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{
"id": "mp-766176",
"created_at": "2022-09-04T14:40:59.455791Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n6.408612 0.000000 0.000000\n0.000000 5.621962 0.000000\n0.000000 4.414150 10.276698\nLi Si Bi O\n4 4 4 16\ndirect\n0.634560 0.926077 0.927765 Li\n0.134560 0.073923 0.572235 Li\n0.865440 0.926077 0.427765 Li\n0.365440 0.073923 0.072235 Li\n0.651289 0.092298 0.640377 Si\n0.151289 0.907702 0.859623 Si\n0.848711 0.092298 0.140377 Si\n0.348711 0.907702 0.359623 Si\n0.613781 0.444402 0.349249 Bi\n0.113781 0.555598 0.150751 Bi\n0.886219 0.444402 0.849249 Bi\n0.386219 0.555598 0.650751 Bi\n0.660162 0.230481 0.746865 O\n0.135987 0.223648 0.778139 O\n0.433234 0.218678 0.555625 O\n0.835818 0.171882 0.529141 O\n0.335818 0.828118 0.970859 O\n0.933234 0.781322 0.944375 O\n0.839838 0.230481 0.246865 O\n0.364013 0.223648 0.278139 O\n0.635987 0.776352 0.721861 O\n0.160162 0.769519 0.753135 O\n0.066766 0.218678 0.055625 O\n0.664182 0.171882 0.029141 O\n0.164182 0.828118 0.470859 O\n0.566766 0.781322 0.444375 O\n0.864013 0.776352 0.221861 O\n0.339838 0.769519 0.253135 O\n",
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{
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"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
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"density": 3.88341159971347,
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"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
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"formula_anonymous": "AB2C2D2E6F6",
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"spacegroup": 14
},
{
"id": "mp-1219984",
"created_at": "2022-09-04T14:40:59.393416Z",
"structure_string": "Pr2 Fe1 As2 Ru1 O2\n1.0\n4.050743 0.000000 0.000000\n0.000000 4.050743 0.000000\n0.000000 0.000000 8.972599\nPr Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.865045 Pr\n0.000000 0.500000 0.134955 Pr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.330644 As\n0.000000 0.500000 0.669356 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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],
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"formula_full": "Pr2 Fe1 As2 Ru1 O2",
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"formula_anonymous": "ABC2D2E2",
"energy": -60.21827344,
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},
{
"id": "mp-555421",
"created_at": "2022-09-04T14:40:59.395435Z",
"structure_string": "Na18 Tm6 Si12 O42\n1.0\n4.729554 -8.191827 0.000000\n4.729554 8.191827 0.000000\n0.000000 0.000000 13.833953\nNa Tm Si O\n18 6 12 42\ndirect\n0.331942 0.015585 0.392790 Na\n0.668058 0.984415 0.892790 Na\n0.000000 0.000000 0.481392 Na\n0.315681 0.331002 0.569867 Na\n0.683643 0.668058 0.392790 Na\n0.984415 0.316357 0.392790 Na\n0.668998 0.984679 0.569867 Na\n0.666667 0.333333 0.231584 Na\n0.316357 0.331942 0.892790 Na\n0.984679 0.315681 0.069867 Na\n0.015321 0.684319 0.569867 Na\n0.015585 0.683643 0.892790 Na\n0.684319 0.668998 0.069867 Na\n0.000000 0.000000 0.981392 Na\n0.333333 0.666667 0.731584 Na\n0.666667 0.333333 0.714559 Na\n0.331002 0.015321 0.069867 Na\n0.333333 0.666667 0.214559 Na\n0.666667 0.333333 0.462898 Tm\n0.000000 0.000000 0.231845 Tm\n0.000000 0.000000 0.731845 Tm\n0.666667 0.333333 0.999920 Tm\n0.333333 0.666667 0.962898 Tm\n0.333333 0.666667 0.499920 Tm\n0.018826 0.672050 0.342003 Si\n0.652791 0.981976 0.123138 Si\n0.670815 0.652791 0.623138 Si\n0.346776 0.018826 0.842003 Si\n0.329185 0.347209 0.123138 Si\n0.981976 0.329185 0.623138 Si\n0.327950 0.346776 0.342003 Si\n0.981174 0.327950 0.842003 Si\n0.018024 0.670815 0.123138 Si\n0.672050 0.653224 0.842003 Si\n0.347209 0.018024 0.623138 Si\n0.653224 0.981174 0.342003 Si\n0.151268 0.954261 0.622933 O\n0.554851 0.827192 0.048814 O\n0.272341 0.445149 0.048814 O\n0.727659 0.554851 0.548814 O\n0.900795 0.323553 0.732666 O\n0.829100 0.269637 0.918295 O\n0.802993 0.848732 0.622933 O\n0.045739 0.197007 0.622933 O\n0.484755 0.612346 0.601470 O\n0.099205 0.676447 0.232666 O\n0.872409 0.484755 0.101470 O\n0.872901 0.485848 0.363625 O\n0.802749 0.849705 0.840667 O\n0.514152 0.387053 0.363625 O\n0.848732 0.045739 0.122933 O\n0.730363 0.559463 0.918295 O\n0.612346 0.127591 0.101470 O\n0.422758 0.099205 0.732666 O\n0.612947 0.127099 0.363625 O\n0.440537 0.170900 0.918295 O\n0.046956 0.197251 0.840667 O\n0.676447 0.577242 0.732666 O\n0.387654 0.872409 0.601470 O\n0.849705 0.046956 0.340667 O\n0.170900 0.730363 0.418295 O\n0.827192 0.272341 0.548814 O\n0.387053 0.872901 0.863625 O\n0.127591 0.515245 0.601470 O\n0.197007 0.151268 0.122933 O\n0.172808 0.727659 0.048814 O\n0.515245 0.387654 0.101470 O\n0.269637 0.440537 0.418295 O\n0.559463 0.829100 0.418295 O\n0.953044 0.802749 0.340667 O\n0.577242 0.900795 0.232666 O\n0.445149 0.172808 0.548814 O\n0.485848 0.612947 0.863625 O\n0.197251 0.150295 0.340667 O\n0.127099 0.514152 0.863625 O\n0.323553 0.422758 0.232666 O\n0.954261 0.802993 0.122933 O\n0.150295 0.953044 0.840667 O\n",
"nsites": 78,
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"O"
],
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"density": 3.7741950551175054,
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"volume": 1071.956721970225,
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"formula_full": "Na18 Tm6 Si12 O42",
"formula_reduced": "Na3TmSi2O7",
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{
"id": "mp-1114076",
"created_at": "2022-09-04T14:40:59.398386Z",
"structure_string": "Rb2 Al1 In1 Cl6\n1.0\n0.000000 5.380906 5.380906\n5.380906 0.000000 5.380906\n5.380906 5.380906 0.000000\nRb Al In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.781278 0.218722 0.218722 Cl\n0.218722 0.218722 0.781278 Cl\n0.218722 0.781278 0.781278 Cl\n0.218722 0.781278 0.218722 Cl\n0.781278 0.218722 0.781278 Cl\n0.781278 0.781278 0.218722 Cl\n",
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"formula_full": "Rb2 Al1 In1 Cl6",
"formula_reduced": "Rb2AlInCl6",
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{
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"created_at": "2022-09-04T14:40:59.401428Z",
"structure_string": "Al4 Fe12 O24\n1.0\n2.975543 -5.153791 0.000000\n2.975543 5.153791 0.000000\n0.000000 0.000000 14.625630\nAl Fe O\n4 12 24\ndirect\n0.333333 0.666667 0.453323 Al\n0.000000 0.000000 0.129638 Al\n0.000000 0.000000 0.870362 Al\n0.666667 0.333333 0.546677 Al\n0.500000 0.500000 0.000000 Fe\n0.169530 0.830470 0.668525 Fe\n0.830470 0.169530 0.331475 Fe\n0.500000 0.000000 0.000000 Fe\n0.169530 0.339061 0.668525 Fe\n0.830470 0.660939 0.331475 Fe\n0.333333 0.666667 0.827468 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.172532 Fe\n0.000000 0.500000 0.000000 Fe\n0.660939 0.830470 0.668525 Fe\n0.339061 0.169530 0.331475 Fe\n0.666667 0.333333 0.940035 O\n0.333333 0.666667 0.577343 O\n0.000000 0.000000 0.255634 O\n0.664665 0.832332 0.913368 O\n0.323724 0.161862 0.582283 O\n0.966714 0.483357 0.259716 O\n0.167668 0.832332 0.913368 O\n0.838138 0.161862 0.582283 O\n0.516643 0.483357 0.259716 O\n0.167668 0.335335 0.913368 O\n0.838138 0.676276 0.582283 O\n0.516643 0.033286 0.259716 O\n0.033286 0.516643 0.740284 O\n0.676276 0.838138 0.417717 O\n0.335335 0.167668 0.086632 O\n0.000000 0.000000 0.744366 O\n0.666667 0.333333 0.422657 O\n0.333333 0.666667 0.059965 O\n0.483357 0.516643 0.740284 O\n0.161862 0.838138 0.417717 O\n0.832332 0.167668 0.086632 O\n0.483357 0.966714 0.740284 O\n0.161862 0.323724 0.417717 O\n0.832332 0.664665 0.086632 O\n",
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{
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"structure_string": "Y20 Sn16\n1.0\n-8.043224 0.000000 0.000000\n0.000000 0.000000 -8.169165\n0.000000 -15.581037 0.000000\nY Sn\n20 16\ndirect\n0.366868 0.835896 0.878297 Y\n0.866868 0.664104 0.621703 Y\n0.633132 0.164104 0.378297 Y\n0.133132 0.335896 0.121703 Y\n0.633132 0.164104 0.121703 Y\n0.133132 0.335896 0.378297 Y\n0.366868 0.835896 0.621703 Y\n0.866868 0.664104 0.878297 Y\n0.523116 0.320244 0.901851 Y\n0.023116 0.179756 0.598149 Y\n0.476884 0.679756 0.401851 Y\n0.976884 0.820244 0.098149 Y\n0.476884 0.679756 0.098149 Y\n0.976884 0.820244 0.401851 Y\n0.523116 0.320244 0.598149 Y\n0.023116 0.179756 0.901851 Y\n0.197947 0.502705 0.750000 Y\n0.697947 0.997295 0.750000 Y\n0.802053 0.497295 0.250000 Y\n0.302053 0.002705 0.250000 Y\n0.291797 0.033367 0.041479 Sn\n0.791797 0.466633 0.458521 Sn\n0.708203 0.966633 0.541479 Sn\n0.208203 0.533367 0.958521 Sn\n0.708203 0.966633 0.958521 Sn\n0.208203 0.533367 0.541479 Sn\n0.291797 0.033367 0.458521 Sn\n0.791797 0.466633 0.041479 Sn\n0.564756 0.620339 0.750000 Sn\n0.064756 0.879661 0.750000 Sn\n0.435244 0.379661 0.250000 Sn\n0.935244 0.120339 0.250000 Sn\n0.330133 0.147103 0.750000 Sn\n0.830133 0.352897 0.750000 Sn\n0.669867 0.852897 0.250000 Sn\n0.169867 0.647103 0.250000 Sn\n",
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{
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"structure_string": "Cs1 Mg6 W1\n1.0\n3.368045 -5.676299 0.000000\n3.368045 5.676299 0.000000\n0.000000 0.000000 5.252517\nCs Mg W\n1 6 1\ndirect\n0.351572 0.648428 0.500000 Cs\n0.881276 0.691767 0.500000 Mg\n0.308233 0.118724 0.500000 Mg\n0.824806 0.175194 0.500000 Mg\n0.699746 0.857540 0.000000 Mg\n0.142460 0.300254 0.000000 Mg\n0.658204 0.341796 0.000000 Mg\n0.133704 0.866296 0.000000 W\n",
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{
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