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{
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{
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{
"id": "mp-1173789",
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"structure_string": "Na8 Al6 Si6 H6 O28\n1.0\n9.148266 0.000000 0.000000\n0.000000 9.162076 0.000000\n0.000000 0.130531 9.354243\nNa Al Si H O\n8 6 6 6 28\ndirect\n0.814392 0.806272 0.783760 Na\n0.814392 0.193728 0.216240 Na\n0.729362 0.734883 0.268542 Na\n0.729362 0.265117 0.731458 Na\n0.225853 0.771160 0.753796 Na\n0.225853 0.228840 0.246204 Na\n0.194181 0.809932 0.223697 Na\n0.194181 0.190068 0.776303 Na\n0.003715 0.494192 0.752001 Al\n0.003715 0.505808 0.247999 Al\n0.756665 0.000000 0.500000 Al\n0.502760 0.249629 0.998110 Al\n0.502760 0.750371 0.001890 Al\n0.256824 0.000000 0.500000 Al\n0.003515 0.746788 0.496554 Si\n0.003515 0.253212 0.503446 Si\n0.755279 0.500000 0.000000 Si\n0.507427 0.995857 0.249303 Si\n0.507427 0.004143 0.750697 Si\n0.254139 0.500000 0.000000 Si\n0.891626 0.902833 0.120040 H\n0.848806 0.853667 0.069979 H\n0.848806 0.146333 0.930021 H\n0.043934 0.948029 0.900587 H\n0.043934 0.051971 0.099413 H\n0.891626 0.097167 0.879960 H\n0.966732 0.665264 0.344462 O\n0.966732 0.334736 0.655538 O\n0.855862 0.839668 0.532855 O\n0.855862 0.160332 0.467145 O\n0.852198 0.543553 0.857573 O\n0.852198 0.456447 0.142427 O\n0.657806 0.642827 0.042003 O\n0.657806 0.357173 0.957997 O\n0.653206 0.964528 0.346444 O\n0.653206 0.035472 0.653556 O\n0.547457 0.866282 0.856691 O\n0.547457 0.133718 0.143309 O\n0.473057 0.843566 0.164284 O\n0.473057 0.156434 0.835716 O\n0.363976 0.965870 0.653817 O\n0.363976 0.034130 0.346183 O\n0.351504 0.643227 0.953259 O\n0.351504 0.356773 0.046741 O\n0.155684 0.454524 0.860566 O\n0.155684 0.545476 0.139434 O\n0.152387 0.842546 0.470762 O\n0.152387 0.157454 0.529238 O\n0.241754 0.068693 0.010183 O\n0.241754 0.931307 0.989817 O\n0.038045 0.637399 0.631630 O\n0.038045 0.362601 0.368370 O\n0.033310 0.058849 0.202218 O\n0.033310 0.941151 0.797782 O\n",
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"formula_full": "Na8 Al6 Si6 H6 O28",
"formula_reduced": "Na4Al3Si3H3O14",
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{
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"created_at": "2022-09-04T14:44:14.514733Z",
"structure_string": "Ca1 Mg14 Ti1 O16\n1.0\n8.628775 0.000000 0.000000\n0.000000 8.628775 0.000000\n0.000000 0.000000 4.317569\nCa Mg Ti O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255222 0.000000 0.500000 Mg\n0.744778 0.000000 0.500000 Mg\n0.247699 0.500000 0.500000 Mg\n0.752301 0.500000 0.500000 Mg\n0.000000 0.255222 0.500000 Mg\n0.500000 0.247699 0.500000 Mg\n0.000000 0.744778 0.500000 Mg\n0.500000 0.752301 0.500000 Mg\n0.252238 0.252238 0.000000 Mg\n0.747762 0.252238 0.000000 Mg\n0.252238 0.747762 0.000000 Mg\n0.747762 0.747762 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.262705 0.000000 O\n0.500000 0.245672 0.000000 O\n0.000000 0.737295 0.000000 O\n0.500000 0.754328 0.000000 O\n0.250103 0.250103 0.500000 O\n0.749897 0.250103 0.500000 O\n0.250103 0.749897 0.500000 O\n0.749897 0.749897 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.262705 0.000000 0.000000 O\n0.737295 0.000000 0.000000 O\n0.245672 0.500000 0.000000 O\n0.754328 0.500000 0.000000 O\n",
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{
"id": "mp-23266",
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"structure_string": "Ge8 I32\n1.0\n12.925826 0.000000 0.000000\n0.000000 12.925826 0.000000\n0.000000 0.000000 12.925826\nGe I\n8 32\ndirect\n0.130743 0.130743 0.130743 Ge\n0.369257 0.869257 0.630743 Ge\n0.630743 0.369257 0.869257 Ge\n0.869257 0.630743 0.369257 Ge\n0.869257 0.869257 0.869257 Ge\n0.630743 0.130743 0.369257 Ge\n0.369257 0.630743 0.130743 Ge\n0.130743 0.369257 0.630743 Ge\n0.244139 0.244139 0.244139 I\n0.255861 0.755861 0.744139 I\n0.744139 0.255861 0.755861 I\n0.755861 0.744139 0.255861 I\n0.755861 0.755861 0.755861 I\n0.744139 0.244139 0.255861 I\n0.255861 0.744139 0.244139 I\n0.244139 0.255861 0.744139 I\n0.024203 0.010552 0.244719 I\n0.244719 0.024203 0.010552 I\n0.010552 0.244719 0.024203 I\n0.489448 0.755281 0.524203 I\n0.744719 0.475797 0.989448 I\n0.989448 0.744719 0.475797 I\n0.255281 0.975797 0.510552 I\n0.755281 0.524203 0.489448 I\n0.510552 0.255281 0.975797 I\n0.524203 0.489448 0.755281 I\n0.975797 0.510552 0.255281 I\n0.475797 0.989448 0.744719 I\n0.975797 0.989448 0.755281 I\n0.755281 0.975797 0.989448 I\n0.989448 0.755281 0.975797 I\n0.510552 0.244719 0.475797 I\n0.255281 0.524203 0.010552 I\n0.010552 0.255281 0.524203 I\n0.744719 0.024203 0.489448 I\n0.244719 0.475797 0.510552 I\n0.489448 0.744719 0.024203 I\n0.475797 0.510552 0.244719 I\n0.024203 0.489448 0.744719 I\n0.524203 0.010552 0.255281 I\n",
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{
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"structure_string": "Li6 Ru2 O8\n1.0\n5.940676 0.000000 0.000000\n0.000000 5.130994 0.000000\n0.000000 1.779378 4.867018\nLi Ru O\n6 2 8\ndirect\n0.867590 0.750000 0.500000 Li\n0.391020 0.750000 0.500000 Li\n0.621319 0.750000 0.000000 Li\n0.608980 0.250000 0.500000 Li\n0.132410 0.250000 0.500000 Li\n0.378681 0.250000 0.000000 Li\n0.857330 0.250000 0.000000 Ru\n0.142670 0.750000 0.000000 Ru\n0.886771 0.004877 0.773081 O\n0.113229 0.504877 0.773081 O\n0.360175 0.517664 0.241683 O\n0.360175 0.982336 0.758317 O\n0.639825 0.017664 0.241683 O\n0.639825 0.482336 0.758317 O\n0.886771 0.495123 0.226919 O\n0.113229 0.995123 0.226919 O\n",
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{
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"structure_string": "Si6 O12\n1.0\n4.350673 -6.296352 0.000000\n4.350673 6.296352 0.000000\n-4.761493 0.000000 5.991710\nSi O\n6 12\ndirect\n0.270261 0.056899 0.785515 Si\n0.056899 0.785515 0.270261 Si\n0.729739 0.943101 0.214485 Si\n0.943101 0.214485 0.729739 Si\n0.785515 0.270261 0.056899 Si\n0.214485 0.729739 0.943101 Si\n0.776455 0.029411 0.463014 O\n0.842853 0.803233 0.164873 O\n0.536986 0.223545 0.970589 O\n0.223545 0.970589 0.536986 O\n0.835127 0.157147 0.196767 O\n0.196767 0.835127 0.157147 O\n0.803233 0.164873 0.842853 O\n0.157147 0.196767 0.835127 O\n0.164873 0.842853 0.803233 O\n0.970589 0.536986 0.223546 O\n0.029411 0.463014 0.776454 O\n0.463014 0.776454 0.029411 O\n",
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{
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"structure_string": "Tb1 Pr1 Mn4\n1.0\n0.000000 3.700056 3.700056\n3.700056 0.000000 3.700056\n3.700056 3.700056 0.000000\nTb Pr Mn\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Pr\n0.626449 0.626449 0.120652 Mn\n0.626449 0.120652 0.626449 Mn\n0.120652 0.626449 0.626449 Mn\n0.626449 0.626449 0.626449 Mn\n",
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{
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{
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"structure_string": "Br8 O4\n1.0\n4.347932 0.000000 0.000000\n0.000000 7.085290 0.000000\n0.000000 0.000000 10.409580\nBr O\n8 4\ndirect\n0.622526 0.321902 0.507040 Br\n0.377474 0.821902 0.492960 Br\n0.877474 0.321902 0.007040 Br\n0.122526 0.821902 0.992960 Br\n0.071905 0.503110 0.215799 Br\n0.928095 0.003110 0.784201 Br\n0.428095 0.503110 0.715799 Br\n0.571905 0.003110 0.284201 Br\n0.307682 0.696888 0.144791 O\n0.692318 0.196888 0.855209 O\n0.192318 0.696888 0.644791 O\n0.807682 0.196888 0.355209 O\n",
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},
{
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"structure_string": "Yb3 Ti3 O14\n1.0\n3.629999 5.842038 0.000000\n-3.629999 5.842038 0.000000\n0.000000 3.300128 5.771564\nYb Ti O\n3 3 14\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.921688 0.321935 0.323019 O\n0.321935 0.921688 0.323019 O\n0.633001 0.155547 0.096504 O\n0.155547 0.633001 0.096504 O\n0.104098 0.104098 0.663664 O\n0.720480 0.720480 0.095120 O\n0.895902 0.895902 0.336336 O\n0.379119 0.379119 0.320937 O\n0.678065 0.078312 0.676981 O\n0.078312 0.678065 0.676981 O\n0.279520 0.279520 0.904880 O\n0.620881 0.620881 0.679063 O\n0.844453 0.366999 0.903496 O\n0.366999 0.844453 0.903496 O\n",
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"elements": [
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],
"chemical_system": "O-Ti-Yb",
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"density_atomic": 0.08170254808025566,
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"formula_full": "Yb3 Ti3 O14",
"formula_reduced": "Yb3Ti3O14",
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{
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"updated_at": "2021-11-28T01:36:29.749000Z",
"spacegroup": 150
}
]
}