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{
"id": "mp-504468",
"created_at": "2022-09-04T14:39:26.871075Z",
"structure_string": "Bi12 Ru12 O44\n1.0\n9.401694 0.000000 0.000000\n0.000000 9.401694 0.000000\n0.000000 0.000000 9.401694\nBi Ru O\n12 12 44\ndirect\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.133785 0.133785 0.133785 Bi\n0.866215 0.866215 0.133785 Bi\n0.133785 0.866215 0.866215 Bi\n0.866215 0.133785 0.866215 Bi\n0.366215 0.366215 0.366215 Bi\n0.633785 0.633785 0.366215 Bi\n0.366215 0.633785 0.633785 Bi\n0.633785 0.366215 0.633785 Bi\n0.136335 0.500000 0.000000 Ru\n0.000000 0.136335 0.500000 Ru\n0.500000 0.000000 0.136335 Ru\n0.000000 0.863665 0.500000 Ru\n0.500000 0.000000 0.863665 Ru\n0.863665 0.500000 0.000000 Ru\n0.363665 0.000000 0.500000 Ru\n0.500000 0.363665 0.000000 Ru\n0.000000 0.500000 0.363665 Ru\n0.500000 0.636335 0.000000 Ru\n0.000000 0.500000 0.636335 Ru\n0.636335 0.000000 0.500000 Ru\n0.338982 0.000000 0.000000 O\n0.000000 0.338982 0.000000 O\n0.000000 0.000000 0.338982 O\n0.000000 0.661018 0.000000 O\n0.000000 0.000000 0.661018 O\n0.661018 0.000000 0.000000 O\n0.161018 0.500000 0.500000 O\n0.500000 0.161018 0.500000 O\n0.500000 0.500000 0.161018 O\n0.500000 0.838982 0.500000 O\n0.500000 0.500000 0.838982 O\n0.838982 0.500000 0.500000 O\n0.896807 0.896807 0.896807 O\n0.103193 0.103193 0.896807 O\n0.896807 0.103193 0.103193 O\n0.103193 0.896807 0.103193 O\n0.603193 0.603193 0.603193 O\n0.396807 0.396807 0.603193 O\n0.603193 0.396807 0.396807 O\n0.396807 0.603193 0.396807 O\n0.349351 0.993392 0.285838 O\n0.285838 0.349351 0.993392 O\n0.993392 0.285838 0.349351 O\n0.006608 0.714162 0.349351 O\n0.285838 0.650649 0.006608 O\n0.006608 0.285838 0.650649 O\n0.714162 0.650649 0.993392 O\n0.714162 0.349351 0.006608 O\n0.993392 0.714162 0.650649 O\n0.349351 0.006608 0.714162 O\n0.650649 0.993392 0.714162 O\n0.650649 0.006608 0.285838 O\n0.150649 0.506608 0.214162 O\n0.214162 0.150649 0.506608 O\n0.506608 0.214162 0.150649 O\n0.493392 0.785838 0.150649 O\n0.214162 0.849351 0.493392 O\n0.493392 0.214162 0.849351 O\n0.785838 0.849351 0.506608 O\n0.785838 0.150649 0.493392 O\n0.506608 0.785838 0.849351 O\n0.150649 0.493392 0.785838 O\n0.849351 0.506608 0.785838 O\n0.849351 0.493392 0.214162 O\n",
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"formula_full": "Bi12 Ru12 O44",
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"energy": -480.68979322,
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"updated_at": "2021-11-28T01:34:23.729000Z",
"spacegroup": 201
},
{
"id": "mp-1245066",
"created_at": "2022-09-04T14:39:15.990032Z",
"structure_string": "Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n",
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"elements": [
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"density_atomic": 0.074265122257828,
"volume": 1373.4576460519943,
"volume_molar": 8.108975757277813,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
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"energy": -879.7818061499999,
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"spacegroup": 1
},
{
"id": "mp-568207",
"created_at": "2022-09-04T14:39:13.213733Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n7.976068 -2.442038 0.000000\n7.976068 2.442038 0.000000\n7.228387 0.000000 4.163127\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855540 0.855540 0.855540 Mg\n0.144460 0.144460 0.144460 Mg\n0.413565 0.917164 0.413565 Ni\n0.586435 0.586435 0.082836 Ni\n0.666646 0.666646 0.666646 Ni\n0.917164 0.413565 0.413565 Ni\n0.082836 0.586435 0.586435 Ni\n0.333354 0.333354 0.333354 Ni\n0.500000 0.500000 0.500000 Ni\n0.413565 0.413565 0.917164 Ni\n0.586435 0.082836 0.586435 Ni\n",
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],
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"density": 7.383277903748847,
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"volume": 162.17761928318964,
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"formula_full": "Nd1 Mg2 Ni9",
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"formula_anonymous": "AB2C9",
"energy": -62.95145146,
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"spacegroup": 166
},
{
"id": "mp-1427168",
"created_at": "2022-09-04T14:39:47.752662Z",
"structure_string": "Mo2 Cl10\n1.0\n6.468354 0.000000 0.000000\n-3.130598 6.207553 0.000000\n-0.220754 -3.695451 8.745751\nMo Cl\n2 10\ndirect\n0.391017 0.000658 0.714265 Mo\n0.608983 0.999342 0.285735 Mo\n0.772393 0.221583 0.461509 Cl\n0.759108 0.782005 0.354251 Cl\n0.227607 0.778417 0.538491 Cl\n0.595682 0.234431 0.835057 Cl\n0.240892 0.217995 0.645749 Cl\n0.404318 0.765569 0.164943 Cl\n0.977401 0.229315 0.077456 Cl\n0.554853 0.774443 0.737955 Cl\n0.445147 0.225557 0.262045 Cl\n0.022599 0.770685 0.922544 Cl\n",
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"elements": [
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],
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"formula_full": "Mo2 Cl10",
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{
"id": "mp-603609",
"created_at": "2022-09-04T14:39:27.047224Z",
"structure_string": "Al2 H40 Ru2 Cl12 O20\n1.0\n11.564781 0.000000 0.000000\n0.000000 7.102691 0.000000\n0.000000 6.676773 10.468251\nAl H Ru Cl O\n2 40 2 12 20\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.863782 0.243817 0.812753 H\n0.328587 0.961431 0.885496 H\n0.157216 0.301373 0.207910 H\n0.801653 0.825752 0.102209 H\n0.842784 0.698627 0.792090 H\n0.549974 0.773909 0.396920 H\n0.905311 0.650338 0.185822 H\n0.657216 0.698627 0.292090 H\n0.950026 0.773909 0.896920 H\n0.611635 0.879084 0.079701 H\n0.450026 0.226091 0.603080 H\n0.405311 0.349662 0.314178 H\n0.037411 0.980398 0.801354 H\n0.285792 0.409291 0.570703 H\n0.388365 0.120916 0.920299 H\n0.870733 0.347514 0.902301 H\n0.462589 0.980398 0.301354 H\n0.301653 0.174248 0.397791 H\n0.962589 0.019602 0.198646 H\n0.714208 0.590709 0.429297 H\n0.136218 0.756183 0.187247 H\n0.636218 0.243817 0.312753 H\n0.342784 0.301373 0.707910 H\n0.828587 0.038569 0.614504 H\n0.171413 0.961431 0.385496 H\n0.214208 0.409291 0.070703 H\n0.049974 0.226091 0.103080 H\n0.785792 0.590709 0.929297 H\n0.370733 0.652486 0.597699 H\n0.094689 0.349662 0.814178 H\n0.629267 0.347514 0.402301 H\n0.537411 0.019602 0.698646 H\n0.671413 0.038569 0.114504 H\n0.111635 0.120916 0.420299 H\n0.129267 0.652486 0.097699 H\n0.888365 0.879084 0.579701 H\n0.198347 0.174248 0.897791 H\n0.363782 0.756183 0.687247 H\n0.698347 0.825752 0.602209 H\n0.594689 0.650338 0.685822 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.565616 0.379846 0.865200 Cl\n0.170696 0.661936 0.373620 Cl\n0.065616 0.620154 0.634800 Cl\n0.603743 0.840272 0.877444 Cl\n0.103743 0.159728 0.622556 Cl\n0.829304 0.338064 0.626380 Cl\n0.434384 0.620154 0.134800 Cl\n0.934384 0.379846 0.365200 Cl\n0.670696 0.338064 0.126380 Cl\n0.396257 0.159728 0.122556 Cl\n0.896257 0.840272 0.377444 Cl\n0.329304 0.661936 0.873620 Cl\n0.826336 0.885053 0.631985 O\n0.617860 0.208683 0.400161 O\n0.114988 0.216198 0.900580 O\n0.640810 0.598605 0.386229 O\n0.326336 0.114947 0.868015 O\n0.673664 0.885053 0.131985 O\n0.504154 0.108979 0.610063 O\n0.117860 0.791317 0.099839 O\n0.140810 0.401395 0.113771 O\n0.385012 0.216198 0.400580 O\n0.495846 0.891021 0.389937 O\n0.995846 0.108979 0.110063 O\n0.614988 0.783802 0.599420 O\n0.885012 0.783802 0.099420 O\n0.004154 0.891021 0.889937 O\n0.859190 0.598605 0.886229 O\n0.882140 0.208683 0.900161 O\n0.382140 0.791317 0.599839 O\n0.173664 0.114947 0.368015 O\n0.359190 0.401395 0.613771 O\n",
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],
"chemical_system": "Al-Cl-H-O-Ru",
"density": 2.0119519897158087,
"density_atomic": 0.08838511487237574,
"volume": 859.8732955174714,
"volume_molar": 6.813523712330645,
"formula_full": "Al2 H40 Ru2 Cl12 O20",
"formula_reduced": "AlH20Ru(Cl3O5)2",
"formula_anonymous": "ABC6D10E20",
"energy": -386.2548312200001,
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"updated_at": "2021-11-28T01:34:23.725000Z",
"spacegroup": 14
},
{
"id": "mp-1195907",
"created_at": "2022-09-04T14:39:05.186546Z",
"structure_string": "Nd16 Ga4 Sb4 S36\n1.0\n7.144419 -7.254027 0.000000\n7.144419 7.254027 0.000000\n0.000000 0.000000 13.856138\nNd Ga Sb S\n16 4 4 36\ndirect\n0.090943 0.126886 0.185022 Nd\n0.873114 0.909057 0.814978 Nd\n0.590943 0.626886 0.314978 Nd\n0.373114 0.409057 0.685022 Nd\n0.322584 0.333705 0.398836 Nd\n0.666295 0.677416 0.601164 Nd\n0.822584 0.833705 0.101164 Nd\n0.166295 0.177416 0.898836 Nd\n0.044093 0.624448 0.320293 Nd\n0.375552 0.955907 0.679707 Nd\n0.544093 0.124448 0.179707 Nd\n0.875552 0.455907 0.820293 Nd\n0.324930 0.450640 0.104046 Nd\n0.549360 0.675070 0.895954 Nd\n0.824930 0.950640 0.395954 Nd\n0.049360 0.175070 0.604046 Nd\n0.825105 0.383298 0.092937 Ga\n0.616702 0.174895 0.907063 Ga\n0.325105 0.883298 0.407063 Ga\n0.116702 0.674895 0.592937 Ga\n0.830942 0.324265 0.387080 Sb\n0.675735 0.169058 0.612920 Sb\n0.330942 0.824265 0.112920 Sb\n0.175735 0.669058 0.887080 Sb\n0.012847 0.165362 0.399811 S\n0.834638 0.987153 0.600189 S\n0.512847 0.665362 0.100189 S\n0.334638 0.487153 0.899811 S\n0.147338 0.667751 0.079298 S\n0.332249 0.852662 0.920702 S\n0.647338 0.167751 0.420702 S\n0.832249 0.352662 0.579298 S\n0.818324 0.207623 0.200213 S\n0.792377 0.181676 0.799787 S\n0.318324 0.707623 0.299787 S\n0.292377 0.681676 0.700213 S\n0.821638 0.570086 0.189932 S\n0.429914 0.178362 0.810068 S\n0.321638 0.070086 0.310068 S\n0.929914 0.678362 0.689932 S\n0.132625 0.867375 0.500000 S\n0.632625 0.367375 0.000000 S\n0.121705 0.490539 0.496670 S\n0.509461 0.878295 0.503330 S\n0.621705 0.990539 0.003330 S\n0.009461 0.378295 0.996670 S\n0.815425 0.680004 0.431706 S\n0.319996 0.184575 0.568294 S\n0.315425 0.180004 0.068294 S\n0.819996 0.684575 0.931706 S\n0.003743 0.880784 0.250156 S\n0.119216 0.996257 0.749844 S\n0.503743 0.380784 0.249844 S\n0.619216 0.496257 0.750156 S\n0.499602 0.500398 0.500000 S\n0.999602 0.000398 0.000000 S\n0.141629 0.389262 0.247657 S\n0.610738 0.858371 0.752343 S\n0.641629 0.889262 0.252343 S\n0.110738 0.358371 0.747657 S\n",
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