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{
"id": "mp-17878",
"created_at": "2022-09-04T14:39:46.810679Z",
"structure_string": "Ba4 Ho8 Cu4 O20\n1.0\n5.688499 0.000000 0.000000\n0.000000 7.204747 0.000000\n0.000000 0.000000 12.219244\nBa Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.068889 0.095782 Ba\n0.750000 0.431111 0.595782 Ba\n0.250000 0.568889 0.404218 Ba\n0.250000 0.931111 0.904218 Ba\n0.250000 0.396917 0.073902 Ho\n0.750000 0.613479 0.212991 Ho\n0.750000 0.886521 0.712991 Ho\n0.250000 0.113479 0.287009 Ho\n0.750000 0.603083 0.926098 Ho\n0.750000 0.896917 0.426098 Ho\n0.250000 0.103083 0.573902 Ho\n0.250000 0.386521 0.787009 Ho\n0.250000 0.782264 0.160636 Cu\n0.750000 0.217736 0.839364 Cu\n0.750000 0.282264 0.339364 Cu\n0.250000 0.717736 0.660636 Cu\n0.250000 0.414640 0.600183 O\n0.750000 0.585360 0.399817 O\n0.750000 0.914640 0.899817 O\n0.250000 0.085360 0.100183 O\n0.003119 0.856411 0.271913 O\n0.503119 0.143589 0.728087 O\n0.996881 0.356411 0.228087 O\n0.496881 0.643589 0.771913 O\n0.996881 0.143589 0.728087 O\n0.496881 0.856411 0.271913 O\n0.003119 0.643589 0.771913 O\n0.503119 0.356411 0.228087 O\n0.494926 0.660912 0.068057 O\n0.994926 0.339088 0.931943 O\n0.505074 0.160912 0.431943 O\n0.005074 0.839088 0.568057 O\n0.994926 0.160912 0.431943 O\n0.494926 0.839088 0.568057 O\n0.005074 0.660912 0.068057 O\n0.505074 0.339088 0.931943 O\n",
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"spacegroup": 62
},
{
"id": "mp-753456",
"created_at": "2022-09-04T14:39:26.757855Z",
"structure_string": "Ce4 Th1 O9\n1.0\n-4.375490 4.375490 2.803681\n4.375490 -4.375490 2.803681\n4.375490 4.375490 -2.803681\nCe Th O\n4 1 9\ndirect\n0.615241 0.936119 0.100687 Ce\n0.063881 0.164568 0.679122 Ce\n0.835432 0.514554 0.899313 Ce\n0.485446 0.384759 0.320878 Ce\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 O\n0.185248 0.584677 0.782256 O\n0.597009 0.814752 0.399429 O\n0.909966 0.730569 0.631288 O\n0.099281 0.278678 0.368712 O\n0.415323 0.197580 0.600571 O\n0.721322 0.090034 0.820603 O\n0.269431 0.900719 0.179397 O\n0.802420 0.402991 0.217744 O\n",
"nsites": 14,
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"elements": [
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"Th",
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],
"chemical_system": "Ce-O-Th",
"density": 7.242914344162408,
"density_atomic": 0.06520577402971144,
"volume": 214.70491238430523,
"volume_molar": 9.235594316012525,
"formula_full": "Ce4 Th1 O9",
"formula_reduced": "Ce4ThO9",
"formula_anonymous": "AB4C9",
"energy": -131.70803284,
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"updated_at": "2021-11-28T01:34:23.708000Z",
"spacegroup": 82
},
{
"id": "mp-1203061",
"created_at": "2022-09-04T14:39:19.536585Z",
"structure_string": "Tc8 F32\n1.0\n5.484986 0.000000 0.000000\n0.000000 10.002398 0.000000\n0.000000 0.000000 11.781774\nTc F\n8 32\ndirect\n0.594488 0.627878 0.176101 Tc\n0.405512 0.127878 0.323899 Tc\n0.905512 0.372122 0.676101 Tc\n0.094488 0.872122 0.823899 Tc\n0.405512 0.372122 0.823899 Tc\n0.594488 0.872122 0.676101 Tc\n0.094488 0.627878 0.323899 Tc\n0.905512 0.127878 0.176101 Tc\n0.409002 0.731432 0.306397 F\n0.590998 0.231432 0.193603 F\n0.090998 0.268568 0.806397 F\n0.909002 0.768568 0.693603 F\n0.590998 0.268568 0.693603 F\n0.409002 0.768568 0.806397 F\n0.909002 0.731432 0.193603 F\n0.090998 0.231432 0.306397 F\n0.280713 0.524211 0.193911 F\n0.719287 0.024211 0.306089 F\n0.219287 0.475789 0.693911 F\n0.780713 0.975789 0.806089 F\n0.719287 0.475789 0.806089 F\n0.280713 0.975789 0.693911 F\n0.780713 0.524211 0.306089 F\n0.219287 0.024211 0.193911 F\n0.456347 0.745229 0.071577 F\n0.543653 0.245229 0.428423 F\n0.043653 0.254771 0.571577 F\n0.956347 0.754771 0.928423 F\n0.543653 0.254771 0.928423 F\n0.456347 0.754771 0.571577 F\n0.956347 0.745229 0.428423 F\n0.043653 0.245229 0.071577 F\n0.731520 0.510234 0.071494 F\n0.268480 0.010234 0.428506 F\n0.768480 0.489766 0.571494 F\n0.231520 0.989766 0.928506 F\n0.268480 0.489766 0.928506 F\n0.731520 0.989766 0.571494 F\n0.231520 0.510234 0.428506 F\n0.768480 0.010234 0.071494 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"F"
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"chemical_system": "F-Tc",
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"density_atomic": 0.06188275624135575,
"volume": 646.3836200829775,
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"formula_full": "Tc8 F32",
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"spacegroup": 61
},
{
"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
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],
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"density": 3.945716841990045,
"density_atomic": 0.09677856557586852,
"volume": 454.6461268379378,
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"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
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},
{
"id": "mp-1361586",
"created_at": "2022-09-04T14:39:30.059460Z",
"structure_string": "Al8 Fe6 O24\n1.0\n5.784452 0.010898 -0.000805\n2.901601 5.003530 0.001366\n8.685406 5.018864 14.195137\nAl Fe O\n8 6 24\ndirect\n0.505017 0.993851 0.502055 Al\n0.496733 0.001550 0.168730 Al\n0.499661 0.498994 0.334671 Al\n0.999916 0.498522 0.168616 Al\n0.008147 0.503698 0.828610 Al\n0.996606 0.502593 0.501975 Al\n0.502929 0.503635 0.829618 Al\n0.502979 0.009265 0.828440 Al\n0.124973 0.127165 0.038092 Fe\n0.506295 0.508090 0.995540 Fe\n0.122815 0.121773 0.375433 Fe\n0.121734 0.122239 0.712022 Fe\n0.876572 0.876813 0.295549 Fe\n0.882033 0.879387 0.618742 Fe\n0.253050 0.255008 0.090273 O\n0.242787 0.244146 0.241933 O\n0.229561 0.728244 0.080928 O\n0.726124 0.231633 0.081054 O\n0.266115 0.264217 0.417343 O\n0.278233 0.755107 0.253439 O\n0.754594 0.278860 0.253261 O\n0.239571 0.236841 0.576594 O\n0.245092 0.720274 0.414240 O\n0.736716 0.738923 0.105410 O\n0.721673 0.243383 0.414200 O\n0.739704 0.740633 0.250749 O\n0.239060 0.240247 0.765721 O\n0.257261 0.786193 0.576274 O\n0.789248 0.254612 0.576340 O\n0.263204 0.264137 0.903848 O\n0.237798 0.725016 0.767375 O\n0.751413 0.749228 0.428051 O\n0.724433 0.238569 0.767410 O\n0.758565 0.755669 0.570506 O\n0.308300 0.735334 0.907972 O\n0.734026 0.309308 0.908173 O\n0.744109 0.744787 0.755517 O\n0.735216 0.736304 0.908193 O\n",
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"elements": [
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"density": 3.7829585311122607,
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"formula_full": "Al8 Fe6 O24",
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{
"id": "mp-1247194",
"created_at": "2022-09-04T14:39:10.648960Z",
"structure_string": "Sr2 Ge14 N20\n1.0\n7.264563 0.000000 0.024803\n0.000000 7.166738 0.000000\n-2.765556 0.000000 9.861136\nSr Ge N\n2 14 20\ndirect\n0.914554 0.024023 0.634939 Sr\n0.914554 0.975977 0.134939 Sr\n0.545116 0.970763 0.826799 Ge\n0.545116 0.029237 0.326799 Ge\n0.349497 0.028064 0.017569 Ge\n0.349497 0.971936 0.517569 Ge\n0.111978 0.393162 0.075206 Ge\n0.111978 0.606838 0.575206 Ge\n0.665543 0.365412 0.993269 Ge\n0.665543 0.634588 0.493269 Ge\n0.851466 0.627487 0.812803 Ge\n0.851466 0.372513 0.312803 Ge\n0.297222 0.621866 0.884401 Ge\n0.297222 0.378134 0.384401 Ge\n0.486242 0.369985 0.689104 Ge\n0.486242 0.630015 0.189104 Ge\n0.772653 0.860107 0.842285 N\n0.772653 0.139893 0.342285 N\n0.572972 0.126698 0.979818 N\n0.572972 0.873302 0.479818 N\n0.317532 0.874800 0.862403 N\n0.317532 0.125200 0.362403 N\n0.141862 0.154463 0.026771 N\n0.141862 0.845537 0.526771 N\n0.284093 0.498403 0.725358 N\n0.284093 0.501597 0.225358 N\n0.458965 0.115949 0.672215 N\n0.458965 0.884051 0.172215 N\n0.886792 0.372394 0.133765 N\n0.886792 0.627606 0.633765 N\n0.080348 0.583501 0.943649 N\n0.080348 0.416499 0.443649 N\n0.707792 0.414732 0.824934 N\n0.707792 0.585268 0.324934 N\n0.497676 0.538591 0.024012 N\n0.497676 0.461409 0.524012 N\n",
"nsites": 36,
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],
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"volume": 513.894085952655,
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"formula_full": "Sr2 Ge14 N20",
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{
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{
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{
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"structure_string": "Mn4 Cr1 Co10 Ge5\n1.0\n16.475413 -2.033109 0.000000\n16.475413 2.033109 0.000000\n16.224522 0.000000 3.512499\nMn Cr Co Ge\n4 1 10 5\ndirect\n0.599823 0.599823 0.599823 Mn\n0.199948 0.199948 0.199948 Mn\n0.800052 0.800052 0.800052 Mn\n0.400177 0.400177 0.400177 Mn\n0.000000 0.000000 0.000000 Cr\n0.050095 0.050095 0.050095 Co\n0.850053 0.850053 0.850053 Co\n0.450064 0.450064 0.450064 Co\n0.650297 0.650297 0.650297 Co\n0.250020 0.250020 0.250020 Co\n0.349703 0.349703 0.349703 Co\n0.149947 0.149947 0.149947 Co\n0.749980 0.749980 0.749980 Co\n0.949905 0.949905 0.949905 Co\n0.549936 0.549936 0.549936 Co\n0.699753 0.699753 0.699753 Ge\n0.500000 0.500000 0.500000 Ge\n0.100083 0.100083 0.100083 Ge\n0.300247 0.300247 0.300247 Ge\n0.899917 0.899917 0.899917 Ge\n",
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{
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"structure_string": "Li1 Mg10 Al1 H24\n1.0\n8.980104 0.000000 0.000000\n0.000000 4.476794 0.000000\n0.000000 0.051959 8.967094\nLi Mg Al H\n1 10 1 24\ndirect\n0.503179 0.500000 0.000000 Li\n0.498983 0.500000 0.500000 Mg\n0.334376 0.005596 0.245614 Mg\n0.166372 0.500000 0.500000 Mg\n0.827521 0.500000 0.000000 Mg\n0.662971 0.000957 0.242010 Mg\n0.831720 0.500000 0.500000 Mg\n0.334376 0.994404 0.754386 Mg\n0.999318 0.997184 0.748292 Mg\n0.999318 0.002816 0.251708 Mg\n0.662971 0.999043 0.757990 Mg\n0.167944 0.500000 0.000000 Al\n0.666805 0.698874 0.599718 H\n0.329334 0.694857 0.599127 H\n0.494287 0.805114 0.851261 H\n0.671484 0.303284 0.901195 H\n0.666805 0.301126 0.400282 H\n0.834765 0.195318 0.653953 H\n0.166294 0.186307 0.655684 H\n0.166294 0.813693 0.344316 H\n0.000934 0.692851 0.598050 H\n0.161857 0.220287 0.142410 H\n0.304479 0.691011 0.093106 H\n0.161857 0.779713 0.857590 H\n0.496233 0.801111 0.347205 H\n0.496233 0.198889 0.652795 H\n0.494287 0.194886 0.148739 H\n0.841010 0.194593 0.149015 H\n0.329334 0.305143 0.400873 H\n0.304479 0.308989 0.906894 H\n0.017994 0.314216 0.908192 H\n0.671484 0.696716 0.098805 H\n0.834765 0.804682 0.346047 H\n0.000934 0.307149 0.401950 H\n0.841010 0.805407 0.850985 H\n0.017994 0.685784 0.091808 H\n",
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{
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{
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"structure_string": "K4 Sn4 Hg6 S16\n1.0\n4.459489 -5.014785 0.000000\n4.459489 5.014785 0.000000\n0.000000 0.000000 20.045983\nK Sn Hg S\n4 4 6 16\ndirect\n0.859589 0.447103 0.882282 K\n0.447103 0.859589 0.117718 K\n0.359589 0.947103 0.617718 K\n0.947103 0.359589 0.382282 K\n0.375384 0.948710 0.863965 Sn\n0.948710 0.375384 0.136035 Sn\n0.875384 0.448710 0.636035 Sn\n0.448710 0.875384 0.363965 Sn\n0.312725 0.391877 0.752982 Hg\n0.391877 0.312725 0.247018 Hg\n0.812725 0.891877 0.747018 Hg\n0.891877 0.812725 0.252982 Hg\n0.015569 0.015569 0.000000 Hg\n0.515569 0.515569 0.500000 Hg\n0.230558 0.401621 0.632976 S\n0.401621 0.230558 0.367024 S\n0.730558 0.901621 0.867024 S\n0.901621 0.730558 0.132976 S\n0.326679 0.302275 0.871861 S\n0.302275 0.326679 0.128139 S\n0.826679 0.802275 0.628139 S\n0.802275 0.826679 0.371861 S\n0.239758 0.784637 0.967056 S\n0.784637 0.239758 0.032944 S\n0.739758 0.284637 0.532944 S\n0.284637 0.739758 0.467056 S\n0.220985 0.795860 0.767123 S\n0.795860 0.220985 0.232877 S\n0.295860 0.720985 0.267123 S\n0.720985 0.295860 0.732877 S\n",
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]
}