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{
"id": "jvasp-97623",
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"structure_string": "Ag8 F20\n1.0\n4.870176 0.001453 -0.041473\n-2.039916 7.179667 0.056754\n-0.052313 0.086178 11.113564\nAg F\n8 20\ndirect\n0.500000 0.500000 -0.000000 Ag\n0.500001 -0.000000 0.500000 Ag\n0.060943 0.721391 0.249998 Ag\n0.939057 0.278609 0.750002 Ag\n0.500000 -0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.055176 0.208873 0.233243 Ag\n0.944824 0.791127 0.766757 Ag\n0.171541 0.334046 0.590248 F\n0.892652 0.646999 0.921284 F\n0.107348 0.353001 0.078715 F\n0.821033 0.552651 0.681518 F\n0.284825 0.446146 0.839487 F\n0.178968 0.447349 0.318482 F\n0.828460 0.665954 0.409752 F\n0.715176 0.553854 0.160512 F\n0.422750 0.878048 0.337318 F\n0.519210 0.160438 0.139560 F\n0.059249 0.027743 0.855400 F\n0.940752 0.972257 0.144600 F\n0.001968 0.066421 0.382949 F\n0.480791 0.839562 0.860440 F\n0.334762 0.764981 0.093191 F\n0.665239 0.235020 0.906809 F\n0.589877 0.265775 0.427913 F\n0.410124 0.734225 0.572086 F\n0.577251 0.121952 0.662681 F\n-0.001968 0.933580 0.617051 F\n",
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{
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"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n7.093599 0.000000 4.095491\n2.364533 6.687910 4.095491\n0.000000 0.000000 8.190984\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757258 0.242742 0.242742 Br\n0.242742 0.242742 0.757257 Br\n0.242742 0.757258 0.757257 Br\n0.242742 0.757258 0.242742 Br\n0.757258 0.242742 0.757257 Br\n0.757258 0.757258 0.242742 Br\n",
"nsites": 10,
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"density_atomic": 0.02573397460517925,
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"formula_full": "Rb2 In1 Sb1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-28889",
"created_at": "2022-09-04T14:38:04.556219Z",
"updated_at": "2022-09-04T14:38:04.556242Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n3.398902 -0.000000 -0.000000\n-1.699452 2.943544 -0.000013\n-0.000000 -0.000172 38.839137\nTe W Se S\n4 4 2 2\ndirect\n0.333365 0.666729 0.706060 Te\n0.666645 0.333289 0.420974 Te\n0.666644 0.333286 0.518129 Te\n0.333355 0.666710 0.609075 Te\n0.333306 0.666612 0.093940 W\n0.333312 0.666623 0.469626 W\n0.666687 0.333374 0.281814 W\n0.666686 0.333371 0.657601 W\n0.666641 0.333283 0.051344 Se\n0.666645 0.333290 0.136589 Se\n0.333355 0.666713 0.320673 S\n0.333357 0.666715 0.242922 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.030881792449629297,
"volume": 388.57848097946294,
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"formula_full": "Te4 W4 Se2 S2",
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"formula_anonymous": "ABC2D2",
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{
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"created_at": "2022-09-04T14:36:53.710300Z",
"updated_at": "2022-09-04T14:36:53.710320Z",
"structure_string": "Rb3 Sc1 Br6\n1.0\n7.093460 -0.000000 4.095411\n2.364487 6.687779 4.095411\n-0.000000 -0.000000 8.190823\nRb Sc Br\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.772313 0.227687 0.227686 Br\n0.227687 0.227687 0.772313 Br\n0.227687 0.772313 0.772313 Br\n0.227687 0.772313 0.227686 Br\n0.772313 0.227687 0.772313 Br\n0.772314 0.772313 0.227686 Br\n",
"nsites": 10,
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],
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"formula_anonymous": "AB3C6",
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{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
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"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
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{
"id": "jvasp-49631",
"created_at": "2022-09-04T14:36:42.647820Z",
"updated_at": "2022-09-04T14:36:42.647846Z",
"structure_string": "Mg4 Sb4 F20\n1.0\n0.000000 5.607307 0.028622\n10.070110 0.000000 0.000000\n0.000000 -4.020165 -6.900382\nMg Sb F\n4 4 20\ndirect\n0.470083 0.026358 0.189150 Mg\n0.529917 0.526358 0.310850 Mg\n0.529916 0.973642 0.810850 Mg\n0.470083 0.473642 0.689150 Mg\n0.052122 0.777933 0.327783 Sb\n0.947878 0.277933 0.172217 Sb\n0.947878 0.222067 0.672217 Sb\n0.052122 0.722067 0.827783 Sb\n0.195575 0.082459 0.651759 F\n0.161800 0.155006 0.054575 F\n0.838200 0.655006 0.445425 F\n0.691579 0.176565 0.385007 F\n0.161799 0.344994 0.554575 F\n0.308422 0.676565 0.114993 F\n0.804424 0.582459 0.848240 F\n0.838200 0.844994 0.945425 F\n0.804425 0.917541 0.348241 F\n0.644753 0.100498 0.037253 F\n0.355246 0.899502 0.962747 F\n0.644753 0.399502 0.537253 F\n0.691578 0.323435 0.885007 F\n0.355247 0.600498 0.462747 F\n0.282443 0.560588 0.811991 F\n0.717556 0.060588 0.688009 F\n0.717557 0.439412 0.188009 F\n0.282443 0.939412 0.311991 F\n0.195576 0.417541 0.151760 F\n0.308421 0.823435 0.614993 F\n",
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{
"id": "jvasp-56650",
"created_at": "2022-09-04T14:38:12.864515Z",
"updated_at": "2022-09-04T14:38:12.864544Z",
"structure_string": "Na12 Fe4 O12\n1.0\n5.749903 -0.014267 2.163919\n2.518242 7.926131 1.816706\n-0.021276 0.031049 8.512584\nNa Fe O\n12 4 12\ndirect\n0.381456 0.251573 0.207354 Na\n0.517298 0.350087 0.826104 Na\n0.881456 0.207354 0.251574 Na\n0.968344 0.721313 0.771838 Na\n0.222819 0.021436 0.961482 Na\n0.001873 0.060181 0.633828 Na\n0.468344 0.771837 0.721314 Na\n0.722819 0.961482 0.021437 Na\n0.501874 0.633828 0.060181 Na\n0.948410 0.437113 0.523579 Na\n0.448410 0.523579 0.437114 Na\n0.017299 0.826103 0.350088 Na\n0.455906 0.877415 0.354624 Fe\n0.531463 0.123089 0.599112 Fe\n0.031463 0.599112 0.123090 Fe\n0.955906 0.354623 0.877415 Fe\n0.686807 0.688381 0.228006 O\n0.121259 0.398539 0.011142 O\n0.703067 0.282518 0.533123 O\n0.621259 0.011141 0.398539 O\n0.186807 0.228005 0.688382 O\n0.203067 0.533123 0.282519 O\n0.252665 0.787392 0.543074 O\n0.632410 0.969481 0.773231 O\n0.132411 0.773230 0.969481 O\n0.768774 0.217439 0.012432 O\n0.752664 0.543073 0.787392 O\n0.268774 0.012432 0.217439 O\n",
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"formula_full": "Na12 Fe4 O12",
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"spacegroup": 9
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{
"id": "jvasp-26908",
"created_at": "2022-09-04T14:38:30.602078Z",
"updated_at": "2022-09-04T14:38:30.602095Z",
"structure_string": "Ho8 Ni2 B28\n1.0\n7.203376 -0.000000 -0.000000\n0.000000 7.203376 0.000000\n-0.000000 -0.000000 7.486567\nHo Ni B\n8 2 28\ndirect\n0.193318 0.331357 0.000000 Ho\n0.668643 0.193318 0.000000 Ho\n0.331357 0.806683 0.000000 Ho\n0.693318 0.168643 0.500000 Ho\n0.306683 0.831357 0.500000 Ho\n0.806683 0.668643 0.000000 Ho\n0.831357 0.693318 0.500000 Ho\n0.168643 0.306683 0.500000 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.539151 0.674896 0.733017 B\n0.089221 0.589222 0.250000 B\n0.410779 0.089221 0.250000 B\n0.589222 0.910779 0.250000 B\n0.910779 0.410779 0.250000 B\n0.000000 0.000000 0.388921 B\n0.589222 0.910779 0.750000 B\n0.410779 0.089221 0.750000 B\n0.089221 0.589222 0.750000 B\n0.460849 0.325105 0.733017 B\n0.500000 0.500000 0.111079 B\n0.910779 0.410779 0.750000 B\n0.174895 0.039151 0.766984 B\n0.825105 0.960850 0.766984 B\n0.325105 0.539151 0.733017 B\n0.960850 0.174895 0.766984 B\n0.039151 0.825105 0.766984 B\n0.000000 0.000000 0.611079 B\n0.460849 0.325105 0.266983 B\n0.539151 0.674896 0.266983 B\n0.825105 0.960850 0.233017 B\n0.325105 0.539151 0.266983 B\n0.674896 0.460849 0.266983 B\n0.039151 0.825105 0.233017 B\n0.960850 0.174895 0.233017 B\n0.174895 0.039151 0.233017 B\n0.674896 0.460849 0.733017 B\n0.500000 0.500000 0.888921 B\n",
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{
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"updated_at": "2022-09-04T14:36:00.632933Z",
"structure_string": "Li4 Mn6 F16\n1.0\n0.000000 5.771163 0.076847\n8.570735 0.000000 0.000000\n0.000000 -4.824092 -7.917797\nLi Mn F\n4 6 16\ndirect\n0.876307 0.299224 0.815960 Li\n0.123693 0.799224 0.684040 Li\n0.876306 0.200775 0.315960 Li\n0.123693 0.700775 0.184040 Li\n0.493315 0.643728 0.608060 Mn\n0.500000 0.500000 -0.000000 Mn\n0.506685 0.143728 0.891940 Mn\n0.506685 0.356272 0.391940 Mn\n0.500000 0.000000 0.500000 Mn\n0.493314 0.856272 0.108060 Mn\n0.713308 0.057804 0.141133 F\n0.754548 0.347059 0.963569 F\n0.240808 0.201783 0.397829 F\n0.245452 0.847059 0.536431 F\n0.336452 0.608843 0.756633 F\n0.759191 0.701783 0.102170 F\n0.286692 0.942195 0.858867 F\n0.245451 0.652941 0.036431 F\n0.663547 0.391157 0.243367 F\n0.754548 0.152941 0.463569 F\n0.759192 0.798217 0.602171 F\n0.286691 0.557804 0.358867 F\n0.713308 0.442196 0.641133 F\n0.336452 0.891156 0.256633 F\n0.240808 0.298217 0.897829 F\n0.663548 0.108843 0.743367 F\n",
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{
"id": "jvasp-87985",
"created_at": "2022-09-04T14:36:04.139645Z",
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"structure_string": "Li21 Ta3 O18\n1.0\n5.529877 0.000000 -0.000000\n-2.764939 4.789014 0.000000\n-0.000000 0.000000 14.668236\nLi Ta O\n21 3 18\ndirect\n0.382578 0.388988 0.115966 Li\n0.666667 0.333333 0.987344 Li\n0.000000 0.000000 0.654004 Li\n0.712527 0.728697 0.217840 Li\n0.016170 0.287473 0.217840 Li\n0.271302 0.983829 0.217840 Li\n0.339741 0.284087 0.782631 Li\n0.944345 0.660258 0.782631 Li\n0.715913 0.055655 0.782631 Li\n0.379194 0.062030 0.551172 Li\n0.333333 0.666666 0.320678 Li\n0.937970 0.317163 0.551172 Li\n0.673076 0.950753 0.449300 Li\n0.277678 0.326924 0.449300 Li\n0.049246 0.722322 0.449300 Li\n0.045857 0.395361 0.884505 Li\n0.349504 0.954142 0.884505 Li\n0.604639 0.650496 0.884505 Li\n0.006410 0.617421 0.115966 Li\n0.611011 0.993589 0.115966 Li\n0.682837 0.620806 0.551172 Li\n0.333333 0.666666 0.668056 Ta\n0.000000 0.000000 0.001392 Ta\n0.666667 0.333333 0.334725 Ta\n0.980702 0.613170 0.252448 O\n0.323260 0.952710 0.749113 O\n0.629449 0.676739 0.749113 O\n0.047289 0.370550 0.749113 O\n0.299132 0.352629 0.585780 O\n0.053498 0.700867 0.585780 O\n0.647370 0.946501 0.585780 O\n0.386829 0.367531 0.252448 O\n0.656593 0.619374 0.415782 O\n0.380625 0.037219 0.415782 O\n0.965804 0.685965 0.919115 O\n0.720162 0.034196 0.919115 O\n0.314034 0.279838 0.919115 O\n0.632469 0.019298 0.252448 O\n0.296115 0.010072 0.082449 O\n0.713957 0.703885 0.082449 O\n0.962781 0.343406 0.415782 O\n0.989928 0.286043 0.082449 O\n",
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{
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