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{
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"structure_string": "Li2 Ti2 Si4 O12\n1.0\n5.140040 0.011702 1.349932\n1.507486 6.356445 0.789669\n0.001168 0.118806 6.579239\nLi Ti Si O\n2 2 4 12\ndirect\n0.750000 0.267028 0.732973 Li\n0.250000 0.732973 0.267027 Li\n0.250000 0.086824 0.913176 Ti\n0.750000 0.913177 0.086824 Ti\n0.221393 0.204050 0.391429 Si\n0.278608 0.608572 0.795950 Si\n0.778608 0.795951 0.608571 Si\n0.721393 0.391429 0.204049 Si\n0.169700 0.110747 0.634565 O\n0.330302 0.365436 0.889254 O\n0.425603 0.364361 0.344701 O\n0.074398 0.655300 0.635639 O\n0.836880 0.215746 0.026333 O\n0.574398 0.635640 0.655299 O\n0.163120 0.784255 0.973667 O\n0.336880 0.026333 0.215745 O\n0.669700 0.634565 0.110746 O\n0.830301 0.889254 0.365435 O\n0.925603 0.344701 0.364361 O\n0.663121 0.973668 0.784254 O\n",
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{
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"structure_string": "Lu2 Bi6 O12\n1.0\n6.941301 -0.150151 -0.153680\n-0.307712 6.936103 -0.153680\n-0.307713 -0.314781 6.930659\nLu Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.073339 0.557519 0.252123 Bi\n0.252123 0.073339 0.557520 Bi\n0.442481 0.747877 0.926661 Bi\n0.557520 0.252123 0.073339 Bi\n0.747877 0.926661 0.442480 Bi\n0.926661 0.442480 0.747877 Bi\n0.805036 0.597628 0.469155 O\n0.694719 0.931879 0.061798 O\n0.597629 0.469155 0.805036 O\n0.530845 0.194964 0.402372 O\n0.469156 0.805036 0.597629 O\n0.068121 0.938202 0.305281 O\n0.305282 0.068121 0.938202 O\n0.194964 0.402371 0.530845 O\n0.931879 0.061798 0.694719 O\n0.061799 0.694718 0.931879 O\n0.402372 0.530844 0.194964 O\n0.938202 0.305281 0.068121 O\n",
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{
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"created_at": "2022-09-04T14:37:07.540651Z",
"updated_at": "2022-09-04T14:37:07.540674Z",
"structure_string": "Nd4 Rh4 O12\n1.0\n5.379336 0.000000 0.000000\n-0.000000 5.879534 0.000000\n0.000000 0.000000 7.815947\nNd Rh O\n4 4 12\ndirect\n0.474288 0.577652 0.750000 Nd\n0.974288 0.922347 0.250000 Nd\n0.025713 0.077653 0.750000 Nd\n0.525713 0.422347 0.250000 Nd\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.888347 0.464555 0.750000 O\n0.388347 0.035445 0.250000 O\n0.816572 0.195709 0.053238 O\n0.316571 0.304290 0.946762 O\n0.683429 0.695709 0.446762 O\n0.316571 0.304290 0.553238 O\n0.183429 0.804290 0.946762 O\n0.683429 0.695709 0.053238 O\n0.111654 0.535444 0.250000 O\n0.816572 0.195709 0.446762 O\n0.183429 0.804290 0.553238 O\n0.611654 0.964555 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:37:19.359987Z",
"updated_at": "2022-09-04T14:37:19.360011Z",
"structure_string": "Hf8 N8 O4\n1.0\n3.092589 -0.000000 0.000000\n-0.000000 8.417091 0.000000\n0.000000 0.000000 8.465810\nHf N O\n8 8 4\ndirect\n0.250000 0.178878 0.004810 Hf\n0.250000 0.500979 0.181923 Hf\n0.750000 0.000979 0.318077 Hf\n0.750000 0.678878 0.495190 Hf\n0.250000 0.321122 0.504810 Hf\n0.250000 0.999021 0.681923 Hf\n0.750000 0.499021 0.818077 Hf\n0.750000 0.821122 0.995190 Hf\n0.250000 0.633320 0.952420 N\n0.750000 0.055590 0.875637 N\n0.250000 0.555590 0.624363 N\n0.750000 0.133320 0.547580 N\n0.250000 0.944410 0.124363 N\n0.750000 0.444410 0.375637 N\n0.750000 0.366680 0.047580 N\n0.250000 0.866680 0.452420 N\n0.750000 0.810543 0.724874 O\n0.750000 0.689457 0.224874 O\n0.250000 0.189457 0.275126 O\n0.250000 0.310543 0.775126 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.743900Z",
"structure_string": "Mg2 Co2 Si4 O12\n1.0\n4.889059 -0.122626 0.876046\n1.018935 6.397623 0.527523\n-0.211533 -0.020107 6.496225\nMg Co Si O\n2 2 4 12\ndirect\n0.750001 0.271610 0.728388 Mg\n0.250002 0.728388 0.271612 Mg\n0.250000 0.085166 0.914834 Co\n0.750000 0.914835 0.085165 Co\n0.290220 0.208703 0.394102 Si\n0.209781 0.605897 0.791296 Si\n0.790220 0.394102 0.208704 Si\n0.709782 0.791295 0.605897 Si\n0.642422 0.971000 0.777607 O\n0.857580 0.222391 0.028999 O\n0.631342 0.616953 0.144922 O\n0.868660 0.855077 0.383046 O\n0.368659 0.383044 0.855077 O\n-0.089348 0.585044 0.704572 O\n0.089349 0.414955 0.295426 O\n0.410653 0.704572 0.585045 O\n0.357579 0.028998 0.222393 O\n0.589350 0.295427 0.414954 O\n0.131342 0.144921 0.616953 O\n0.142423 0.777608 0.971000 O\n",
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"formula_full": "Mg2 Co2 Si4 O12",
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{
"id": "jvasp-42689",
"created_at": "2022-09-04T14:37:07.777126Z",
"updated_at": "2022-09-04T14:37:07.777142Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.685520 0.000000 0.000000\n0.000000 5.744080 0.000000\n0.000000 0.000000 7.951426\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.089075 0.000000 0.448810 Li\n0.589075 0.500000 0.551190 Li\n0.027704 0.000000 0.977739 Mn\n0.527704 0.500000 0.022261 Mn\n0.593733 0.000000 0.236300 P\n0.093732 0.500000 0.763701 P\n0.066594 0.636419 0.212917 H\n0.566594 0.863581 0.787083 H\n0.566594 0.136419 0.787083 H\n0.066594 0.363581 0.212917 H\n0.222388 0.714935 0.860803 O\n0.264081 0.000000 0.222744 O\n0.687985 0.000000 0.420461 O\n0.695059 0.000000 0.785144 O\n0.722388 0.214935 0.139197 O\n0.222388 0.285065 0.860803 O\n0.195059 0.500000 0.214857 O\n0.187985 0.500000 0.579540 O\n0.764081 0.500000 0.777256 O\n0.722388 0.785065 0.139197 O\n",
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"formula_full": "Li2 Mn2 P2 H4 O10",
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{
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"created_at": "2022-09-04T14:37:33.588043Z",
"updated_at": "2022-09-04T14:37:33.588059Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n5.086563 0.016106 1.369840\n1.507454 6.155196 0.793730\n0.020708 0.017262 6.386559\nLi Al Si O\n2 2 4 12\ndirect\n0.750000 0.271476 0.728524 Li\n0.249999 0.728525 0.271476 Li\n0.250000 0.092405 0.907595 Al\n0.749999 0.907596 0.092405 Al\n0.260054 0.612237 0.800306 Si\n0.239946 0.199695 0.387763 Si\n0.739945 0.387764 0.199694 Si\n0.760053 0.800306 0.612237 Si\n0.857428 0.192607 0.025481 O\n0.142571 0.807394 0.974519 O\n0.357429 0.025481 0.192607 O\n0.798990 0.903088 0.366707 O\n0.701008 0.633294 0.096913 O\n0.298991 0.366707 0.903087 O\n0.567953 0.625552 0.662939 O\n0.067953 0.662939 0.625552 O\n0.432046 0.374449 0.337062 O\n0.932046 0.337062 0.374449 O\n0.201009 0.096913 0.633293 O\n0.642570 0.974520 0.807394 O\n",
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"elements": [
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"formula_full": "Li2 Al2 Si4 O12",
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{
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"created_at": "2022-09-04T14:37:06.762160Z",
"updated_at": "2022-09-04T14:37:06.762185Z",
"structure_string": "Na5 Zr2 F13\n1.0\n5.648684 0.000000 -0.000000\n-2.824343 5.868777 -0.579391\n-0.000000 0.398120 9.115456\nNa Zr F\n5 2 13\ndirect\n0.809270 0.618541 0.111832 Na\n0.662589 0.325179 0.578407 Na\n-0.000000 -0.000000 0.500000 Na\n0.337411 0.674821 0.421594 Na\n0.190730 0.381460 0.888169 Na\n0.081607 0.163216 0.219508 Zr\n0.918393 0.836785 0.780493 Zr\n0.835016 0.110921 0.730842 F\n0.164984 0.889079 0.269159 F\n0.638505 0.705270 0.606394 F\n0.361495 0.294730 0.393606 F\n0.933234 0.294730 0.393606 F\n0.406861 0.349536 0.110791 F\n0.057325 0.650464 0.889209 F\n0.593139 0.650464 0.889209 F\n0.942675 0.349536 0.110791 F\n0.000000 0.000000 0.000000 F\n0.724094 0.889079 0.269159 F\n0.275906 0.110921 0.730842 F\n0.066766 0.705270 0.606394 F\n",
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"created_at": "2022-09-04T14:37:33.357447Z",
"updated_at": "2022-09-04T14:37:33.357468Z",
"structure_string": "Ag4 Te4 O12\n1.0\n0.000000 5.487749 0.007000\n7.499367 0.000000 0.000000\n0.000000 -1.355409 -6.844386\nAg Te O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.429987 0.750000 0.174410 Ag\n0.570013 0.250000 0.825591 Ag\n0.481158 0.250000 0.316834 Te\n0.518842 0.750000 0.683167 Te\n-0.000000 0.000000 0.500000 Te\n-0.000000 0.500000 0.500000 Te\n0.236404 0.516988 0.328015 O\n0.236404 0.983013 0.328015 O\n0.741047 0.065271 0.271414 O\n0.258953 0.565271 0.728587 O\n0.890362 0.750000 0.438842 O\n0.258953 0.934729 0.728587 O\n0.109638 0.250000 0.561159 O\n0.331616 0.250000 0.051783 O\n0.741047 0.434729 0.271414 O\n0.763596 0.483013 0.671986 O\n0.763596 0.016987 0.671986 O\n0.668384 0.750000 0.948218 O\n",
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{
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"created_at": "2022-09-04T14:37:06.591037Z",
"updated_at": "2022-09-04T14:37:06.591057Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
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"formula_full": "Ca2 Zn2 Si2 H4 O10",
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{
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"created_at": "2022-09-04T14:38:45.520195Z",
"updated_at": "2022-09-04T14:38:45.520222Z",
"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.473068 0.000096 -0.000035\n0.000105 5.272940 -0.006828\n-0.000016 0.013985 7.536287\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.005267 0.991840 0.250022 La\n0.494698 0.492165 0.750022 La\n0.500673 0.000578 0.499889 Mn\n0.999326 0.500503 -0.000109 Mn\n0.503620 0.529284 0.250268 Zn\n0.996382 0.029305 0.750277 Zn\n0.500992 0.000678 0.000433 Fe\n0.999003 0.500569 0.500425 Fe\n0.732278 0.735642 0.444203 O\n0.767680 0.235720 0.944184 O\n0.763259 0.228242 0.555413 O\n0.503004 0.927673 0.745253 O\n0.498102 0.139894 0.254982 O\n0.224048 0.226808 0.944377 O\n0.271168 0.719301 0.055131 O\n0.228865 0.219365 0.555144 O\n0.736758 0.728218 0.055410 O\n0.001901 0.639915 0.754987 O\n0.275916 0.726810 0.444441 O\n0.997052 0.427505 0.245252 O\n",
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{
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"created_at": "2022-09-04T14:38:44.543023Z",
"updated_at": "2022-09-04T14:38:44.543057Z",
"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.068653 -0.000000 0.000000\n0.000000 5.625440 0.015429\n-0.000000 -0.009880 5.807063\nLa Y Sc O\n3 1 4 12\ndirect\n-0.000000 0.990193 0.048873 La\n0.500000 0.489470 0.455979 La\n0.500000 0.014026 0.948943 La\n-0.000000 0.519041 0.559993 Y\n0.246735 0.498786 0.002485 Sc\n0.754447 0.002268 0.500036 Sc\n0.753264 0.498786 0.002485 Sc\n0.245552 0.002268 0.500036 Sc\n0.814477 0.692240 0.307853 O\n0.191876 0.793268 0.792981 O\n0.185523 0.692240 0.307853 O\n0.808123 0.793268 0.792981 O\n0.696006 0.297203 0.704227 O\n-0.000000 0.130129 0.465106 O\n0.500000 0.903168 0.529183 O\n0.500000 0.598995 0.037145 O\n0.700757 0.194196 0.197084 O\n-0.000000 0.399057 0.945440 O\n0.299243 0.194196 0.197084 O\n0.303994 0.297203 0.704227 O\n",
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"volume": 263.5822129168739,
"volume_molar": 7.936645940088526,
"formula_full": "La3 Y1 Sc4 O12",
"formula_reduced": "La3YSc4O12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.8376636725,
"spacegroup": 6
}
]
}