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{
"id": "mp-763575",
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"structure_string": "Li20 Co2 Si4 O20\n1.0\n5.184353 0.000000 0.000000\n0.000214 6.175342 0.000000\n-2.433654 -3.076381 14.832664\nLi Co Si O\n20 2 4 20\ndirect\n0.733869 0.490320 0.981149 Li\n0.108501 0.226341 0.864894 Li\n0.104846 0.634599 0.865969 Li\n0.222481 0.866317 0.736024 Li\n0.755674 0.083299 0.737522 Li\n0.756977 0.650668 0.737823 Li\n0.067573 0.328129 0.651168 Li\n0.394306 0.049267 0.609895 Li\n0.395653 0.561859 0.609990 Li\n0.674563 0.269476 0.539214 Li\n0.322501 0.729639 0.459780 Li\n0.601011 0.437384 0.388912 Li\n0.602275 0.951278 0.389758 Li\n0.927305 0.674910 0.348102 Li\n0.239004 0.348744 0.261064 Li\n0.240520 0.916073 0.261255 Li\n0.775983 0.132828 0.263026 Li\n0.892404 0.777248 0.133611 Li\n0.896569 0.360589 0.132792 Li\n0.264493 0.510036 0.018573 Li\n0.873046 0.966351 0.930014 Co\n0.134267 0.034713 0.071423 Co\n0.490063 0.398597 0.799649 Si\n0.868817 0.781135 0.562203 Si\n0.128228 0.218512 0.436600 Si\n0.508472 0.601162 0.199734 Si\n0.394731 0.449493 0.899333 O\n0.946937 0.905346 0.814722 O\n0.813618 0.402316 0.808856 O\n0.372825 0.154099 0.742595 O\n0.373750 0.584238 0.741580 O\n0.779461 0.030333 0.612828 O\n0.781922 0.582503 0.613372 O\n0.189832 0.787235 0.573242 O\n0.277820 0.272685 0.543545 O\n0.719629 0.727217 0.456181 O\n0.807911 0.212791 0.425941 O\n0.218032 0.969831 0.386595 O\n0.216290 0.417296 0.386164 O\n0.622927 0.414070 0.257414 O\n0.625503 0.844435 0.257353 O\n0.184303 0.597384 0.189872 O\n0.052640 0.094873 0.185419 O\n0.604589 0.550786 0.099884 O\n0.999245 0.250806 0.998959 O\n0.998258 0.749086 0.998838 O\n",
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"spacegroup": 8
},
{
"id": "mp-982881",
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"structure_string": "Pm1 Tm3\n1.0\n-2.499286 2.499286 5.006653\n2.499286 -2.499286 5.006653\n2.499286 2.499286 -5.006653\nPm Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n",
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"density": 8.652185246465672,
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"spacegroup": 139
},
{
"id": "mp-29487",
"created_at": "2022-09-04T14:39:39.575961Z",
"structure_string": "Pd6 Cl12\n1.0\n5.067231 -6.976315 0.000000\n5.067231 6.976315 0.000000\n-4.537417 0.000000 7.331961\nPd Cl\n6 12\ndirect\n0.943921 0.693118 0.917616 Pd\n0.917616 0.943921 0.693118 Pd\n0.693118 0.917616 0.943921 Pd\n0.056079 0.306882 0.082384 Pd\n0.082384 0.056079 0.306882 Pd\n0.306882 0.082384 0.056079 Pd\n0.026106 0.751366 0.222516 Cl\n0.222516 0.026106 0.751366 Cl\n0.751366 0.222516 0.026106 Cl\n0.973894 0.248634 0.777484 Cl\n0.777484 0.973894 0.248634 Cl\n0.248634 0.777484 0.973894 Cl\n0.385015 0.136152 0.358986 Cl\n0.136152 0.358986 0.385015 Cl\n0.358986 0.385015 0.136152 Cl\n0.614985 0.863848 0.641014 Cl\n0.863848 0.641014 0.614985 Cl\n0.641014 0.614985 0.863848 Cl\n",
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"formula_full": "Pd6 Cl12",
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},
{
"id": "mp-1111190",
"created_at": "2022-09-04T14:39:39.581400Z",
"structure_string": "Na2 Hg1 Au1 F6\n1.0\n0.000000 4.515618 4.515618\n4.515618 0.000000 4.515618\n4.515618 4.515618 0.000000\nNa Hg Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.248116 0.248116 0.751884 F\n0.248116 0.751884 0.751884 F\n0.751884 0.751884 0.248116 F\n0.248116 0.751884 0.248116 F\n0.751884 0.248116 0.751884 F\n0.751884 0.248116 0.248116 F\n",
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"volume": 184.15418051109322,
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"spacegroup": 225
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{
"id": "mp-1223407",
"created_at": "2022-09-04T14:39:39.581858Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n7.243795 0.000000 0.000000\n0.173952 7.393288 0.000000\n3.089719 0.024231 12.714076\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.570717 0.500095 0.418475 K\n0.002255 0.067056 0.894086 Nb\n0.997937 0.933650 0.104894 Nb\n0.001117 0.067044 0.605845 Nb\n0.998563 0.933145 0.395777 Nb\n0.502270 0.500055 0.999083 Ag\n0.792007 0.387944 0.776442 P\n0.205583 0.614160 0.222854 P\n0.251533 0.106874 0.716584 S\n0.747581 0.894862 0.282693 S\n0.744730 0.108535 0.782861 S\n0.255603 0.891487 0.217324 S\n0.719472 0.083462 0.049495 S\n0.280944 0.916139 0.950214 S\n0.126426 0.857964 0.734068 S\n0.874106 0.142584 0.266796 S\n0.784753 0.827704 0.991120 S\n0.215830 0.171933 0.008330 S\n0.555138 0.544536 0.807395 S\n0.443091 0.455754 0.192011 S\n0.954849 0.415363 0.884332 S\n0.043842 0.583448 0.115589 S\n0.777313 0.829897 0.566418 S\n0.221801 0.168205 0.434292 S\n0.722498 0.087405 0.521602 S\n0.277026 0.911467 0.480434 S\n0.947243 0.417364 0.623685 S\n0.054373 0.581670 0.376999 S\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.04112154778296484,
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"formula_full": "K1 Nb4 Ag1 P2 S20",
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"spacegroup": 1
},
{
"id": "mp-548479",
"created_at": "2022-09-04T14:39:39.582576Z",
"structure_string": "Cs2 U2 O7\n1.0\n2.179708 7.309468 0.000000\n-2.179708 7.309468 0.000000\n0.000000 3.045867 7.084295\nCs U O\n2 2 7\ndirect\n0.396264 0.396264 0.917809 Cs\n0.603736 0.603736 0.082191 Cs\n0.147370 0.147370 0.507441 U\n0.852630 0.852630 0.492559 U\n0.800882 0.800882 0.757911 O\n0.308802 0.308802 0.496455 O\n0.088870 0.088870 0.772596 O\n0.000000 0.000000 0.500000 O\n0.691198 0.691198 0.503545 O\n0.911130 0.911130 0.227404 O\n0.199118 0.199118 0.242089 O\n",
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"U",
"O"
],
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"volume": 225.74114342034025,
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"formula_full": "Cs2 U2 O7",
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"energy": -95.05927402,
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{
"id": "mp-1184243",
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"structure_string": "Ga1 Sn1 O3\n1.0\n3.872114 0.000000 0.000000\n0.000000 3.872114 0.000000\n0.000000 0.000000 3.872114\nGa Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1185745",
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"structure_string": "Mg16 U1 Al12\n1.0\n5.281409 -7.608241 0.000000\n5.281409 7.608241 0.000000\n-5.678794 0.000000 7.316413\nMg U Al\n16 1 12\ndirect\n0.721241 0.317205 0.317205 Mg\n0.274663 0.608175 0.608175 Mg\n0.998567 0.998567 0.998567 Mg\n0.655405 0.996486 0.996486 Mg\n0.002867 0.691919 0.390864 Mg\n0.390864 0.002867 0.691919 Mg\n0.608175 0.608175 0.274663 Mg\n0.996486 0.996486 0.655405 Mg\n0.691919 0.390864 0.002867 Mg\n0.317205 0.721241 0.317205 Mg\n0.317205 0.317205 0.721241 Mg\n0.691919 0.002867 0.390864 Mg\n0.996486 0.655405 0.996486 Mg\n0.608175 0.274663 0.608175 Mg\n0.390864 0.691919 0.002867 Mg\n0.002867 0.390864 0.691919 Mg\n0.372108 0.372108 0.372108 U\n0.805557 0.625805 0.625805 Al\n0.169284 0.808368 0.808368 Al\n0.006666 0.365722 0.187512 Al\n0.625805 0.805557 0.625805 Al\n0.365722 0.187512 0.006666 Al\n0.187512 0.365722 0.006666 Al\n0.808368 0.169284 0.808368 Al\n0.808368 0.808368 0.169284 Al\n0.187512 0.006666 0.365722 Al\n0.365722 0.006666 0.187512 Al\n0.625805 0.625805 0.805557 Al\n0.006666 0.187512 0.365722 Al\n",
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},
{
"id": "mp-695515",
"created_at": "2022-09-04T14:39:39.508564Z",
"structure_string": "Na13 Zr8 Si9 P3 O48\n1.0\n9.192073 0.000000 0.000000\n-4.562073 7.984234 0.000000\n-4.468987 -2.623371 15.377122\nNa Zr Si P O\n13 8 9 3 48\ndirect\n0.296927 0.743416 0.798894 Na\n0.096437 0.366514 0.599006 Na\n0.998593 0.997788 0.502880 Na\n0.597768 0.481246 0.869020 Na\n0.302892 0.244085 0.293919 Na\n0.394012 0.010692 0.630459 Na\n0.011503 0.562228 0.011358 Na\n0.915761 0.170683 0.916120 Na\n0.601193 0.983358 0.370319 Na\n0.705375 0.750378 0.696569 Na\n0.384382 0.510060 0.122289 Na\n0.906697 0.642248 0.405780 Na\n0.714881 0.258058 0.195485 Na\n0.153545 0.072872 0.721747 Zr\n0.644874 0.823061 0.972761 Zr\n0.158004 0.575309 0.221217 Zr\n0.358825 0.686830 0.530491 Zr\n0.641918 0.317104 0.472874 Zr\n0.849138 0.425309 0.776986 Zr\n0.346831 0.175290 0.032379 Zr\n0.853186 0.930551 0.277160 Zr\n0.249403 0.413489 0.880726 Si\n0.039563 0.670203 0.622388 Si\n0.461990 0.375216 0.629220 Si\n0.537068 0.127404 0.874002 Si\n0.246271 0.912143 0.380670 Si\n0.041276 0.173806 0.123008 Si\n0.753399 0.087600 0.618656 Si\n0.465020 0.878189 0.130259 Si\n0.539441 0.625346 0.371825 Si\n0.960235 0.830727 0.877889 P\n0.960255 0.329553 0.376709 P\n0.752328 0.586785 0.119520 P\n0.114615 0.954861 0.958017 O\n0.999951 0.597158 0.711151 O\n0.070825 0.425918 0.856996 O\n0.262701 0.337603 0.972122 O\n0.111479 0.451613 0.458738 O\n0.423303 0.600734 0.887416 O\n0.234733 0.285073 0.804119 O\n0.065887 0.860024 0.624063 O\n0.001987 0.098208 0.211477 O\n0.430893 0.530413 0.601332 O\n0.273897 0.214856 0.633266 O\n0.479691 0.194794 0.945546 O\n0.783576 0.814742 0.877718 O\n0.066666 0.922047 0.359049 O\n0.377129 0.052546 0.779283 O\n0.623328 0.450017 0.722942 O\n0.223095 0.676590 0.623635 O\n0.513985 0.299149 0.557752 O\n0.262069 0.838918 0.472928 O\n0.723261 0.289615 0.868457 O\n0.569048 0.969334 0.897948 O\n0.419113 0.098405 0.385713 O\n0.228376 0.779556 0.305378 O\n0.940094 0.652935 0.877766 O\n0.056212 0.359809 0.124299 O\n0.762380 0.214029 0.694350 O\n0.581985 0.899817 0.613169 O\n0.445483 0.040295 0.104420 O\n0.279100 0.715285 0.134663 O\n0.737804 0.159781 0.526194 O\n0.484382 0.696612 0.443204 O\n0.783517 0.317857 0.373151 O\n0.377476 0.554100 0.277855 O\n0.625598 0.946364 0.224100 O\n0.932147 0.077452 0.643009 O\n0.234006 0.200777 0.126147 O\n0.517827 0.802523 0.058722 O\n0.727007 0.785778 0.366930 O\n0.568084 0.466258 0.395424 O\n0.995149 0.898633 0.793642 O\n0.937259 0.149755 0.377260 O\n0.767492 0.710868 0.191421 O\n0.588115 0.410005 0.115750 O\n0.877953 0.539280 0.536413 O\n0.729406 0.648081 0.031210 O\n0.915686 0.566932 0.143445 O\n0.001988 0.398343 0.293875 O\n0.881254 0.040219 0.037455 O\n",
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"formula_full": "Na13 Zr8 Si9 P3 O48",
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{
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"structure_string": "Mn6 O4 F12\n1.0\n10.251573 0.000667 -0.045696\n0.000310 4.734586 0.000010\n-0.503187 -0.000021 5.479188\nMn O F\n6 4 12\ndirect\n0.000003 0.499986 0.499928 Mn\n0.245586 0.977219 0.737766 Mn\n0.254369 0.477221 0.262197 Mn\n0.499990 0.000054 0.500052 Mn\n0.745643 0.522812 0.737801 Mn\n0.754389 0.022770 0.262240 Mn\n0.174562 0.681068 0.515202 O\n0.325423 0.181217 0.484769 O\n0.674575 0.818743 0.515272 O\n0.825434 0.318918 0.484795 O\n0.085314 0.165953 0.701894 F\n0.085410 0.313027 0.221262 F\n0.189505 0.761749 0.011597 F\n0.310433 0.261773 0.988443 F\n0.414547 0.813120 0.778652 F\n0.414656 0.665875 0.298060 F\n0.585369 0.334158 0.701950 F\n0.585445 0.186857 0.221390 F\n0.689574 0.738205 0.011530 F\n0.810483 0.238258 0.988398 F\n0.914606 0.686953 0.778708 F\n0.914681 0.834061 0.298096 F\n",
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"elements": [
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{
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{
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"structure_string": "Li15 I3 O18\n1.0\n2.587609 -4.481871 0.000000\n2.587609 4.481871 0.000000\n0.000000 0.000000 14.502308\nLi I O\n15 3 18\ndirect\n0.556186 0.778093 0.000000 Li\n0.221907 0.778093 0.333333 Li\n0.221907 0.443814 0.666667 Li\n0.889100 0.444550 0.500000 Li\n0.555450 0.444550 0.833333 Li\n0.555450 0.110900 0.166667 Li\n0.549766 0.774883 0.500000 Li\n0.225117 0.774883 0.833333 Li\n0.225117 0.450234 0.166667 Li\n0.888889 0.444445 0.000000 Li\n0.555555 0.444445 0.333333 Li\n0.555555 0.111111 0.666667 Li\n0.227696 0.113848 0.500000 Li\n0.886152 0.113848 0.833333 Li\n0.886152 0.772304 0.166667 Li\n0.221848 0.110924 0.000000 I\n0.889076 0.110924 0.333333 I\n0.889076 0.778152 0.666667 I\n0.223412 0.411887 0.922686 O\n0.588113 0.811525 0.256019 O\n0.223412 0.811525 0.077314 O\n0.188475 0.776588 0.589352 O\n0.588113 0.776588 0.743981 O\n0.188475 0.411887 0.410648 O\n0.922357 0.112448 0.074988 O\n0.887552 0.809908 0.408321 O\n0.922357 0.809908 0.925012 O\n0.190092 0.077643 0.741654 O\n0.887552 0.077643 0.591679 O\n0.190092 0.112448 0.258346 O\n0.521941 0.111199 0.923177 O\n0.888801 0.410741 0.256511 O\n0.521941 0.410741 0.076823 O\n0.589259 0.478059 0.589844 O\n0.888801 0.478059 0.743489 O\n0.589259 0.111199 0.410156 O\n",
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"elements": [
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"formula_full": "Li15 I3 O18",
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]
}