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{
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{
"id": "mp-1203924",
"created_at": "2022-09-04T14:47:15.728965Z",
"structure_string": "Rb4 U4 C12 O32\n1.0\n9.027849 0.000000 0.000000\n0.000000 8.115624 0.000000\n0.000000 5.090025 11.085955\nRb U C O\n4 4 12 32\ndirect\n0.085438 0.559216 0.321777 Rb\n0.414562 0.559216 0.821777 Rb\n0.914562 0.440784 0.678223 Rb\n0.585438 0.440784 0.178223 Rb\n0.316584 0.127833 0.605025 U\n0.183416 0.127833 0.105025 U\n0.683416 0.872167 0.394975 U\n0.816584 0.872167 0.894975 U\n0.193046 0.976510 0.412467 C\n0.306954 0.976510 0.912467 C\n0.806954 0.023490 0.587533 C\n0.693046 0.023490 0.087533 C\n0.198612 0.803674 0.533516 C\n0.301388 0.803674 0.033516 C\n0.801388 0.196326 0.466484 C\n0.698612 0.196326 0.966484 C\n0.514936 0.487794 0.565012 C\n0.985064 0.487794 0.065012 C\n0.485064 0.512206 0.434988 C\n0.014936 0.512206 0.934988 C\n0.140638 0.227470 0.614736 O\n0.359362 0.227470 0.114736 O\n0.859362 0.772530 0.385264 O\n0.640638 0.772530 0.885264 O\n0.498669 0.040669 0.599693 O\n0.001331 0.040669 0.099693 O\n0.501331 0.959331 0.400307 O\n0.998669 0.959331 0.900307 O\n0.212730 0.125605 0.420828 O\n0.287270 0.125605 0.920828 O\n0.787270 0.874395 0.579172 O\n0.712730 0.874395 0.079172 O\n0.226585 0.841946 0.624706 O\n0.273415 0.841946 0.124706 O\n0.773415 0.158054 0.375294 O\n0.726585 0.158054 0.875294 O\n0.168248 0.958557 0.315961 O\n0.331752 0.958557 0.815961 O\n0.831752 0.041443 0.684039 O\n0.668248 0.041443 0.184039 O\n0.178105 0.651046 0.536955 O\n0.321895 0.651046 0.036955 O\n0.821895 0.348954 0.463045 O\n0.678105 0.348954 0.963045 O\n0.449587 0.357709 0.648541 O\n0.050413 0.357709 0.148541 O\n0.550413 0.642291 0.351459 O\n0.949587 0.642291 0.851459 O\n0.602133 0.600718 0.578183 O\n0.897867 0.600718 0.078183 O\n0.397867 0.399282 0.421817 O\n0.102133 0.399282 0.921817 O\n",
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"elements": [
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],
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"formula_full": "Rb4 U4 C12 O32",
"formula_reduced": "RbUC3O8",
"formula_anonymous": "ABC3D8",
"energy": -437.59018142,
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"updated_at": "2021-11-28T01:38:02.103000Z",
"spacegroup": 14
},
{
"id": "mp-1195483",
"created_at": "2022-09-04T14:45:10.169867Z",
"structure_string": "Ba4 Th8 S20\n1.0\n7.695387 0.000000 0.000000\n0.000000 8.674201 0.000000\n0.000000 0.062666 12.168198\nBa Th S\n4 8 20\ndirect\n0.050963 0.490585 0.331494 Ba\n0.550963 0.509415 0.168506 Ba\n0.949037 0.509415 0.668506 Ba\n0.449037 0.490585 0.831494 Ba\n0.021065 0.998142 0.321164 Th\n0.521065 0.001858 0.178836 Th\n0.978935 0.001858 0.678836 Th\n0.478935 0.998142 0.821164 Th\n0.069306 0.752864 0.008902 Th\n0.569306 0.247136 0.491098 Th\n0.930694 0.247136 0.991098 Th\n0.430694 0.752864 0.508902 Th\n0.660587 0.959427 0.399503 S\n0.160587 0.040573 0.100497 S\n0.339413 0.040573 0.600497 S\n0.839413 0.959427 0.899503 S\n0.451511 0.789603 0.001903 S\n0.951511 0.210397 0.498097 S\n0.548489 0.210397 0.998097 S\n0.048489 0.789603 0.501903 S\n0.834913 0.784868 0.187680 S\n0.334913 0.215132 0.312320 S\n0.165087 0.215132 0.812320 S\n0.665087 0.784868 0.687680 S\n0.308931 0.774128 0.284133 S\n0.808931 0.225872 0.215867 S\n0.691069 0.225872 0.715867 S\n0.191069 0.774128 0.784133 S\n0.175040 0.463381 0.077146 S\n0.675040 0.536619 0.422854 S\n0.824960 0.536619 0.922854 S\n0.324960 0.463381 0.577146 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Th",
"S"
],
"chemical_system": "Ba-S-Th",
"density": 6.229064995295092,
"density_atomic": 0.03939705544053617,
"volume": 812.2434441401111,
"volume_molar": 15.285763599996708,
"formula_full": "Ba4 Th8 S20",
"formula_reduced": "BaTh2S5",
"formula_anonymous": "AB2C5",
"energy": -225.9975359,
"energy_per_atom": -7.062422996875,
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"band_gap": 1.7359999999999998,
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"total_magnetization": 5.61e-05,
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"updated_at": "2021-11-28T01:36:57.987000Z",
"spacegroup": 14
},
{
"id": "mp-1012740",
"created_at": "2022-09-04T14:41:19.282812Z",
"structure_string": "H24 Ru4 C4 I12 N4\n1.0\n7.684180 0.000000 0.000000\n0.019775 7.696398 0.000000\n0.150254 0.003895 13.734870\nH Ru C I N\n24 4 4 12 4\ndirect\n0.088532 0.387951 0.721096 H\n0.043944 0.614338 0.698511 H\n0.950697 0.424289 0.882369 H\n0.913495 0.631983 0.861272 H\n0.117867 0.560138 0.868519 H\n0.591342 0.939569 0.692259 H\n0.517227 0.154389 0.720565 H\n0.496545 0.843719 0.850797 H\n0.417018 0.040899 0.880257 H\n0.628913 0.013314 0.865320 H\n0.507291 0.859464 0.213104 H\n0.618538 0.062923 0.204059 H\n0.393889 0.951212 0.372288 H\n0.495996 0.141312 0.362735 H\n0.608746 0.957344 0.371866 H\n0.089119 0.429720 0.193011 H\n0.013400 0.646197 0.215898 H\n0.994650 0.351202 0.356350 H\n0.923803 0.552677 0.379646 H\n0.135326 0.514022 0.362038 H\n0.385562 0.057185 0.203566 H\n0.362223 0.981929 0.709276 H\n0.868558 0.462582 0.711987 H\n0.861667 0.470606 0.211000 H\n0.001441 0.004525 0.090571 Ru\n0.493460 0.497633 0.447154 Ru\n0.995840 0.008887 0.488283 Ru\n0.498520 0.495157 0.053199 Ru\n0.992814 0.508778 0.232044 C\n0.493794 0.015873 0.732185 C\n0.503072 0.997025 0.232617 C\n0.999724 0.496281 0.735624 C\n0.002526 0.018745 0.289069 I\n0.497555 0.510894 0.848721 I\n0.986604 0.996207 0.691988 I\n0.485102 0.477766 0.250950 I\n0.247599 0.234588 0.019054 I\n0.755206 0.732412 0.502148 I\n0.765982 0.246304 0.019621 I\n0.262986 0.754235 0.509083 I\n0.754795 0.761616 0.033315 I\n0.250069 0.263539 0.520459 I\n0.241895 0.755868 0.032951 I\n0.730131 0.253604 0.516699 I\n0.012522 0.480524 0.338154 N\n0.509792 0.976932 0.837909 N\n0.500072 0.012782 0.340222 N\n0.995374 0.530192 0.842354 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Ru",
"density": 4.201791893208314,
"density_atomic": 0.059092401038956445,
"volume": 812.2871833953096,
"volume_molar": 10.191057824896854,
"formula_full": "H24 Ru4 C4 I12 N4",
"formula_reduced": "H6RuCI3N",
"formula_anonymous": "ABCD3E6",
"energy": -218.96570366000003,
"energy_per_atom": -4.561785492916667,
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"updated_at": "2021-11-28T01:35:14.910000Z",
"spacegroup": 1
},
{
"id": "mp-644445",
"created_at": "2022-09-04T14:43:00.301506Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n12.370837 3.864345 0.000000\n-12.370837 3.864345 0.000000\n0.000000 2.429589 8.496108\nRb Cd Cl\n8 2 12\ndirect\n0.526308 0.473692 0.250000 Rb\n0.473692 0.526308 0.750000 Rb\n0.011158 0.652786 0.107140 Rb\n0.357144 0.642856 0.250000 Rb\n0.347214 0.988842 0.392860 Rb\n0.988842 0.347214 0.892860 Rb\n0.642856 0.357144 0.750000 Rb\n0.652786 0.011158 0.607140 Rb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.296792 0.174955 0.585107 Cl\n0.755212 0.327709 0.450722 Cl\n0.900574 0.742710 0.450998 Cl\n0.703208 0.825045 0.414893 Cl\n0.244788 0.672291 0.549278 Cl\n0.099426 0.257290 0.549002 Cl\n0.327709 0.755212 0.950722 Cl\n0.742710 0.900574 0.950998 Cl\n0.174955 0.296792 0.085107 Cl\n0.672291 0.244788 0.049278 Cl\n0.257290 0.099426 0.049002 Cl\n0.825045 0.703208 0.914893 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Rb",
"density": 2.7269681168937865,
"density_atomic": 0.02708305700508912,
"volume": 812.3159802774859,
"volume_molar": 22.235823521947292,
"formula_full": "Rb8 Cd2 Cl12",
"formula_reduced": "Rb4CdCl6",
"formula_anonymous": "AB4C6",
"energy": -74.37220724,
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"updated_at": "2021-11-28T01:36:05.272000Z",
"spacegroup": 15
},
{
"id": "mp-1219695",
"created_at": "2022-09-04T14:47:23.340210Z",
"structure_string": "Rb8 Mn2 Mo6 O24\n1.0\n3.111294 -5.388920 0.000000\n3.111294 5.388920 0.000000\n0.000000 0.000000 24.224487\nRb Mn Mo O\n8 2 6 24\ndirect\n0.666667 0.333333 0.970551 Rb\n0.666667 0.333333 0.525661 Rb\n0.333333 0.666667 0.470551 Rb\n0.333333 0.666667 0.025661 Rb\n0.333333 0.666667 0.845376 Rb\n0.333333 0.666667 0.657509 Rb\n0.666667 0.333333 0.345376 Rb\n0.666667 0.333333 0.157509 Rb\n0.000000 0.000000 0.749925 Mn\n0.000000 0.000000 0.249925 Mn\n0.000000 0.000000 0.909963 Mo\n0.000000 0.000000 0.589984 Mo\n0.000000 0.000000 0.409963 Mo\n0.000000 0.000000 0.089984 Mo\n0.666667 0.333333 0.772254 Mo\n0.333333 0.666667 0.272254 Mo\n0.000000 0.000000 0.834441 O\n0.000000 0.000000 0.665193 O\n0.000000 0.000000 0.334441 O\n0.000000 0.000000 0.165193 O\n0.689365 0.817261 0.935072 O\n0.182739 0.872104 0.935072 O\n0.127896 0.310635 0.935072 O\n0.687408 0.813598 0.566140 O\n0.186402 0.873810 0.566140 O\n0.126190 0.312592 0.566140 O\n0.310635 0.127896 0.435072 O\n0.817261 0.689365 0.435072 O\n0.872104 0.182739 0.435072 O\n0.312592 0.126190 0.066140 O\n0.813598 0.687408 0.066140 O\n0.873810 0.186402 0.066140 O\n0.666667 0.333333 0.844996 O\n0.333333 0.666667 0.344996 O\n0.683460 0.619162 0.748674 O\n0.380838 0.064298 0.748674 O\n0.935702 0.316540 0.748674 O\n0.316540 0.935702 0.248674 O\n0.619162 0.683460 0.248674 O\n0.064298 0.380838 0.248674 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Mn-Mo-O-Rb",
"density": 3.5839678793682683,
"density_atomic": 0.04924165249878718,
"volume": 812.3204232633175,
"volume_molar": 12.22976982778619,
"formula_full": "Rb8 Mn2 Mo6 O24",
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"energy": -296.81591604,
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},
{
"id": "mp-1200530",
"created_at": "2022-09-04T14:47:08.639443Z",
"structure_string": "Zn4 H16 C8 N16 Cl8\n1.0\n13.942006 0.000000 0.000000\n0.000000 7.418850 0.000000\n0.000000 0.000000 7.853843\nZn H C N Cl\n4 16 8 16 8\ndirect\n0.926068 0.776324 0.719166 Zn\n0.073932 0.223676 0.219166 Zn\n0.573932 0.776324 0.219166 Zn\n0.426068 0.223676 0.719166 Zn\n0.198468 0.516883 0.608924 H\n0.801532 0.483117 0.108924 H\n0.301532 0.516883 0.108924 H\n0.698468 0.483117 0.608924 H\n0.073917 0.534266 0.628070 H\n0.926083 0.465734 0.128070 H\n0.426083 0.534266 0.128070 H\n0.573917 0.465734 0.628070 H\n0.297197 0.715794 0.756632 H\n0.702803 0.284206 0.256632 H\n0.202803 0.715794 0.256632 H\n0.797197 0.284206 0.756632 H\n0.250215 0.909015 0.851333 H\n0.749785 0.090985 0.351333 H\n0.249785 0.909015 0.351333 H\n0.750215 0.090985 0.851333 H\n0.151036 0.732284 0.747049 C\n0.848964 0.267716 0.247049 C\n0.348964 0.732284 0.247049 C\n0.651036 0.267716 0.747049 C\n0.077393 0.942966 0.917408 C\n0.922607 0.057034 0.417408 C\n0.422607 0.942966 0.417408 C\n0.577393 0.057034 0.917408 C\n0.140412 0.590068 0.645393 N\n0.859588 0.409932 0.145393 N\n0.359588 0.590068 0.145393 N\n0.640412 0.409932 0.645393 N\n0.238028 0.785612 0.796133 N\n0.761972 0.214388 0.296133 N\n0.261972 0.785612 0.296133 N\n0.738028 0.214388 0.796133 N\n0.069878 0.820891 0.799127 N\n0.930122 0.179109 0.299127 N\n0.430122 0.820891 0.299127 N\n0.569878 0.179109 0.799127 N\n0.078963 0.053066 0.024629 N\n0.921037 0.946934 0.524629 N\n0.421037 0.053066 0.524629 N\n0.578963 0.946934 0.024629 N\n0.911246 0.488080 0.633107 Cl\n0.088754 0.511920 0.133107 Cl\n0.588754 0.488080 0.133107 Cl\n0.411246 0.511920 0.633107 Cl\n0.838034 0.851362 0.946038 Cl\n0.161966 0.148638 0.446038 Cl\n0.661966 0.851362 0.446038 Cl\n0.338034 0.148638 0.946038 Cl\n",
"nsites": 52,
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"C",
"N",
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],
"chemical_system": "C-Cl-H-N-Zn",
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"volume": 812.3516575444469,
"volume_molar": 9.407876977599953,
"formula_full": "Zn4 H16 C8 N16 Cl8",
"formula_reduced": "ZnH4C2(N2Cl)2",
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"energy": -311.56349381,
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},
{
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