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{
"id": "jvasp-30206",
"created_at": "2022-09-04T14:37:06.802294Z",
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"structure_string": "Ta3 O5 F5\n1.0\n-1.966426 2.003588 11.893206\n1.966426 -2.003588 11.893206\n1.966426 2.003588 -11.893206\nTa O F\n3 5 5\ndirect\n0.000000 0.000000 0.000000 Ta\n0.162895 0.162895 0.000000 Ta\n0.837105 0.837105 0.000000 Ta\n0.838188 0.338188 0.500000 O\n0.500000 0.000000 0.500000 O\n0.081601 0.081601 -0.000000 O\n0.918400 0.918400 0.000000 O\n0.161812 0.661813 0.500001 O\n0.663703 0.163702 0.500000 F\n0.243445 0.243445 0.000000 F\n0.756554 0.756554 -0.000000 F\n0.000000 0.500001 0.500001 F\n0.336298 0.836299 0.500001 F\n",
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{
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"structure_string": "Mn5 O3 F5\n1.0\n6.070681 -0.078066 -0.054662\n2.961795 5.486052 0.065623\n-0.000000 -3.548001 5.067117\nMn O F\n5 3 5\ndirect\n0.123099 0.250690 0.625345 Mn\n0.236570 0.547965 0.273983 Mn\n0.638492 0.753776 0.614899 Mn\n0.638492 0.753775 0.138876 Mn\n0.988557 0.976225 0.988113 Mn\n0.388167 0.794499 0.397250 O\n0.856837 0.710637 0.855319 O\n0.861856 0.730501 0.365250 O\n0.370341 0.241732 0.877272 F\n0.370341 0.241732 0.364461 F\n0.388048 0.771267 0.885635 F\n0.869529 0.258322 0.878460 F\n0.869529 0.258321 0.379863 F\n",
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{
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"created_at": "2022-09-04T14:38:07.571462Z",
"updated_at": "2022-09-04T14:38:07.571483Z",
"structure_string": "Mn5 O3 F5\n1.0\n6.271617 0.013785 0.009776\n3.086538 -5.459547 0.009776\n3.086538 -1.796140 -5.155641\nMn O F\n5 3 5\ndirect\n0.370851 0.370851 0.370850 Mn\n0.380676 0.380676 0.886141 Mn\n0.380676 0.886143 0.380674 Mn\n0.886143 0.380676 0.380674 Mn\n0.978956 0.978956 0.978953 Mn\n0.130570 0.592055 0.130569 O\n0.130570 0.130570 0.592055 O\n0.592055 0.130570 0.130569 O\n0.122300 0.122300 0.122300 F\n0.183106 0.611207 0.611205 F\n0.611206 0.611207 0.183105 F\n0.611207 0.183106 0.611205 F\n0.619031 0.619032 0.619029 F\n",
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{
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"created_at": "2022-09-04T14:36:18.967258Z",
"updated_at": "2022-09-04T14:36:18.967283Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.213102 -0.002039 0.015519\n-0.895718 6.948682 0.015623\n-1.609261 -0.240980 8.028272\nNa Li Ti O\n5 3 5 14\ndirect\n0.513638 0.998662 0.496640 Na\n0.912548 0.844748 0.346496 Na\n0.647116 0.307179 0.812373 Na\n0.074313 0.135227 0.640885 Na\n0.357631 0.710046 0.210900 Na\n0.174154 0.467468 0.915501 Li\n0.857475 0.709936 0.712554 Li\n0.567934 0.152453 0.140340 Li\n0.126241 0.281501 0.265795 Ti\n0.699296 0.425160 0.427132 Ti\n0.452792 0.857627 0.867363 Ti\n0.013625 0.987173 0.994441 Ti\n0.276059 0.577526 0.584133 Ti\n0.041879 0.535828 0.351622 O\n0.463047 0.402796 0.216145 O\n0.833728 0.177771 0.375658 O\n0.405810 0.310297 0.522848 O\n0.682218 0.882682 0.075260 O\n0.600054 0.673203 0.479338 O\n0.124521 0.748091 0.952312 O\n0.969829 0.448027 0.658210 O\n0.486488 0.592887 0.804700 O\n0.205654 0.827240 0.619798 O\n0.752480 0.979851 0.780204 O\n0.945907 0.269408 0.049607 O\n0.310851 0.100603 0.900835 O\n0.219160 0.024917 0.227823 O\n",
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{
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"updated_at": "2022-09-04T14:36:05.465973Z",
"structure_string": "Sm3 Co6 Sn5\n1.0\n4.180057 0.000000 1.141576\n1.595691 7.661528 2.380876\n0.011925 0.002835 8.180078\nSm Co Sn\n3 6 5\ndirect\n0.682809 0.317192 0.317192 Sm\n0.317193 0.682809 0.682808 Sm\n0.000000 0.000000 0.000000 Sm\n0.893419 0.380360 0.832807 Co\n0.106582 0.619641 0.167194 Co\n0.893419 0.832807 0.380360 Co\n0.500000 0.697186 0.302815 Co\n0.500001 0.302815 0.697186 Co\n0.106583 0.167194 0.619641 Co\n0.675805 0.984173 0.664219 Sn\n0.324196 0.335782 0.015827 Sn\n0.675805 0.664219 0.984173 Sn\n0.000000 0.500000 0.500000 Sn\n0.324197 0.015827 0.335782 Sn\n",
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"spacegroup": 71
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{
"id": "jvasp-59677",
"created_at": "2022-09-04T14:38:34.771989Z",
"updated_at": "2022-09-04T14:38:34.772025Z",
"structure_string": "Dy3 Co6 Sn5\n1.0\n4.166645 -0.000000 1.142773\n1.589097 7.554550 2.373373\n0.024938 0.006621 8.076427\nDy Co Sn\n3 6 5\ndirect\n0.682429 0.317572 0.317571 Dy\n0.317573 0.682428 0.682428 Dy\n0.000000 0.000000 0.000000 Dy\n0.892415 0.380140 0.835031 Co\n0.107587 0.619860 0.164968 Co\n0.892415 0.835031 0.380139 Co\n0.500001 0.691422 0.308577 Co\n0.500001 0.308578 0.691422 Co\n0.107587 0.164969 0.619860 Co\n0.675431 0.982892 0.666248 Sn\n0.324571 0.333752 0.017107 Sn\n0.675431 0.666248 0.982892 Sn\n0.000001 0.500000 0.500000 Sn\n0.324571 0.017108 0.333751 Sn\n",
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{
"id": "jvasp-58953",
"created_at": "2022-09-04T14:38:18.547587Z",
"updated_at": "2022-09-04T14:38:18.547596Z",
"structure_string": "Sr12 Cu6 N10\n1.0\n8.663077 0.000000 0.000000\n0.000000 8.663077 0.000000\n0.000000 0.000000 7.326181\nSr Cu N\n12 6 10\ndirect\n0.000000 0.000000 0.499938 Sr\n0.000000 0.000000 -0.000062 Sr\n0.000000 0.500000 0.024009 Sr\n0.500000 0.000000 0.524009 Sr\n0.265509 0.303407 0.711603 Sr\n0.734492 0.696593 0.711603 Sr\n0.696593 0.265509 0.211603 Sr\n0.303407 0.734492 0.211603 Sr\n0.696593 0.734492 0.211603 Sr\n0.734492 0.303407 0.711603 Sr\n0.265509 0.696593 0.711603 Sr\n0.303407 0.265509 0.211603 Sr\n0.000000 0.641171 0.433374 Cu\n0.641171 0.000000 0.933374 Cu\n0.358829 0.000000 0.933374 Cu\n0.500000 0.500000 0.472936 Cu\n0.500000 0.500000 0.972936 Cu\n0.000000 0.358829 0.433374 Cu\n0.286487 0.500000 0.985682 N\n0.000000 0.500000 0.633674 N\n0.500000 0.000000 0.133674 N\n0.000000 0.780636 0.237608 N\n0.780636 0.000000 0.737608 N\n0.219364 0.000000 0.737608 N\n0.000000 0.219364 0.237608 N\n0.500000 0.713514 0.485682 N\n0.713514 0.500000 0.985682 N\n0.500000 0.286487 0.485682 N\n",
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{
"id": "jvasp-120754",
"created_at": "2022-09-04T14:38:49.404108Z",
"updated_at": "2022-09-04T14:38:49.404133Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.423078 0.009817 0.004475\n0.221604 4.479054 0.007492\n-0.004157 -0.073226 14.379554\nFe O F\n10 14 6\ndirect\n0.002464 0.003692 0.985335 Fe\n0.506290 0.502757 0.097962 Fe\n0.525298 0.545465 0.693574 Fe\n0.469387 0.471105 0.501289 Fe\n0.493182 0.506334 0.903355 Fe\n0.474189 0.475668 0.302673 Fe\n0.012972 0.014607 0.403272 Fe\n-0.001780 0.005108 0.602044 Fe\n0.014135 0.970590 0.804844 Fe\n0.010359 0.009577 0.207018 Fe\n0.711016 0.310290 -0.001093 O\n0.808236 0.822717 0.700683 O\n0.791987 0.805083 0.896714 O\n0.697574 0.307307 0.201424 O\n0.692634 0.299546 0.402690 O\n0.701559 0.312027 0.599287 O\n0.297282 0.687459 0.200959 O\n0.306479 0.681839 0.798524 O\n0.293693 0.697986 0.599718 O\n0.291565 0.697187 -0.001923 O\n0.197162 0.187424 0.305982 O\n0.193201 0.186272 0.501871 O\n0.214278 0.193166 0.896470 O\n0.286635 0.685704 0.402706 O\n0.807188 0.824903 0.094957 F\n0.213390 0.195550 0.700921 F\n0.200186 0.185580 0.091791 F\n0.717802 0.312027 0.798093 F\n0.788551 0.806176 0.502416 F\n0.783072 0.796837 0.306441 F\n",
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{
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"created_at": "2022-09-04T14:36:17.007550Z",
"updated_at": "2022-09-04T14:36:17.007566Z",
"structure_string": "Zn10 B6 Rh14\n1.0\n2.856833 0.000000 0.000000\n0.000000 11.120151 -0.000000\n0.000000 -0.000000 11.787668\nZn B Rh\n10 6 14\ndirect\n0.499999 0.750000 0.812332 Zn\n0.499999 0.129768 0.653004 Zn\n0.499999 0.870232 0.346996 Zn\n0.499999 0.629768 0.346996 Zn\n0.499999 0.370232 0.653004 Zn\n0.499999 0.046667 0.865017 Zn\n0.499999 0.953333 0.134983 Zn\n0.499999 0.546667 0.134983 Zn\n0.499999 0.453333 0.865017 Zn\n0.499999 0.250000 0.187668 Zn\n0.499999 0.118487 0.406905 B\n0.499999 0.881513 0.593095 B\n0.499999 0.250000 0.959636 B\n0.499999 0.750000 0.040364 B\n0.499999 0.618486 0.593095 B\n0.499999 0.381513 0.406905 B\n0.000000 0.580120 0.719932 Rh\n0.000000 0.419880 0.280068 Rh\n0.000000 0.080120 0.280068 Rh\n0.000000 0.919880 0.719932 Rh\n0.000000 0.625894 0.964371 Rh\n0.000000 0.374106 0.035629 Rh\n0.000000 0.125894 0.035629 Rh\n0.000000 0.874105 0.964371 Rh\n0.000000 0.250000 0.476028 Rh\n0.000000 0.750000 0.523972 Rh\n0.000000 0.250000 0.816557 Rh\n0.000000 0.750000 0.183443 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "jvasp-116608",
"created_at": "2022-09-04T14:38:43.807567Z",
"updated_at": "2022-09-04T14:38:43.807583Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.182626 0.000000 0.000000\n-0.000000 7.355514 2.397674\n0.000000 -0.337809 8.426090\nNb Se Br\n6 10 14\ndirect\n0.393184 0.519287 0.442396 Nb\n0.606816 0.480712 0.557604 Nb\n0.893184 0.480712 0.557604 Nb\n0.106816 0.519287 0.442396 Nb\n0.250000 0.898442 0.012677 Nb\n0.750000 0.101557 0.987323 Nb\n0.025947 0.697454 0.641292 Se\n0.525947 0.302545 0.358707 Se\n0.474053 0.697454 0.641292 Se\n0.529356 0.782719 0.366323 Se\n0.974053 0.302545 0.358707 Se\n0.029356 0.217281 0.633677 Se\n0.970644 0.782719 0.366323 Se\n0.750000 0.077772 0.264396 Se\n0.250000 0.922227 0.735604 Se\n0.470644 0.217281 0.633677 Se\n0.750000 0.700061 0.638728 Br\n0.250000 0.299938 0.361272 Br\n0.750000 0.203387 0.631276 Br\n0.250000 0.796612 0.368723 Br\n0.113154 0.115894 0.036096 Br\n0.886847 0.884105 0.963904 Br\n0.386846 0.115894 0.036096 Br\n0.113868 0.627858 0.091008 Br\n0.886132 0.372141 0.908992 Br\n0.613869 0.372141 0.908992 Br\n0.386132 0.627858 0.091008 Br\n0.250000 0.448396 0.694577 Br\n0.613154 0.884105 0.963904 Br\n0.750000 0.551603 0.305423 Br\n",
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{
"id": "jvasp-42757",
"created_at": "2022-09-04T14:35:59.799098Z",
"updated_at": "2022-09-04T14:35:59.799121Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.055639 0.115214 0.018189\n-2.926141 5.237106 -0.003743\n-2.979342 -1.790494 9.711324\nLi Fe O F\n5 7 3 13\ndirect\n0.474777 0.731807 0.258415 Li\n0.870398 0.179251 0.566153 Li\n0.095355 0.806726 0.436507 Li\n0.030174 0.768166 0.745514 Li\n0.123759 0.319442 0.930186 Li\n0.932414 0.697367 0.075173 Fe\n0.515439 0.020403 0.013363 Fe\n0.958704 0.247887 0.245402 Fe\n0.512934 0.240885 0.241746 Fe\n0.482627 0.491867 0.521723 Fe\n0.491277 0.281994 0.732806 Fe\n0.487649 0.711007 0.731259 Fe\n0.229603 0.368375 0.621029 O\n0.299059 0.893566 0.133325 O\n0.742522 0.379154 0.121583 O\n0.732487 0.093068 0.374156 F\n0.750427 0.871082 0.133263 F\n0.235248 0.610601 0.372216 F\n0.237850 0.367972 0.133575 F\n0.238533 0.134578 0.368526 F\n0.700459 0.592207 0.375056 F\n0.770132 0.868799 0.631448 F\n0.786811 0.647641 0.866934 F\n0.772481 0.397811 0.632824 F\n0.264968 0.126136 0.868896 F\n0.265244 0.887102 0.630387 F\n0.722699 0.111057 0.865720 F\n0.275981 0.654061 0.872816 F\n",
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{
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"created_at": "2022-09-04T14:38:31.234639Z",
"updated_at": "2022-09-04T14:38:31.234652Z",
"structure_string": "Li8 Al3 Si5\n1.0\n6.268432 0.000000 -0.000000\n0.000000 6.268432 0.000000\n0.000000 0.000000 6.268432\nLi Al Si\n8 3 5\ndirect\n0.256044 0.743956 0.256044 Li\n0.743956 0.256044 0.256044 Li\n0.256044 0.256044 0.743956 Li\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.743956 0.743956 0.743956 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.249437 0.249437 0.249437 Si\n0.500000 0.500000 0.500000 Si\n0.750563 0.249437 0.750563 Si\n0.750563 0.750563 0.249437 Si\n0.249437 0.750563 0.750563 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Al",
"Si"
],
"chemical_system": "Al-Li-Si",
"density": 1.8667900518084053,
"density_atomic": 0.06495958260046597,
"volume": 246.30700136126228,
"volume_molar": 9.270596452318957,
"formula_full": "Li8 Al3 Si5",
"formula_reduced": "Li8Al3Si5",
"formula_anonymous": "A3B5C8",
"energy_above_hull": 2.0470438374999995,
"spacegroup": 215
}
]
}