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{
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{
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"structure_string": "Na4 Te2 O10\n1.0\n0.000000 0.000000 5.880267\n6.707134 0.000000 0.000000\n3.353567 6.874949 0.000000\nNa Te O\n4 2 10\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.750000 0.328646 0.342708 Na\n0.250000 0.671354 0.657292 Na\n0.750000 0.789763 0.420474 Te\n0.250000 0.210237 0.579526 Te\n0.250000 0.855433 0.289134 O\n0.750000 0.144567 0.710866 O\n0.942386 0.662683 0.281575 O\n0.057614 0.944257 0.718425 O\n0.557614 0.662683 0.281575 O\n0.442386 0.944257 0.718425 O\n0.057614 0.337317 0.718425 O\n0.942386 0.055743 0.281575 O\n0.442386 0.337317 0.718425 O\n0.557614 0.055743 0.281575 O\n",
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{
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"structure_string": "Rb8 Mn2 As4 S16\n1.0\n9.208409 0.000000 0.000000\n-0.353028 9.361697 0.000000\n-2.803485 -3.227581 10.534970\nRb Mn As S\n8 2 4 16\ndirect\n0.435827 0.518639 0.752250 Rb\n0.564173 0.481361 0.247750 Rb\n0.263953 0.983444 0.961009 Rb\n0.736047 0.016556 0.038991 Rb\n0.102432 0.739662 0.520420 Rb\n0.897568 0.260338 0.479580 Rb\n0.889275 0.317440 0.871034 Rb\n0.110725 0.682560 0.128966 Rb\n0.650848 0.860981 0.572889 Mn\n0.349152 0.139019 0.427111 Mn\n0.452811 0.111851 0.726720 As\n0.547189 0.888149 0.273280 As\n0.867944 0.687529 0.755621 As\n0.132056 0.312471 0.244379 As\n0.514382 0.259465 0.917481 S\n0.485618 0.740535 0.082519 S\n0.475047 0.879318 0.724994 S\n0.524953 0.120682 0.275006 S\n0.230540 0.133491 0.611425 S\n0.769460 0.866509 0.388575 S\n0.903067 0.922799 0.752129 S\n0.096933 0.077201 0.247871 S\n0.073081 0.579610 0.758389 S\n0.926919 0.420390 0.241611 S\n0.600732 0.164168 0.613805 S\n0.399268 0.835832 0.386195 S\n0.787280 0.668185 0.914782 S\n0.212720 0.331815 0.085218 S\n0.691556 0.590174 0.576201 S\n0.308444 0.409826 0.423799 S\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:46:10.415193Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.559686 0.546440 0.195894 Rb\n0.189643 0.203602 0.554414 Rb\n0.449944 0.440586 0.806218 Rb\n0.798230 0.806076 0.448919 Rb\n0.369390 0.382823 0.381361 Ta\n0.632020 0.620020 0.616014 Ta\n0.875078 0.878807 0.874555 Cu\n0.116650 0.132465 0.134203 Cu\n0.765376 0.091698 0.178063 Se\n0.470703 0.172131 0.087024 Se\n0.175564 0.464343 0.777355 Se\n0.086521 0.776228 0.461737 Se\n0.906449 0.231836 0.543745 Se\n0.832071 0.530754 0.226787 Se\n0.543083 0.817995 0.908377 Se\n0.219920 0.920918 0.830601 Se\n",
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"elements": [
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],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 4.645868773783135,
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"volume": 522.7446571907628,
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"formula_full": "Rb4 Ta2 Cu2 Se8",
"formula_reduced": "Rb2TaCuSe4",
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},
{
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"structure_string": "Sr1 Fe2 As2\n1.0\n-1.986490 1.986490 5.811863\n1.986490 -1.986490 5.811863\n1.986490 1.986490 -5.811863\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.647258 0.647258 0.000000 As\n0.352742 0.352742 0.000000 As\n",
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"formula_full": "Sr1 Fe2 As2",
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"updated_at": "2021-11-28T01:37:18.812000Z",
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},
{
"id": "mp-1191326",
"created_at": "2022-09-04T14:46:10.431552Z",
"structure_string": "In4 Te4 Br4 O12\n1.0\n7.045159 0.000000 0.000000\n0.000000 7.301850 0.000000\n0.000000 1.981302 8.571273\nIn Te Br O\n4 4 4 12\ndirect\n0.749460 0.297025 0.328533 In\n0.249460 0.202975 0.671467 In\n0.250540 0.702975 0.671467 In\n0.750540 0.797025 0.328533 In\n0.223406 0.552740 0.306591 Te\n0.723406 0.947260 0.693409 Te\n0.776594 0.447260 0.693409 Te\n0.276594 0.052740 0.306591 Te\n0.705404 0.612510 0.091160 Br\n0.205404 0.887490 0.908840 Br\n0.294596 0.387490 0.908840 Br\n0.794596 0.112510 0.091160 Br\n0.282075 0.491590 0.529182 O\n0.782075 0.008410 0.470818 O\n0.717925 0.508410 0.470818 O\n0.217925 0.991590 0.529182 O\n0.054657 0.752493 0.324812 O\n0.554657 0.747507 0.675188 O\n0.945343 0.247507 0.675188 O\n0.445343 0.252493 0.324812 O\n0.053387 0.345174 0.320966 O\n0.553387 0.154826 0.679034 O\n0.946613 0.654826 0.679034 O\n0.446613 0.845174 0.320966 O\n",
"nsites": 24,
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"elements": [
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"Br",
"O"
],
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"formula_full": "In4 Te4 Br4 O12",
"formula_reduced": "InTeBrO3",
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"energy_per_atom": -5.319048363333333,
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"spacegroup": 14
}
]
}