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{
"id": "mp-675380",
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"structure_string": "Nb15 Ir1 S32\n1.0\n8.995527 0.000000 0.000000\n-1.334549 8.916337 0.000000\n-3.842974 -4.436277 12.314901\nNb Ir S\n15 1 32\ndirect\n0.013531 0.022566 0.001942 Nb\n0.732103 0.251924 0.998626 Nb\n0.001915 0.473882 0.502613 Nb\n0.374191 0.133762 0.998827 Nb\n0.724640 0.754676 0.499747 Nb\n0.499315 0.490527 0.000026 Nb\n0.140524 0.370656 0.000280 Nb\n0.244778 0.722311 0.998479 Nb\n0.499841 0.030032 0.498642 Nb\n0.861143 0.601278 0.997442 Nb\n0.112839 0.866969 0.502774 Nb\n0.251456 0.250750 0.498586 Nb\n0.884385 0.113105 0.499932 Nb\n0.627316 0.899197 0.000718 Nb\n0.611990 0.395388 0.499242 Nb\n0.397977 0.612234 0.500328 Ir\n0.643987 0.152392 0.131354 S\n0.734303 0.485612 0.380037 S\n0.399734 0.397877 0.132086 S\n0.651230 0.653023 0.635772 S\n0.731054 0.983903 0.874096 S\n0.017640 0.274462 0.124266 S\n0.467537 0.732252 0.376166 S\n0.127390 0.605480 0.388764 S\n0.142315 0.639203 0.125849 S\n0.394528 0.875975 0.608055 S\n0.224964 0.980702 0.374915 S\n0.473441 0.225579 0.866464 S\n0.768169 0.521627 0.131632 S\n0.012720 0.764358 0.620869 S\n0.891550 0.891525 0.115424 S\n0.104915 0.101486 0.866981 S\n0.154239 0.141568 0.625970 S\n0.848926 0.844694 0.372734 S\n0.519256 0.769059 0.121005 S\n0.974345 0.221732 0.369644 S\n0.228623 0.470356 0.867092 S\n0.766593 0.026192 0.626107 S\n0.895522 0.391269 0.625022 S\n0.607745 0.112385 0.376476 S\n0.854864 0.348456 0.874720 S\n0.981984 0.731830 0.883803 S\n0.268703 0.014563 0.120513 S\n0.524560 0.281219 0.630885 S\n0.351637 0.353255 0.367941 S\n0.605421 0.609162 0.879403 S\n0.278959 0.525563 0.623033 S\n0.353480 0.854230 0.878997 S\n",
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"elements": [
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"Ir",
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"formula_full": "Nb15 Ir1 S32",
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"spacegroup": 1
},
{
"id": "mp-1199510",
"created_at": "2022-09-04T14:47:57.038400Z",
"structure_string": "Pr10 Ni38\n1.0\n-2.504772 -4.342590 0.000000\n-2.504772 4.342590 0.000000\n0.000000 0.000000 -32.513382\nPr Ni\n10 38\ndirect\n0.666651 0.333349 0.750000 Pr\n0.333349 0.666651 0.250000 Pr\n0.666674 0.333326 0.632837 Pr\n0.333326 0.666674 0.367163 Pr\n0.333326 0.666674 0.132837 Pr\n0.666674 0.333326 0.867163 Pr\n0.666722 0.333278 0.522667 Pr\n0.333278 0.666722 0.477333 Pr\n0.333278 0.666722 0.022667 Pr\n0.666722 0.333278 0.977333 Pr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000022 0.999978 0.750000 Ni\n0.999978 0.000022 0.250000 Ni\n0.666686 0.333314 0.250000 Ni\n0.333314 0.666686 0.750000 Ni\n0.999951 0.000049 0.627954 Ni\n0.000049 0.999951 0.372046 Ni\n0.000049 0.999951 0.127954 Ni\n0.999951 0.000049 0.872046 Ni\n0.666653 0.333347 0.372651 Ni\n0.333347 0.666653 0.627349 Ni\n0.333347 0.666653 0.872651 Ni\n0.666653 0.333347 0.127349 Ni\n0.165487 0.331326 0.566365 Ni\n0.165709 0.834291 0.566323 Ni\n0.668674 0.834513 0.566365 Ni\n0.834513 0.668674 0.433635 Ni\n0.834291 0.165709 0.433677 Ni\n0.331326 0.165487 0.433635 Ni\n0.834513 0.668674 0.066365 Ni\n0.834291 0.165709 0.066323 Ni\n0.331326 0.165487 0.066365 Ni\n0.165487 0.331326 0.933635 Ni\n0.165709 0.834291 0.933677 Ni\n0.668674 0.834513 0.933635 Ni\n0.167382 0.334792 0.689343 Ni\n0.167344 0.832656 0.689363 Ni\n0.665208 0.832618 0.689343 Ni\n0.832618 0.665208 0.310657 Ni\n0.832656 0.167344 0.310637 Ni\n0.334792 0.167382 0.310657 Ni\n0.832618 0.665208 0.189343 Ni\n0.832656 0.167344 0.189363 Ni\n0.334792 0.167382 0.189343 Ni\n0.167382 0.334792 0.810657 Ni\n0.167344 0.832656 0.810637 Ni\n0.665208 0.832618 0.810657 Ni\n",
"nsites": 48,
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"elements": [
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"Ni"
],
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"density": 8.544227137364548,
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"formula_full": "Pr10 Ni38",
"formula_reduced": "Pr5Ni19",
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},
{
"id": "mp-625174",
"created_at": "2022-09-04T14:48:01.693055Z",
"structure_string": "H20 I4 O24\n1.0\n18.678533 0.000000 0.000000\n0.000000 4.979868 0.000000\n0.000000 3.170495 5.083162\nH I O\n20 4 24\ndirect\n0.498825 0.333357 0.841137 H\n0.001175 0.333357 0.341137 H\n0.501175 0.666643 0.158863 H\n0.998825 0.666643 0.658863 H\n0.441291 0.833288 0.663037 H\n0.058709 0.833288 0.163037 H\n0.558709 0.166712 0.336963 H\n0.941291 0.166712 0.836963 H\n0.307175 0.652665 0.914661 H\n0.192825 0.652665 0.414661 H\n0.692825 0.347335 0.085339 H\n0.807175 0.347335 0.585339 H\n0.368381 0.582952 0.379827 H\n0.131619 0.582952 0.879827 H\n0.631619 0.417048 0.620173 H\n0.868381 0.417048 0.120173 H\n0.280590 0.101383 0.121780 H\n0.219410 0.101383 0.621780 H\n0.719410 0.898617 0.878220 H\n0.780590 0.898617 0.378220 H\n0.378637 0.124234 0.832056 I\n0.121363 0.124234 0.332056 I\n0.621363 0.875766 0.167944 I\n0.878637 0.875766 0.667944 I\n0.448480 0.424460 0.809510 O\n0.051520 0.424460 0.309510 O\n0.551520 0.575540 0.190490 O\n0.948480 0.575540 0.690490 O\n0.417832 0.784907 0.127044 O\n0.082168 0.784907 0.627044 O\n0.582168 0.215093 0.872956 O\n0.917832 0.215093 0.372956 O\n0.434555 0.064243 0.592602 O\n0.065445 0.064243 0.092602 O\n0.565445 0.935757 0.407398 O\n0.934555 0.935757 0.907398 O\n0.296367 0.883575 0.832382 O\n0.203633 0.883575 0.332382 O\n0.703633 0.116425 0.167618 O\n0.796367 0.116425 0.667618 O\n0.333441 0.470421 0.534693 O\n0.166559 0.470421 0.034693 O\n0.666559 0.529579 0.465307 O\n0.833441 0.529579 0.965307 O\n0.322522 0.245335 0.039388 O\n0.177478 0.245335 0.539388 O\n0.677478 0.754665 0.960612 O\n0.822522 0.754665 0.460612 O\n",
"nsites": 48,
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"elements": [
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"I",
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],
"chemical_system": "H-I-O",
"density": 3.2021094529839575,
"density_atomic": 0.10151885043435653,
"volume": 472.81859275029376,
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"formula_full": "H20 I4 O24",
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},
{
"id": "mp-1200361",
"created_at": "2022-09-04T14:48:01.542989Z",
"structure_string": "Mg4 P4 C8 O32\n1.0\n18.236483 0.000000 0.000000\n0.000000 6.248513 0.000000\n0.000000 2.629485 7.696395\nMg P C O\n4 4 8 32\ndirect\n0.633525 0.672874 0.020689 Mg\n0.133525 0.327126 0.479311 Mg\n0.366475 0.327126 0.979311 Mg\n0.866475 0.672874 0.520689 Mg\n0.810011 0.592213 0.151053 P\n0.310011 0.407787 0.348947 P\n0.189989 0.407787 0.848947 P\n0.689989 0.592213 0.651053 P\n0.698996 0.259905 0.690938 C\n0.198996 0.740095 0.809062 C\n0.301004 0.740095 0.309062 C\n0.801004 0.259905 0.190938 C\n0.537820 0.092425 0.655467 C\n0.037820 0.907575 0.844533 C\n0.462180 0.907575 0.344533 C\n0.962180 0.092425 0.155467 C\n0.853341 0.691082 0.991636 O\n0.353341 0.308918 0.508364 O\n0.146659 0.308918 0.008364 O\n0.646659 0.691082 0.491636 O\n0.657527 0.566907 0.826871 O\n0.157527 0.433093 0.673129 O\n0.342473 0.433093 0.173129 O\n0.842473 0.566907 0.326871 O\n0.726821 0.597573 0.147110 O\n0.226821 0.402427 0.352890 O\n0.273179 0.402427 0.852890 O\n0.773179 0.597573 0.647110 O\n0.720937 0.080340 0.720157 O\n0.220937 0.919660 0.779843 O\n0.279063 0.919660 0.279843 O\n0.779063 0.080340 0.220157 O\n0.548297 0.952602 0.790656 O\n0.048297 0.047398 0.709344 O\n0.451703 0.047398 0.209344 O\n0.951703 0.952602 0.290656 O\n0.530697 0.229901 0.518533 O\n0.030697 0.770099 0.981467 O\n0.469303 0.770099 0.481467 O\n0.969303 0.229901 0.018533 O\n0.610348 0.950292 0.089519 O\n0.110348 0.049708 0.410481 O\n0.389652 0.049708 0.910481 O\n0.889652 0.950292 0.589519 O\n0.539234 0.636208 0.156154 O\n0.039234 0.363792 0.343846 O\n0.460766 0.363792 0.843846 O\n0.960766 0.636208 0.656154 O\n",
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},
{
"id": "mp-849572",
"created_at": "2022-09-04T14:47:39.729557Z",
"structure_string": "Li8 Fe12 O4 F24\n1.0\n5.103951 0.000000 0.000000\n-0.075287 10.660290 0.000000\n-2.234405 -5.188275 10.490233\nLi Fe O F\n8 12 4 24\ndirect\n0.022058 0.256055 0.995773 Li\n0.826999 0.295772 0.770298 Li\n0.533436 0.024937 0.212661 Li\n0.794197 0.351925 0.499950 Li\n0.477875 0.752176 0.009022 Li\n0.471871 0.815998 0.798988 Li\n0.179733 0.527556 0.209583 Li\n0.179516 0.843675 0.493171 Li\n0.408456 0.115101 0.779871 Fe\n0.719411 0.018811 0.501459 Fe\n0.480697 0.471553 0.957277 Fe\n0.172880 0.188479 0.350182 Fe\n0.337766 0.301560 0.631006 Fe\n0.621870 0.330250 0.201293 Fe\n0.887520 0.621703 0.787662 Fe\n0.325882 0.533200 0.523322 Fe\n0.000573 0.983568 0.985164 Fe\n0.687050 0.686252 0.337328 Fe\n0.831910 0.810193 0.651945 Fe\n0.055066 0.841723 0.225779 Fe\n0.555302 0.148187 0.647773 O\n0.423154 0.339848 0.488914 O\n0.611842 0.669157 0.668656 O\n0.893022 0.860363 0.371176 O\n0.211570 0.101114 0.917195 F\n0.712536 0.305740 0.920058 F\n0.398229 0.012421 0.345675 F\n0.195030 0.300450 0.797356 F\n0.960691 0.186888 0.500832 F\n0.381101 0.180259 0.200412 F\n0.651630 0.460422 0.792108 F\n0.843461 0.174671 0.075989 F\n0.214796 0.597133 0.913001 F\n0.072065 0.476112 0.642567 F\n0.909352 0.342350 0.354102 F\n0.721554 0.816945 0.940166 F\n0.319105 0.393932 0.074599 F\n0.452696 0.522630 0.343429 F\n0.122900 0.811779 0.817855 F\n0.829600 0.498780 0.210343 F\n0.038545 0.675644 0.499557 F\n0.314125 0.692736 0.219286 F\n0.665274 0.970628 0.803870 F\n0.540742 0.827441 0.504728 F\n0.725798 0.662585 0.077662 F\n0.070925 0.964402 0.646521 F\n0.256280 0.888629 0.086975 F\n0.893903 0.022467 0.217460 F\n",
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"spacegroup": 1
},
{
"id": "mp-780490",
"created_at": "2022-09-04T14:47:56.485734Z",
"structure_string": "Li4 Cr4 P8 O32\n1.0\n5.182686 0.000000 0.000000\n0.000000 10.526597 0.000000\n0.000000 0.000000 11.085474\nLi Cr P O\n4 4 8 32\ndirect\n0.780641 0.734088 0.109767 Li\n0.219359 0.234088 0.390233 Li\n0.719359 0.265912 0.609767 Li\n0.280641 0.765912 0.890233 Li\n0.233708 0.402605 0.142938 Cr\n0.766292 0.902605 0.357062 Cr\n0.266292 0.597395 0.642938 Cr\n0.733708 0.097395 0.857062 Cr\n0.239543 0.092264 0.038419 P\n0.257170 0.859506 0.175290 P\n0.742830 0.359506 0.324710 P\n0.760457 0.592264 0.461581 P\n0.260457 0.907736 0.538419 P\n0.242830 0.140494 0.675290 P\n0.757170 0.640494 0.824710 P\n0.739543 0.407736 0.961581 P\n0.988073 0.052690 0.977608 O\n0.975772 0.458180 0.029722 O\n0.204684 0.796837 0.055756 O\n0.254970 0.230738 0.070878 O\n0.245163 0.014001 0.164159 O\n0.245901 0.535565 0.212636 O\n0.963580 0.324079 0.237596 O\n0.524730 0.826380 0.227067 O\n0.475270 0.326380 0.272933 O\n0.036420 0.824079 0.262404 O\n0.754099 0.035565 0.287364 O\n0.754837 0.514001 0.335841 O\n0.745030 0.730738 0.429122 O\n0.795316 0.296837 0.444244 O\n0.024228 0.958180 0.470278 O\n0.011927 0.552690 0.522392 O\n0.511927 0.947310 0.477608 O\n0.524228 0.541820 0.529722 O\n0.295316 0.203163 0.555756 O\n0.245030 0.769262 0.570878 O\n0.254837 0.985999 0.664159 O\n0.254099 0.464435 0.712636 O\n0.536420 0.675921 0.737596 O\n0.975270 0.173620 0.727067 O\n0.024730 0.673620 0.772933 O\n0.463580 0.175921 0.762404 O\n0.745901 0.964435 0.787364 O\n0.745163 0.485999 0.835841 O\n0.754970 0.269262 0.929122 O\n0.704684 0.703163 0.944244 O\n0.475772 0.041820 0.970278 O\n0.488073 0.447310 0.022392 O\n",
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},
{
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