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{
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{
"id": "mp-1207498",
"created_at": "2022-09-04T14:41:55.632236Z",
"structure_string": "Zr12 Si2 I28\n1.0\n7.434631 -8.131603 0.000000\n7.434631 8.131603 0.000000\n0.000000 0.000000 13.256957\nZr Si I\n12 2 28\ndirect\n0.953153 0.178353 0.114902 Zr\n0.046847 0.821647 0.885098 Zr\n0.546847 0.321647 0.614902 Zr\n0.678353 0.453153 0.385098 Zr\n0.453153 0.678353 0.385098 Zr\n0.321647 0.546847 0.614902 Zr\n0.821647 0.046847 0.885098 Zr\n0.178353 0.953153 0.114902 Zr\n0.358172 0.358172 0.397152 Zr\n0.641828 0.641828 0.602848 Zr\n0.141828 0.141828 0.897152 Zr\n0.858172 0.858172 0.102848 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.287054 0.534222 0.251959 I\n0.712946 0.465778 0.748041 I\n0.212946 0.965778 0.751959 I\n0.034222 0.787054 0.248041 I\n0.787054 0.034222 0.248041 I\n0.965778 0.212946 0.751959 I\n0.465778 0.712946 0.748041 I\n0.534222 0.287054 0.251959 I\n0.113632 0.362708 0.010432 I\n0.886368 0.637293 0.989568 I\n0.386368 0.137293 0.510432 I\n0.862708 0.613632 0.489568 I\n0.613632 0.862707 0.489568 I\n0.137292 0.386368 0.510432 I\n0.637293 0.886368 0.989568 I\n0.362708 0.113632 0.010432 I\n0.897489 0.397489 0.250000 I\n0.102511 0.602511 0.750000 I\n0.602511 0.102511 0.750000 I\n0.397489 0.897489 0.250000 I\n0.748927 0.251073 0.000000 I\n0.251073 0.748927 0.000000 I\n0.751073 0.248927 0.500000 I\n0.248927 0.751073 0.500000 I\n0.152563 0.152563 0.263573 I\n0.847437 0.847437 0.736427 I\n0.347437 0.347437 0.763573 I\n0.652563 0.652563 0.236427 I\n",
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},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
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"elements": [
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"Si",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
"density_atomic": 0.06484819594379354,
"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
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"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-1105139",
"created_at": "2022-09-04T14:44:27.352482Z",
"structure_string": "Zr12 Sb4\n1.0\n-5.719655 5.719655 2.858735\n5.719655 -5.719655 2.858735\n5.719655 5.719655 -2.858735\nZr Sb\n12 4\ndirect\n0.319991 0.133255 0.024314 Zr\n0.108941 0.295677 0.975686 Zr\n0.704323 0.680009 0.813264 Zr\n0.866745 0.891059 0.186736 Zr\n0.665472 0.998765 0.618392 Zr\n0.380373 0.047080 0.381608 Zr\n0.952920 0.334528 0.333293 Zr\n0.001235 0.619627 0.666707 Zr\n0.545471 0.947486 0.969005 Zr\n0.978481 0.576465 0.030995 Zr\n0.423535 0.454529 0.402015 Zr\n0.052514 0.021519 0.597985 Zr\n0.235400 0.491141 0.675565 Sb\n0.815577 0.559836 0.324435 Sb\n0.440164 0.764600 0.255741 Sb\n0.508859 0.184423 0.744259 Sb\n",
"nsites": 16,
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"updated_at": "2021-11-28T01:36:38.072000Z",
"spacegroup": 82
},
{
"id": "mp-1195256",
"created_at": "2022-09-04T14:44:58.436577Z",
"structure_string": "Zr12 Sb28 Pd4\n1.0\n3.990836 0.000000 0.000000\n0.000000 14.727074 0.000000\n0.000000 0.000000 17.793034\nZr Sb Pd\n12 28 4\ndirect\n0.250000 0.310634 0.846475 Zr\n0.250000 0.189366 0.346475 Zr\n0.750000 0.689366 0.153525 Zr\n0.750000 0.810634 0.653525 Zr\n0.250000 0.029359 0.869374 Zr\n0.250000 0.470641 0.369374 Zr\n0.750000 0.970641 0.130626 Zr\n0.750000 0.529359 0.630626 Zr\n0.250000 0.588831 0.891803 Zr\n0.250000 0.911169 0.391803 Zr\n0.750000 0.411169 0.108197 Zr\n0.750000 0.088831 0.608197 Zr\n0.250000 0.195242 0.518706 Sb\n0.250000 0.304758 0.018706 Sb\n0.750000 0.804758 0.481294 Sb\n0.750000 0.695242 0.981294 Sb\n0.250000 0.429889 0.536042 Sb\n0.250000 0.070111 0.036042 Sb\n0.750000 0.570111 0.463958 Sb\n0.750000 0.929889 0.963958 Sb\n0.250000 0.939398 0.571313 Sb\n0.250000 0.560602 0.071313 Sb\n0.750000 0.060602 0.428687 Sb\n0.750000 0.439398 0.928687 Sb\n0.250000 0.676135 0.592976 Sb\n0.250000 0.823865 0.092976 Sb\n0.750000 0.323865 0.407024 Sb\n0.750000 0.176135 0.907024 Sb\n0.250000 0.147075 0.727957 Sb\n0.250000 0.352925 0.227957 Sb\n0.750000 0.852925 0.272043 Sb\n0.750000 0.647075 0.772043 Sb\n0.250000 0.480576 0.748723 Sb\n0.250000 0.019424 0.248723 Sb\n0.750000 0.519424 0.251277 Sb\n0.750000 0.980576 0.751277 Sb\n0.250000 0.819891 0.783761 Sb\n0.250000 0.680109 0.283761 Sb\n0.750000 0.180109 0.216239 Sb\n0.750000 0.319891 0.716239 Sb\n0.250000 0.809703 0.934399 Pd\n0.250000 0.690297 0.434399 Pd\n0.750000 0.190297 0.065601 Pd\n0.750000 0.309703 0.565601 Pd\n",
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},
{
"id": "mp-1188413",
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"structure_string": "Zr12 Rh4\n1.0\n-5.379703 5.379703 2.875053\n5.379703 -5.379703 2.875053\n5.379703 5.379703 -2.875053\nZr Rh\n12 4\ndirect\n0.671006 0.863401 0.000000 Zr\n0.863401 0.671006 0.000000 Zr\n0.136599 0.136599 0.807605 Zr\n0.328994 0.328994 0.192395 Zr\n0.000000 0.354859 0.354859 Zr\n0.000000 0.645141 0.645141 Zr\n0.645141 0.000000 0.645141 Zr\n0.354859 0.000000 0.354859 Zr\n0.044150 0.453518 0.000000 Zr\n0.453518 0.044150 0.000000 Zr\n0.546482 0.546482 0.590632 Zr\n0.955850 0.955850 0.409368 Zr\n0.500000 0.792463 0.292463 Rh\n0.500000 0.207537 0.707537 Rh\n0.207537 0.500000 0.707537 Rh\n0.792463 0.500000 0.292463 Rh\n",
"nsites": 16,
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},
{
"id": "mp-1196218",
"created_at": "2022-09-04T14:47:00.335861Z",
"structure_string": "Zr12 Re12 Si24\n1.0\n0.000000 0.000000 -8.098535\n0.000000 -9.334211 0.000000\n-10.100669 0.000000 0.000000\nZr Re Si\n12 12 24\ndirect\n0.748560 0.826774 0.046334 Zr\n0.748560 0.173226 0.953666 Zr\n0.251440 0.673226 0.546334 Zr\n0.251440 0.326774 0.453666 Zr\n0.251440 0.173226 0.953666 Zr\n0.251440 0.826774 0.046334 Zr\n0.748560 0.326774 0.453666 Zr\n0.748560 0.673226 0.546334 Zr\n0.500000 0.831433 0.319576 Zr\n0.500000 0.168567 0.680424 Zr\n0.500000 0.668567 0.819576 Zr\n0.500000 0.331433 0.180424 Zr\n0.750027 0.585514 0.257802 Re\n0.750027 0.414486 0.742198 Re\n0.249973 0.914486 0.757802 Re\n0.249973 0.085514 0.242198 Re\n0.249973 0.414486 0.742198 Re\n0.249973 0.585514 0.257802 Re\n0.750027 0.085514 0.242198 Re\n0.750027 0.914486 0.757802 Re\n0.744118 0.000000 0.500000 Re\n0.255882 0.500000 0.000000 Re\n0.255882 0.000000 0.500000 Re\n0.744118 0.500000 0.000000 Re\n0.854337 0.832985 0.318669 Si\n0.854337 0.167015 0.681331 Si\n0.145663 0.667015 0.818669 Si\n0.145663 0.332985 0.181331 Si\n0.145663 0.167015 0.681331 Si\n0.145663 0.832985 0.318669 Si\n0.854337 0.332985 0.181331 Si\n0.854337 0.667015 0.818669 Si\n0.500000 0.534235 0.383409 Si\n0.500000 0.465765 0.616591 Si\n0.500000 0.965765 0.883409 Si\n0.500000 0.034235 0.116591 Si\n0.000000 0.527642 0.380986 Si\n0.000000 0.472358 0.619014 Si\n0.000000 0.972358 0.880986 Si\n0.000000 0.027642 0.119014 Si\n0.500000 0.631926 0.100158 Si\n0.500000 0.368074 0.899842 Si\n0.500000 0.868074 0.600158 Si\n0.500000 0.131926 0.399842 Si\n0.000000 0.625195 0.091530 Si\n0.000000 0.374805 0.908470 Si\n0.000000 0.874805 0.591530 Si\n0.000000 0.125195 0.408470 Si\n",
"nsites": 48,
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"density": 8.706122474219145,
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"formula_full": "Zr12 Re12 Si24",
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},
{
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