543 0.000000 Al\n0.000000 0.500000 0.245457 Al\n0.000000 0.500000 0.754543 Al\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 W\n",
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"elements": [
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"formula_full": "Al6 Ge1 W1",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:03.357000Z",
"spacegroup": 200
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{
"id": "mp-775365",
"created_at": "2022-09-04T14:42:49.900372Z",
"structure_string": "Al12 H32 C10 Cl24 O12\n1.0\n8.989792 0.000000 0.000000\n-3.849116 9.406443 0.000000\n-0.544240 -3.636188 18.863365\nAl H C Cl O\n12 32 10 24 12\ndirect\n0.122180 0.787596 0.966071 Al\n0.030840 0.583828 0.802408 Al\n0.203311 0.951310 0.344710 Al\n0.378698 0.678002 0.888258 Al\n0.575102 0.987275 0.343227 Al\n0.525401 0.724927 0.629955 Al\n0.474599 0.275073 0.370045 Al\n0.424898 0.012725 0.656773 Al\n0.621302 0.321998 0.111742 Al\n0.796689 0.048690 0.655290 Al\n0.969160 0.416172 0.197592 Al\n0.877820 0.212404 0.033929 Al\n0.061671 0.916763 0.826428 H\n0.216647 0.669081 0.359361 H\n0.118621 0.319091 0.820483 H\n0.168582 0.386823 0.739492 H\n0.338885 0.772696 0.440819 H\n0.327352 0.803881 0.076649 H\n0.110216 0.228272 0.409813 H\n0.128870 0.236755 0.192544 H\n0.076707 0.123885 0.106548 H\n0.292956 0.615518 0.051271 H\n0.122123 0.112464 0.469380 H\n0.428859 0.711096 0.366364 H\n0.326503 0.407467 0.804403 H\n0.275306 0.290905 0.478764 H\n0.482275 0.754167 0.038586 H\n0.517725 0.245833 0.961414 H\n0.724694 0.709095 0.521236 H\n0.673497 0.592533 0.195597 H\n0.571141 0.288904 0.633636 H\n0.877877 0.887536 0.530620 H\n0.707044 0.384482 0.948729 H\n0.923293 0.876115 0.893452 H\n0.871130 0.763245 0.807456 H\n0.889784 0.771728 0.590187 H\n0.672648 0.196119 0.923351 H\n0.661115 0.227304 0.559181 H\n0.831418 0.613177 0.260508 H\n0.881379 0.680909 0.179517 H\n0.783353 0.330919 0.640639 H\n0.938329 0.083237 0.173572 H\n0.438281 0.845540 0.729347 H\n0.561719 0.154460 0.270653 H\n0.028761 0.169422 0.152024 C\n0.203888 0.404114 0.796324 C\n0.334764 0.750447 0.383096 C\n0.351492 0.723319 0.038448 C\n0.191513 0.196930 0.440917 C\n0.808487 0.803070 0.559083 C\n0.648508 0.276681 0.961552 C\n0.665236 0.249553 0.616904 C\n0.796112 0.595886 0.203676 C\n0.971239 0.830578 0.847976 C\n0.160934 0.955780 0.236080 Cl\n0.066575 0.645822 0.701911 Cl\n0.278291 0.958408 0.559800 Cl\n0.060558 0.322792 0.972861 Cl\n0.003165 0.176279 0.610994 Cl\n0.189925 0.591609 0.196536 Cl\n0.458858 0.868980 0.842275 Cl\n0.368437 0.598873 0.538458 Cl\n0.224260 0.016090 0.997212 Cl\n0.425427 0.397950 0.300164 Cl\n0.549856 0.592130 0.910483 Cl\n0.351098 0.117681 0.745137 Cl\n0.648902 0.882319 0.254863 Cl\n0.450144 0.407870 0.089517 Cl\n0.574573 0.602050 0.699836 Cl\n0.775740 0.983910 0.002788 Cl\n0.631563 0.401127 0.461542 Cl\n0.541142 0.131020 0.157725 Cl\n0.810075 0.408391 0.803464 Cl\n0.996835 0.823721 0.389006 Cl\n0.939442 0.677208 0.027139 Cl\n0.721709 0.041592 0.440200 Cl\n0.933425 0.354178 0.298089 Cl\n0.839066 0.044220 0.763920 Cl\n0.049334 0.737582 0.871723 O\n0.284885 0.721752 0.966752 O\n0.203508 0.545567 0.830951 O\n0.364853 0.886209 0.356670 O\n0.452190 0.854606 0.678377 O\n0.287996 0.140722 0.392539 O\n0.712004 0.859278 0.607461 O\n0.547810 0.145394 0.321623 O\n0.635147 0.113791 0.643330 O\n0.796492 0.454433 0.169049 O\n0.715115 0.278248 0.033248 O\n0.950666 0.262418 0.128277 O\n",
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"density": 1.5812985518886653,
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"volume": 1595.1232303387746,
"volume_molar": 10.67339624738445,
"formula_full": "Al12 H32 C10 Cl24 O12",
"formula_reduced": "Al6H16C5(Cl2O)6",
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"energy": -471.40404382,
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{
"id": "mp-16528",
"created_at": "2022-09-04T14:42:22.488981Z",
"structure_string": "Al12 Re2\n1.0\n3.314902 -3.821402 0.000000\n3.314902 3.821402 0.000000\n0.000000 0.000000 9.033693\nAl Re\n12 2\ndirect\n0.674805 0.325195 0.500000 Al\n0.674805 0.325195 0.000000 Al\n0.325195 0.674805 0.500000 Al\n0.325195 0.674805 0.000000 Al\n0.870997 0.870997 0.898771 Al\n0.129003 0.129003 0.101229 Al\n0.870997 0.870997 0.601229 Al\n0.129003 0.129003 0.398770 Al\n0.609875 0.968945 0.250000 Al\n0.031055 0.390125 0.750000 Al\n0.390125 0.031055 0.750000 Al\n0.968945 0.609875 0.250000 Al\n0.546158 0.546158 0.750000 Re\n0.453842 0.453842 0.250000 Re\n",
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{
"id": "mp-16529",
"created_at": "2022-09-04T14:43:13.537850Z",
"structure_string": "Al12 Ru2\n1.0\n3.279928 -3.750942 0.000000\n3.279928 3.750942 0.000000\n0.000000 0.000000 9.039062\nAl Ru\n12 2\ndirect\n0.680820 0.319180 0.000000 Al\n0.319180 0.680820 0.500000 Al\n0.319180 0.680820 0.000000 Al\n0.680820 0.319180 0.500000 Al\n0.140545 0.140545 0.099563 Al\n0.859455 0.859455 0.599563 Al\n0.140545 0.140545 0.400437 Al\n0.859455 0.859455 0.900437 Al\n0.978127 0.618150 0.250000 Al\n0.021873 0.381850 0.750000 Al\n0.618150 0.978127 0.250000 Al\n0.381850 0.021873 0.750000 Al\n0.463568 0.463568 0.250000 Ru\n0.536432 0.536432 0.750000 Ru\n",
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{
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}