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{
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"results": [
{
"id": "mp-1233897",
"created_at": "2022-09-04T14:40:15.212612Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.173813 -0.049478 -8.591300\n-0.609987 -9.266499 -0.041183\n-9.045145 -0.548866 3.336612\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.981226 0.821129 0.874023 Sr\n0.537181 0.279590 0.129897 Sr\n0.023574 0.184060 0.131237 Sr\n0.484695 0.711840 0.897080 Sr\n0.457496 0.808216 0.261302 Sr\n0.086388 0.370864 0.784422 Sr\n0.449967 0.088659 0.689321 Sr\n0.948599 0.648822 0.247848 Sr\n0.612451 0.397389 0.688917 Mg\n0.260404 0.548751 0.068582 P\n0.258071 0.061435 0.954523 P\n0.777953 0.469921 0.976394 P\n0.745642 0.944866 0.051870 P\n0.129887 0.302043 0.467378 I\n0.273910 0.796538 0.523931 I\n0.816322 0.642001 0.548437 I\n0.673490 0.064009 0.464521 I\n0.195106 0.599809 0.897149 O\n0.324634 0.053888 0.126089 O\n0.826547 0.408323 0.142263 O\n0.669067 0.932924 0.882295 O\n0.812210 0.633622 0.964373 O\n0.724796 0.100350 0.085228 O\n0.231003 0.384386 0.091377 O\n0.285357 0.911842 0.906743 O\n0.344318 0.183175 0.884818 O\n0.177827 0.650255 0.144600 O\n0.666177 0.827716 0.134169 O\n0.869626 0.381148 0.897490 O\n0.935184 0.904125 0.102999 O\n0.588871 0.455806 0.897772 O\n0.069528 0.104130 0.898384 O\n0.449993 0.571225 0.127425 O\n",
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"elements": [
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],
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"density_atomic": 0.04567613133318262,
"volume": 722.4779997080507,
"volume_molar": 13.184437000742788,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
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"band_gap": 1.5478,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.081000Z",
"spacegroup": 1
},
{
"id": "mp-1075570",
"created_at": "2022-09-04T14:40:15.658205Z",
"structure_string": "Mg10 Si12\n1.0\n-3.952040 0.000000 0.000000\n-0.054929 -6.844387 0.000000\n1.944515 2.993936 15.285965\nMg Si\n10 12\ndirect\n0.974121 0.055202 0.013446 Mg\n0.702134 0.877533 0.476252 Mg\n0.790355 0.986207 0.681200 Mg\n0.132093 0.012549 0.337139 Mg\n0.545363 0.933240 0.156918 Mg\n0.396733 0.141979 0.863053 Mg\n0.238991 0.203462 0.555086 Mg\n0.168319 0.535139 0.409561 Mg\n0.506279 0.399976 0.080249 Mg\n0.435320 0.716004 0.933775 Mg\n0.939470 0.404779 0.950146 Si\n0.998880 0.697569 0.062052 Si\n0.678226 0.242808 0.433018 Si\n0.743096 0.544212 0.546044 Si\n0.887692 0.864181 0.838959 Si\n0.062598 0.249411 0.192789 Si\n0.612904 0.693360 0.298219 Si\n0.341274 0.366609 0.729153 Si\n0.877097 0.507816 0.807837 Si\n0.068796 0.618206 0.203896 Si\n0.608472 0.321553 0.288311 Si\n0.288158 0.628205 0.639268 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3296208505783467,
"density_atomic": 0.05320763194101516,
"volume": 413.4745185500593,
"volume_molar": 11.318189779007673,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -78.86601974999999,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.426000Z",
"spacegroup": 1
},
{
"id": "mp-778479",
"created_at": "2022-09-04T14:40:14.826784Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.822178 0.000000 0.000000\n-0.173727 5.861731 0.000000\n-0.038335 -0.050959 16.052992\nMn O F\n12 5 19\ndirect\n0.990912 0.821882 0.586569 Mn\n0.983590 0.143295 0.749947 Mn\n0.992712 0.834525 0.909033 Mn\n0.990495 0.830184 0.258932 Mn\n0.008158 0.144873 0.418084 Mn\n0.024535 0.168073 0.081663 Mn\n0.488829 0.676071 0.405032 Mn\n0.488184 0.644488 0.081906 Mn\n0.532388 0.661044 0.747563 Mn\n0.491826 0.336321 0.922954 Mn\n0.510303 0.360589 0.583298 Mn\n0.508899 0.350123 0.252033 Mn\n0.208871 0.876402 0.360966 O\n0.287505 0.403932 0.030700 O\n0.713328 0.611424 0.644863 O\n0.706159 0.628988 0.304697 O\n0.785239 0.879733 0.799072 O\n0.239432 0.894922 0.692363 F\n0.237873 0.887482 0.022783 F\n0.223988 0.121003 0.858868 F\n0.232047 0.120198 0.533380 F\n0.226615 0.096200 0.198797 F\n0.303427 0.629376 0.854195 F\n0.262515 0.389290 0.701883 F\n0.273294 0.619091 0.516927 F\n0.258891 0.378815 0.357537 F\n0.256728 0.606629 0.188987 F\n0.737460 0.619626 0.977695 F\n0.736978 0.374882 0.814332 F\n0.726310 0.398775 0.467106 F\n0.734185 0.382606 0.140358 F\n0.755985 0.892772 0.477396 F\n0.771788 0.120772 0.637630 F\n0.778373 0.107029 0.973972 F\n0.767383 0.870044 0.141101 F\n0.764799 0.118546 0.307378 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.026287523198548,
"density_atomic": 0.0793372951092611,
"volume": 453.75885263572206,
"volume_molar": 7.5905546713011525,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.67415903,
"energy_per_atom": -7.407615528611111,
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"updated_at": "2021-11-28T01:34:52.760000Z",
"spacegroup": 1
},
{
"id": "mp-755913",
"created_at": "2022-09-04T14:40:14.873600Z",
"structure_string": "Li4 Fe1 Sb1 Te2 O12\n1.0\n5.177553 0.000000 0.000000\n0.012783 5.428070 0.000000\n0.007879 0.481666 7.497518\nLi Fe Sb Te O\n4 1 1 2 12\ndirect\n0.003569 0.557091 0.301304 Li\n0.496759 0.076794 0.764712 Li\n0.996156 0.529575 0.752465 Li\n0.503078 0.092057 0.306467 Li\n0.501085 0.516638 0.502394 Fe\n0.999635 0.999567 0.003170 Sb\n0.000401 0.001797 0.500787 Te\n0.500312 0.502248 0.001061 Te\n0.704906 0.812781 0.430627 O\n0.867618 0.982185 0.751300 O\n0.673841 0.178275 0.064499 O\n0.807636 0.297077 0.438056 O\n0.195645 0.306220 0.921099 O\n0.621725 0.475663 0.761480 O\n0.374288 0.486046 0.238685 O\n0.821302 0.672209 0.064461 O\n0.172430 0.686256 0.547926 O\n0.313505 0.806477 0.922287 O\n0.137147 0.986222 0.249593 O\n0.308964 0.177215 0.548823 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Sb",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Sb-Te",
"density": 5.142605793217074,
"density_atomic": 0.09491666833898971,
"volume": 210.71114641920522,
"volume_molar": 6.344660917187119,
"formula_full": "Li4 Fe1 Sb1 Te2 O12",
"formula_reduced": "Li4FeSb(TeO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -123.53310114,
"energy_per_atom": -6.176655057,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.742000Z",
"spacegroup": 1
},
{
"id": "mp-1245220",
"created_at": "2022-09-04T14:40:14.980537Z",
"structure_string": "Zn50 S50\n1.0\n13.577372 -0.421889 0.208552\n-0.383108 13.094819 0.587491\n0.181958 0.577742 13.528148\nZn S\n50 50\ndirect\n0.631520 0.898079 0.177812 Zn\n0.427437 0.505798 0.410012 Zn\n0.351740 0.010414 0.566262 Zn\n0.043772 0.425024 0.161734 Zn\n0.292405 0.291882 0.621576 Zn\n0.973833 0.641432 0.006038 Zn\n0.449027 0.459493 0.175247 Zn\n0.989447 0.709938 0.468018 Zn\n0.985706 0.516514 0.531134 Zn\n0.282159 0.097554 0.912894 Zn\n0.214975 0.186687 0.314695 Zn\n0.231664 0.396728 0.977354 Zn\n0.451620 0.165269 0.343874 Zn\n0.853784 0.986325 0.285348 Zn\n0.016806 0.073799 0.782280 Zn\n0.281236 0.671579 0.550198 Zn\n0.122023 0.913928 0.687974 Zn\n0.615176 0.704015 0.844669 Zn\n0.958531 0.271404 0.994701 Zn\n0.833934 0.144999 0.069378 Zn\n0.930708 0.968997 0.542038 Zn\n0.795874 0.783521 0.278264 Zn\n0.311826 0.678965 0.977163 Zn\n0.517963 0.084140 0.012029 Zn\n0.635755 0.926705 0.942989 Zn\n0.000444 0.358499 0.660185 Zn\n0.765686 0.167256 0.375279 Zn\n0.016676 0.825040 0.133536 Zn\n0.378755 0.663011 0.696031 Zn\n0.575119 0.066040 0.668980 Zn\n0.060450 0.093887 0.095916 Zn\n0.836681 0.753782 0.012397 Zn\n0.816078 0.533421 0.724874 Zn\n0.242435 0.491270 0.184804 Zn\n0.246227 0.350485 0.449899 Zn\n0.654164 0.425950 0.895707 Zn\n0.644885 0.328814 0.255276 Zn\n0.108117 0.586410 0.816867 Zn\n0.422052 0.898463 0.766134 Zn\n0.788276 0.259849 0.764713 Zn\n0.165429 0.433246 0.595014 Zn\n0.120383 0.877274 0.968534 Zn\n0.828955 0.414287 0.184336 Zn\n0.928885 0.774770 0.726825 Zn\n0.187943 0.897044 0.188837 Zn\n0.641316 0.595404 0.237310 Zn\n0.584073 0.326127 0.533383 Zn\n0.558687 0.233619 0.822795 Zn\n0.088857 0.557709 0.364126 Zn\n0.450249 0.214510 0.172308 Zn\n0.344239 0.511934 0.037450 S\n0.838734 0.424896 0.608290 S\n0.144546 0.687509 0.941167 S\n0.652914 0.554007 0.778432 S\n0.444891 0.725024 0.834282 S\n0.119413 0.297515 0.081137 S\n0.532574 0.028563 0.842853 S\n0.900755 0.083066 0.408816 S\n0.918799 0.459977 0.043753 S\n0.699603 0.268222 0.916142 S\n0.092198 0.268656 0.412107 S\n0.229275 0.903930 0.469846 S\n0.420034 0.320310 0.829945 S\n0.670646 0.041966 0.063250 S\n0.710103 0.737008 0.140760 S\n0.354939 0.831987 0.061375 S\n0.113727 0.589935 0.192930 S\n0.559441 0.360158 0.110343 S\n0.112751 0.070522 0.933987 S\n0.468742 0.433802 0.556970 S\n0.242256 0.543440 0.444827 S\n0.156229 0.411833 0.830211 S\n0.503210 0.936642 0.598641 S\n0.054508 0.060544 0.613089 S\n0.345163 0.199072 0.765059 S\n0.949707 0.238377 0.791360 S\n0.369250 0.123631 0.056820 S\n0.737510 0.477037 0.305148 S\n0.241639 0.527676 0.725462 S\n0.313635 0.359172 0.277670 S\n0.142710 0.787805 0.556668 S\n0.957301 0.772002 0.301878 S\n0.323834 0.155373 0.461682 S\n0.611267 0.224339 0.407936 S\n0.248603 0.761663 0.284996 S\n0.276664 0.976036 0.720343 S\n0.305435 0.908561 0.929033 S\n0.475341 0.599572 0.266723 S\n0.877274 0.799123 0.568837 S\n0.649002 0.225089 0.667053 S\n0.510614 0.819588 0.067323 S\n0.940713 0.612324 0.804235 S\n0.910419 0.985698 0.124320 S\n0.149158 0.053238 0.235043 S\n0.010592 0.383633 0.342918 S\n0.694710 0.904291 0.332385 S\n0.738463 0.818104 0.876224 S\n0.005289 0.887503 0.823069 S\n0.329114 0.825611 0.392890 S\n0.787299 0.237401 0.210457 S\n",
"nsites": 100,
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"elements": [
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"S"
],
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"density": 3.375122213406979,
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"volume": 2397.8299857530383,
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"formula_full": "Zn50 S50",
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"formula_anonymous": "AB",
"energy": -332.32259952,
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"updated_at": "2021-11-28T01:34:55.585000Z",
"spacegroup": 1
},
{
"id": "mp-777933",
"created_at": "2022-09-04T14:40:15.084025Z",
"structure_string": "Fe6 O5 F7\n1.0\n4.778201 0.000000 0.000000\n0.209427 5.692251 0.000000\n0.235970 0.611365 7.797768\nFe O F\n6 5 7\ndirect\n0.526268 0.851468 0.674289 Fe\n0.519406 0.476571 0.000269 Fe\n0.470036 0.187112 0.333190 Fe\n0.988648 0.325847 0.667216 Fe\n0.018937 0.660072 0.331086 Fe\n0.964120 0.005846 0.995725 Fe\n0.806663 0.043055 0.771594 O\n0.696369 0.194150 0.110772 O\n0.695146 0.544442 0.769099 O\n0.304723 0.125993 0.564934 O\n0.318559 0.467338 0.220079 O\n0.801092 0.359784 0.438496 F\n0.804514 0.701782 0.091763 F\n0.697419 0.864695 0.431082 F\n0.297113 0.800502 0.905508 F\n0.196541 0.973103 0.218875 F\n0.198403 0.625105 0.576302 F\n0.196044 0.293132 0.899718 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 4.290966526250717,
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"volume": 212.08930393777135,
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"formula_full": "Fe6 O5 F7",
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"energy": -126.83258634,
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{
"id": "mp-779472",
"created_at": "2022-09-04T14:40:15.127198Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.330750 0.000000 0.000000\n-0.012239 6.211870 0.000000\n-0.016192 -0.009514 9.952597\nLi Cu P O\n10 2 4 16\ndirect\n0.155382 0.000506 0.745784 Li\n0.156069 0.000058 0.244848 Li\n0.326680 0.751614 0.496017 Li\n0.328230 0.753211 0.996213 Li\n0.673322 0.746154 0.245109 Li\n0.672620 0.747291 0.745191 Li\n0.845412 0.499459 0.995001 Li\n0.672350 0.252971 0.744792 Li\n0.674827 0.253637 0.245546 Li\n0.326105 0.250073 0.495054 Li\n0.826797 0.500089 0.497112 Cu\n0.334024 0.242455 0.998465 Cu\n0.824582 0.995892 0.999368 P\n0.826345 0.999894 0.499771 P\n0.177340 0.501917 0.249537 P\n0.175398 0.502999 0.749056 P\n0.818852 0.999956 0.656168 O\n0.102236 0.000099 0.449571 O\n0.820539 0.999928 0.155968 O\n0.099511 0.985626 0.946160 O\n0.682146 0.798367 0.444389 O\n0.681502 0.792904 0.947429 O\n0.314153 0.706502 0.195338 O\n0.311451 0.708092 0.695005 O\n0.178535 0.509616 0.905742 O\n0.893338 0.501035 0.705652 O\n0.190474 0.503902 0.405997 O\n0.901140 0.499859 0.198598 O\n0.309939 0.296421 0.696843 O\n0.314878 0.291094 0.204365 O\n0.682634 0.201395 0.444970 O\n0.703194 0.206989 0.943534 O\n",
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"elements": [
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],
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"volume_molar": 6.202232137776767,
"formula_full": "Li10 Cu2 P4 O16",
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"formula_anonymous": "AB2C5D8",
"energy": -208.82961109,
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"spacegroup": 1
},
{
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{
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"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.881992 0.018368 -0.010132\n0.165239 5.248316 -0.001155\n-0.015640 -0.002785 13.225876\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.079427 0.772078 0.129265 Na\n0.274331 0.257885 0.004787 Na\n0.275251 0.256967 0.244297 Na\n0.265936 0.253134 0.506831 Na\n0.265876 0.253819 0.743710 Na\n0.728057 0.747342 0.487508 Na\n0.732335 0.745539 0.754447 Na\n0.728976 0.743748 0.000322 Na\n0.917184 0.223925 0.875089 Na\n0.910563 0.218100 0.367576 Na\n0.344126 0.775542 0.374878 Ni\n0.345124 0.777880 0.875270 Ni\n0.657667 0.219657 0.129468 Ni\n0.655535 0.222741 0.624310 Ni\n0.421297 0.720966 0.125980 P\n0.422269 0.719517 0.624586 P\n0.577912 0.282700 0.375133 P\n0.581873 0.281052 0.875217 P\n0.067320 0.708065 0.377552 C\n0.062918 0.711592 0.874753 C\n0.931144 0.288666 0.624734 C\n0.939677 0.288266 0.122445 C\n0.083551 0.316164 0.124546 O\n0.071659 0.314186 0.625046 O\n0.126743 0.933501 0.373948 O\n0.120590 0.936281 0.875999 O\n0.163269 0.513591 0.374773 O\n0.156865 0.515129 0.874190 O\n0.324162 0.788313 0.530646 O\n0.316752 0.787774 0.033291 O\n0.318752 0.790227 0.218746 O\n0.325645 0.790751 0.718049 O\n0.430301 0.136207 0.375725 O\n0.431899 0.140502 0.874278 O\n0.456304 0.427502 0.125323 O\n0.459684 0.424874 0.625261 O\n0.534808 0.574050 0.379078 O\n0.546567 0.575163 0.875022 O\n0.572477 0.861439 0.623511 O\n0.566067 0.869607 0.123929 O\n0.682021 0.209795 0.781978 O\n0.681600 0.210035 0.968516 O\n0.677056 0.225969 0.281897 O\n0.680707 0.214902 0.467433 O\n0.845667 0.482370 0.121317 O\n0.833136 0.479861 0.624536 O\n0.869887 0.066713 0.624815 O\n0.882994 0.062972 0.122969 O\n0.919319 0.684395 0.875990 O\n0.926395 0.682605 0.381108 O\n",
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"formula_full": "Na10 Ni4 P4 C4 O28",
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{
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"structure_string": "Co4 I8 O24\n1.0\n5.453934 0.000000 0.000000\n-0.003142 10.870494 0.000000\n-0.004295 -5.330280 9.518476\nCo I O\n4 8 24\ndirect\n0.570924 0.509425 0.505193 Co\n0.571381 0.005123 0.002059 Co\n0.071800 0.994044 0.493995 Co\n0.071853 0.490872 0.998386 Co\n0.962948 0.835413 0.683938 I\n0.963242 0.332156 0.186340 I\n0.463177 0.666865 0.315854 I\n0.995008 0.836680 0.150895 I\n0.463785 0.165688 0.814241 I\n0.493088 0.659931 0.846810 I\n0.991321 0.338738 0.654364 I\n0.493670 0.163807 0.346945 I\n0.779468 0.977085 0.823923 O\n0.785312 0.679100 0.655563 O\n0.362489 0.649008 0.467084 O\n0.862551 0.855806 0.534220 O\n0.787221 0.475457 0.327964 O\n0.781453 0.175959 0.156618 O\n0.285212 0.822602 0.342386 O\n0.282565 0.522441 0.176865 O\n0.359236 0.141348 0.960984 O\n0.859300 0.353674 0.037796 O\n0.849400 0.957426 0.320014 O\n0.867541 0.670496 0.128451 O\n0.282002 0.322006 0.845252 O\n0.284916 0.024818 0.671291 O\n0.282417 0.635413 0.966288 O\n0.780607 0.857764 0.030567 O\n0.845621 0.454652 0.825561 O\n0.859743 0.170507 0.623217 O\n0.362837 0.827082 0.873856 O\n0.345069 0.542627 0.676947 O\n0.277747 0.140385 0.464854 O\n0.779215 0.366216 0.537873 O\n0.364928 0.330966 0.373000 O\n0.349003 0.044221 0.176607 O\n",
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{
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"structure_string": "Li2 Ti2 V3 O10\n1.0\n5.212166 -0.129164 0.237401\n-1.057842 5.044247 -0.354191\n-2.192385 1.711141 7.220571\nLi Ti V O\n2 2 3 10\ndirect\n0.211449 0.551729 0.394043 Li\n0.783202 0.447092 0.608979 Li\n0.126046 0.007378 0.687415 Ti\n0.868604 0.989252 0.316679 Ti\n0.997813 0.503149 0.994974 V\n0.692940 0.959660 0.894690 V\n0.312793 0.044775 0.108098 V\n0.061387 0.215719 0.863191 O\n0.051572 0.772103 0.507007 O\n0.313728 0.791374 0.945755 O\n0.206363 0.275838 0.212989 O\n0.479416 0.153753 0.684997 O\n0.510482 0.837578 0.311822 O\n0.806171 0.713873 0.780256 O\n0.680640 0.214267 0.066949 O\n0.944329 0.228487 0.486575 O\n0.953066 0.793972 0.135582 O\n",
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{
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"structure_string": "Mg1 Ag4 Te8 Mo2 O24\n1.0\n0.145755 -5.898974 -0.019221\n-8.668750 3.179801 2.294834\n-0.031736 -0.030012 -12.117942\nMg Ag Te Mo O\n1 4 8 2 24\ndirect\n0.768522 0.590328 0.246124 Mg\n0.898022 0.431534 0.415582 Ag\n0.204505 0.475393 0.230099 Ag\n0.043878 0.580122 0.742318 Ag\n0.522360 0.451972 0.772791 Ag\n0.984867 0.685404 0.042210 Te\n0.338852 0.307876 0.435571 Te\n0.010119 0.300414 0.909188 Te\n0.685787 0.689752 0.560947 Te\n0.579219 0.845900 0.879981 Te\n0.836413 0.175118 0.593203 Te\n0.411172 0.206012 0.096394 Te\n0.280853 0.852463 0.392297 Te\n0.170056 0.998028 0.736206 Mo\n0.868250 0.999652 0.240863 Mo\n0.882408 0.984740 0.848436 O\n0.903875 0.009732 0.624694 O\n0.169868 0.043039 0.143000 O\n0.145771 0.994780 0.363773 O\n0.793941 0.773174 0.170345 O\n0.015398 0.224086 0.350515 O\n0.252806 0.234250 0.828940 O\n0.998674 0.771924 0.662730 O\n0.804588 0.494949 0.078754 O\n0.335321 0.509405 0.438656 O\n0.169073 0.516267 0.921969 O\n0.670426 0.486845 0.572904 O\n0.377219 0.966756 0.853468 O\n0.398899 0.046234 0.641728 O\n0.695461 0.050110 0.152164 O\n0.615839 0.948284 0.357408 O\n0.787589 0.676422 0.915802 O\n0.183713 0.298127 0.581203 O\n0.191498 0.304150 0.062118 O\n0.849700 0.671118 0.419102 O\n0.483224 0.694340 0.738438 O\n0.855376 0.302578 0.743093 O\n0.521935 0.359604 0.240945 O\n0.159106 0.699118 0.251599 O\n",
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}