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{
"id": "jvasp-115882",
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"structure_string": "Ti1 N1 Cl4\n1.0\n-4.092462 4.092462 2.023802\n4.092462 -4.092462 2.023802\n4.092462 4.092462 -2.023802\nTi N Cl\n1 1 4\ndirect\n-0.057469 -0.057469 -0.000000 Ti\n0.442535 0.442535 -0.000000 N\n0.212024 0.027828 0.354835 Cl\n0.857188 0.212024 0.184196 Cl\n0.027828 0.672992 0.815803 Cl\n0.672992 0.857188 0.645164 Cl\n",
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{
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"structure_string": "S2 F2\n1.0\n3.167324 0.000000 -0.000000\n-0.000000 3.167324 0.000000\n-0.000000 -0.000000 6.775686\nS F\n2 2\ndirect\n0.000000 0.000000 0.249902 S\n0.499998 0.499998 0.750098 S\n0.000000 0.000000 0.749931 F\n0.499998 0.499998 0.250070 F\n",
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{
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"structure_string": "Na12 B4 O12\n1.0\n0.000000 5.692641 -0.003559\n7.458093 0.000000 0.000000\n0.000000 -5.320242 -8.009287\nNa B O\n12 4 12\ndirect\n0.400275 0.220150 0.776340 Na\n0.599726 0.720150 0.723660 Na\n0.599726 0.779850 0.223660 Na\n0.400274 0.279850 0.276340 Na\n0.791868 0.473952 0.045167 Na\n0.208132 0.973952 0.454834 Na\n0.208132 0.526047 0.954834 Na\n0.791868 0.026048 0.545167 Na\n0.954175 0.849463 0.070323 Na\n0.045825 0.349463 0.429677 Na\n0.045825 0.150537 0.929678 Na\n0.954176 0.650537 0.570323 Na\n0.720152 0.339938 0.653672 B\n0.279849 0.839938 0.846329 B\n0.279849 0.660061 0.346328 B\n0.720151 0.160061 0.153672 B\n0.941023 0.146758 0.130026 O\n0.058977 0.646757 0.369974 O\n0.058977 0.853242 0.869974 O\n0.941024 0.353242 0.630026 O\n0.485267 0.266406 0.047021 O\n0.514734 0.766406 0.452979 O\n0.514734 0.733594 0.952979 O\n0.485267 0.233594 0.547022 O\n0.747364 0.082713 0.293941 O\n0.252636 0.582713 0.206059 O\n0.252636 0.917287 0.706059 O\n0.747365 0.417287 0.793942 O\n",
"nsites": 28,
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"volume": 340.18547616682895,
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{
"id": "jvasp-94236",
"created_at": "2022-09-04T14:36:09.897195Z",
"updated_at": "2022-09-04T14:36:09.897216Z",
"structure_string": "Mg6 Fe1 C1\n1.0\n6.072016 -1.250959 0.000000\n-4.119371 7.134957 0.000000\n0.000000 0.000000 3.726017\nMg Fe C\n6 1 1\ndirect\n0.786665 0.394269 0.250000 Mg\n0.786666 0.892396 0.250000 Mg\n0.269124 0.063295 0.750001 Mg\n0.269124 0.705830 0.750001 Mg\n0.898562 0.199281 0.750001 Mg\n0.701522 0.600761 0.750001 Mg\n0.289489 0.394744 0.250000 Fe\n0.998854 0.749426 0.250000 C\n",
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{
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"created_at": "2022-09-04T14:36:13.541946Z",
"updated_at": "2022-09-04T14:36:13.541975Z",
"structure_string": "Mg6 Ti1 V1\n1.0\n6.296592 -0.104258 0.000000\n-3.238586 5.400879 0.000000\n0.000000 0.000000 4.835742\nMg Ti V\n6 1 1\ndirect\n0.178443 0.838365 0.250000 Mg\n0.661634 0.321556 0.250000 Mg\n0.671036 0.828963 0.250000 Mg\n0.319974 0.662238 0.750000 Mg\n0.837761 0.180025 0.750000 Mg\n0.831627 0.668372 0.750000 Mg\n0.312499 0.187501 0.750000 Ti\n0.187020 0.312980 0.250000 V\n",
"nsites": 8,
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{
"id": "jvasp-12825",
"created_at": "2022-09-04T14:37:07.970059Z",
"updated_at": "2022-09-04T14:37:07.970087Z",
"structure_string": "Na12 B4 O12\n1.0\n5.686726 0.000000 -0.258605\n0.000000 7.457900 0.000000\n-0.012613 0.000000 8.021148\nNa B O\n12 4 12\ndirect\n0.376074 0.220175 0.776294 Na\n0.123927 0.720175 0.723707 Na\n0.623927 0.779825 0.223707 Na\n0.876074 0.279825 0.276294 Na\n0.253290 0.473946 0.045138 Na\n0.246710 0.973946 0.454863 Na\n0.746711 0.526054 0.954863 Na\n0.753291 0.026054 0.545138 Na\n0.116159 0.849478 0.070380 Na\n0.383841 0.349478 0.429620 Na\n0.883842 0.150522 0.929621 Na\n0.616160 0.650522 0.570381 Na\n0.933519 0.339927 0.653624 B\n0.566483 0.839927 0.846377 B\n0.066482 0.660073 0.346377 B\n0.433519 0.160073 0.153624 B\n0.189012 0.146784 0.129952 O\n0.310989 0.646784 0.370048 O\n0.810989 0.853216 0.870048 O\n0.689012 0.353216 0.629953 O\n0.561784 0.266444 0.046996 O\n0.938217 0.766444 0.453005 O\n0.438217 0.733556 0.953005 O\n0.061784 0.233556 0.546995 O\n0.546534 0.082700 0.293900 O\n0.953467 0.582700 0.206101 O\n0.453467 0.917300 0.706101 O\n0.046534 0.417300 0.793899 O\n",
"nsites": 28,
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"formula_full": "Na12 B4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-47757",
"created_at": "2022-09-04T14:38:15.458231Z",
"updated_at": "2022-09-04T14:38:15.458241Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.581025 -0.006024 -0.007302\n2.646840 5.018282 -0.001231\n0.397448 0.142185 8.006728\nLi Mn O\n12 2 9\ndirect\n0.698927 0.943935 0.919488 Li\n0.069128 0.332818 0.396341 Li\n0.621887 0.075905 0.403310 Li\n0.716323 0.297393 0.069138 Li\n0.035705 0.621186 0.086592 Li\n0.680546 0.375797 0.582564 Li\n0.294704 0.059949 0.077995 Li\n0.999718 0.028162 0.772438 Li\n0.027935 0.961289 0.260207 Li\n0.343602 0.936483 0.571128 Li\n0.949483 0.708873 0.583973 Li\n0.366264 0.677729 0.917930 Li\n0.621102 0.669974 0.273670 Mn\n0.303749 0.329751 0.757373 Mn\n0.638043 0.039098 0.669291 O\n0.918096 0.708756 0.349336 O\n0.343840 0.006914 0.322079 O\n0.020810 0.960659 0.008415 O\n0.649019 0.675361 0.036593 O\n0.283581 0.667198 0.683215 O\n0.745639 0.312264 0.325559 O\n0.385276 0.322319 0.979966 O\n0.044163 0.299812 0.634033 O\n",
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"density": 2.495126453303837,
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"volume": 224.38614996991828,
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{
"id": "jvasp-112180",
"created_at": "2022-09-04T14:38:45.095455Z",
"updated_at": "2022-09-04T14:38:45.095490Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.944380 -0.161970 -0.412784\n-1.323377 4.344031 -0.436040\n0.200221 -0.030658 10.622988\nCd H C O\n1 10 7 4\ndirect\n0.644262 0.597690 0.173070 Cd\n0.719478 0.510911 0.629963 H\n0.514446 0.430599 0.849310 H\n0.143745 0.512868 0.778971 H\n0.001445 0.994295 0.625595 H\n0.415510 0.976448 0.691040 H\n0.420430 0.947830 0.993929 H\n0.849045 0.872968 0.838402 H\n0.781528 0.339975 0.424920 H\n0.626134 0.980636 0.487402 H\n0.309304 0.502254 0.549653 H\n0.254907 0.054505 0.350337 C\n0.552624 0.179522 0.460264 C\n0.462919 0.352339 0.578913 C\n0.270280 0.139245 0.670927 C\n0.242546 0.318527 0.797709 C\n0.000411 0.113020 0.878400 C\n0.923868 0.226548 0.990876 C\n0.077797 0.510834 0.054233 O\n0.013596 0.790664 0.354669 O\n0.246670 0.201872 0.255633 O\n0.645443 0.042785 0.053125 O\n",
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{
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"created_at": "2022-09-04T14:38:10.076152Z",
"updated_at": "2022-09-04T14:38:10.076176Z",
"structure_string": "Tm1 Mg16 Al12\n1.0\n7.457800 -4.305763 3.044633\n0.000000 8.611524 3.044633\n-7.457800 -4.305763 3.044633\nTm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.395650 0.395649 0.714721 Mg\n0.285279 0.680926 0.680926 Mg\n0.645522 0.645522 0.645522 Mg\n0.319072 -0.000000 0.604350 Mg\n-0.000000 0.319072 0.604350 Mg\n0.714721 0.395649 0.395650 Mg\n0.395650 0.714721 0.395650 Mg\n0.680926 0.285279 0.680926 Mg\n0.604350 -0.000000 0.319072 Mg\n-0.000000 0.604350 0.319072 Mg\n0.680926 0.680926 0.285279 Mg\n0.354477 -0.000000 -0.000000 Mg\n-0.000000 0.354476 -0.000000 Mg\n0.319072 0.604350 -0.000000 Mg\n0.604350 0.319072 -0.000000 Mg\n-0.000000 -0.000000 0.354477 Mg\n0.632340 0.000001 0.813170 Al\n0.813170 0.000001 0.632340 Al\n-0.000000 0.813170 0.632341 Al\n0.367660 0.180829 0.367660 Al\n0.180829 0.367660 0.367660 Al\n0.813170 0.632340 0.000000 Al\n0.186829 0.819169 0.186829 Al\n0.367660 0.367660 0.180829 Al\n0.632341 0.813170 -0.000000 Al\n0.000000 0.632340 0.813170 Al\n0.819169 0.186829 0.186829 Al\n0.186829 0.186829 0.819169 Al\n",
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{
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"structure_string": "Li3 Mn1 F7\n1.0\n5.612233 0.000000 -0.294845\n0.000000 6.029206 -0.000000\n-3.014603 -3.014603 4.263293\nLi Mn F\n3 1 7\ndirect\n0.655038 0.378098 0.756195 Li\n0.655038 0.378098 0.276940 Li\n0.655038 0.898844 0.276940 Li\n0.993133 0.997712 0.995423 Mn\n0.221905 0.216541 0.433082 F\n0.221904 0.216541 0.005364 F\n0.221904 0.788824 0.005364 F\n0.764839 0.254946 0.509893 F\n0.747275 0.768075 0.536150 F\n0.747275 0.211127 0.979200 F\n0.747275 0.768075 0.979200 F\n",
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{
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"updated_at": "2022-09-04T14:36:14.090237Z",
"structure_string": "K1 Ba1 Be1\n1.0\n-0.000000 3.951252 3.951252\n3.951252 -0.000000 3.951252\n3.951252 3.951252 0.000000\nK Ba Be\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Be\n",
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{
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"created_at": "2022-09-04T14:36:00.986356Z",
"updated_at": "2022-09-04T14:36:00.986390Z",
"structure_string": "Fe2 Cl6\n1.0\n7.200296 2.965256 7.080022\n-1.539835 2.103538 2.603780\n-6.329847 -6.490560 -1.118179\nFe Cl\n2 6\ndirect\n0.448466 0.717494 0.325122 Fe\n0.850497 0.242250 0.180489 Fe\n0.160977 0.829446 -0.025511 Cl\n0.039341 0.228933 0.531226 Cl\n0.644605 0.069193 0.420655 Cl\n0.410125 -0.141098 0.531333 Cl\n0.922888 0.624630 0.090545 Cl\n0.531847 0.457190 0.972825 Cl\n",
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}
]
}