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{
"id": "mp-1226620",
"created_at": "2022-09-04T14:42:49.006269Z",
"structure_string": "Ce1 Cu1 Si1\n1.0\n2.056462 -3.561896 0.000000\n2.056462 3.561896 0.000000\n0.000000 0.000000 4.046824\nCe Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ce\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
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{
"id": "mp-1209488",
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"volume": 1171.3085248126915,
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"formula_full": "Rb8 Pr4 Br20",
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"updated_at": "2021-11-28T01:35:52.939000Z",
"spacegroup": 62
},
{
"id": "mp-1254365",
"created_at": "2022-09-04T14:42:49.014421Z",
"structure_string": "Na8 Al11 Si13 Ag3 O48\n1.0\n12.675282 0.022788 0.108272\n0.021334 12.466212 0.011353\n0.114084 0.010693 11.813302\nNa Al Si Ag O\n8 11 13 3 48\ndirect\n0.206507 0.201979 0.194027 Na\n0.586158 0.996897 0.536833 Na\n0.583930 0.377115 0.916187 Na\n0.593669 0.606363 0.061530 Na\n0.795428 0.200708 0.828382 Na\n0.773863 0.216129 0.195764 Na\n0.789545 0.794888 0.182308 Na\n0.779424 0.804362 0.817968 Na\n0.181032 0.367926 0.001244 Al\n0.378929 0.002151 0.797006 Al\n0.379763 0.808745 0.999453 Al\n0.612728 0.999043 0.222659 Al\n0.623792 0.173266 0.008170 Al\n0.619164 0.003739 0.794994 Al\n0.622251 0.826423 0.011498 Al\n0.821666 0.999490 0.370542 Al\n0.838567 0.994861 0.641882 Al\n0.813347 0.380056 0.003788 Al\n0.819072 0.626781 0.994934 Al\n0.979633 0.182156 0.366248 Si\n0.996987 0.375981 0.194420 Si\n0.988387 0.181795 0.634776 Si\n0.002021 0.622747 0.190022 Si\n0.005000 0.372714 0.809570 Si\n0.989317 0.821108 0.362967 Si\n0.009363 0.624516 0.807075 Si\n0.001139 0.815909 0.632920 Si\n0.170661 0.004082 0.624757 Si\n0.184115 0.624552 0.998163 Si\n0.160901 0.006298 0.360607 Si\n0.368716 0.000517 0.192162 Si\n0.377856 0.187256 0.999806 Si\n0.214075 0.807371 0.803845 Ag\n0.206902 0.192837 0.805015 Ag\n0.205883 0.796013 0.194092 Ag\n0.994761 0.299642 0.307333 O\n0.010020 0.500584 0.238495 O\n0.002192 0.298875 0.694922 O\n0.008137 0.706753 0.296426 O\n0.991321 0.791757 0.497477 O\n0.099017 0.112181 0.651572 O\n0.109434 0.649844 0.113219 O\n0.112255 0.656547 0.885725 O\n0.108593 0.890096 0.653656 O\n0.090674 0.114274 0.335300 O\n0.101318 0.339954 0.121492 O\n0.110521 0.334436 0.877658 O\n0.097344 0.894596 0.331185 O\n0.199918 0.003149 0.489790 O\n0.219068 0.501226 0.994308 O\n0.262317 0.018262 0.276893 O\n0.287532 0.280228 0.017147 O\n0.280950 0.706673 0.004426 O\n0.272559 0.012604 0.700298 O\n0.356498 0.107619 0.110706 O\n0.354999 0.119842 0.884029 O\n0.345190 0.890536 0.121903 O\n0.353286 0.885949 0.878469 O\n0.495010 0.239669 0.001965 O\n0.497389 0.007055 0.724256 O\n0.474569 0.001205 0.263133 O\n0.502897 0.751040 0.014075 O\n0.641386 0.112131 0.137995 O\n0.644251 0.120831 0.873294 O\n0.642154 0.884075 0.144191 O\n0.639092 0.896048 0.886372 O\n0.686197 0.000635 0.350118 O\n0.714620 0.283729 0.003543 O\n0.725057 0.726423 0.006199 O\n0.707929 0.988791 0.678820 O\n0.875234 0.998034 0.502349 O\n0.748446 0.504775 0.994666 O\n0.894466 0.116665 0.697780 O\n0.897007 0.642498 0.118303 O\n0.899034 0.650200 0.872136 O\n0.902146 0.874461 0.694277 O\n0.880611 0.120963 0.311654 O\n0.887055 0.361006 0.128282 O\n0.896878 0.355491 0.882859 O\n0.886573 0.879677 0.312348 O\n0.974474 0.207572 0.501059 O\n0.018966 0.498589 0.770246 O\n0.024067 0.699634 0.693642 O\n",
"nsites": 83,
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"elements": [
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],
"chemical_system": "Ag-Al-Na-O-Si",
"density": 1.7236258153472996,
"density_atomic": 0.04446846683721076,
"volume": 1866.4911543688854,
"volume_molar": 13.542496938438937,
"formula_full": "Na8 Al11 Si13 Ag3 O48",
"formula_reduced": "Na8Al11Si13(AgO16)3",
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"energy": -612.5465972,
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"updated_at": "2021-11-28T01:35:58.718000Z",
"spacegroup": 1
},
{
"id": "mp-20860",
"created_at": "2022-09-04T14:42:49.017807Z",
"structure_string": "Mn3 Sn1 C1\n1.0\n3.893463 0.000000 0.000000\n0.000000 3.893463 0.000000\n0.000000 0.000000 3.893463\nMn Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Mn3 Sn1 C1",
"formula_reduced": "Mn3SnC",
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{
"id": "mp-1078592",
"created_at": "2022-09-04T14:42:48.985101Z",
"structure_string": "Er3 Al3 Cu3\n1.0\n3.480566 -6.028517 0.000000\n3.480566 6.028517 0.000000\n0.000000 0.000000 4.016175\nEr Al Cu\n3 3 3\ndirect\n0.414397 0.000000 0.500000 Er\n0.000000 0.414397 0.500000 Er\n0.585603 0.585603 0.500000 Er\n0.764965 0.000000 0.000000 Al\n0.000000 0.764965 0.000000 Al\n0.235035 0.235035 0.000000 Al\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
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"formula_full": "Er3 Al3 Cu3",
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{
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"structure_string": "Ca4 Ge4 Pt4\n1.0\n4.445559 0.000000 0.000000\n0.000000 7.233810 0.000000\n0.000000 0.000000 7.508670\nCa Ge Pt\n4 4 4\ndirect\n0.750000 0.006896 0.696193 Ca\n0.250000 0.993104 0.303807 Ca\n0.750000 0.506896 0.803807 Ca\n0.250000 0.493104 0.196193 Ca\n0.750000 0.680192 0.416741 Ge\n0.250000 0.319808 0.583259 Ge\n0.750000 0.180192 0.083259 Ge\n0.250000 0.819808 0.916741 Ge\n0.750000 0.802040 0.092410 Pt\n0.250000 0.197960 0.907590 Pt\n0.750000 0.302040 0.407590 Pt\n0.250000 0.697960 0.592410 Pt\n",
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"formula_full": "Ca4 Ge4 Pt4",
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{
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"structure_string": "Zn4 H12 C4 N4 O12\n1.0\n5.585592 0.000000 0.000000\n0.000000 7.727847 0.000000\n0.000000 0.000000 9.290664\nZn H C N O\n4 12 4 4 12\ndirect\n0.708802 0.665601 0.355258 Zn\n0.708802 0.834399 0.855258 Zn\n0.208802 0.334399 0.644742 Zn\n0.208802 0.165601 0.144742 Zn\n0.786184 0.226462 0.579433 H\n0.449989 0.555806 0.878499 H\n0.449989 0.944194 0.378499 H\n0.484104 0.852473 0.537715 H\n0.984104 0.352473 0.962285 H\n0.786184 0.273538 0.079433 H\n0.949989 0.055806 0.621501 H\n0.286184 0.726462 0.920567 H\n0.286184 0.773538 0.420567 H\n0.949989 0.444194 0.121501 H\n0.984104 0.147527 0.462285 H\n0.484104 0.647527 0.037715 H\n0.443533 0.141764 0.876457 C\n0.443533 0.358236 0.376457 C\n0.943533 0.858236 0.123543 C\n0.943533 0.641764 0.623543 C\n0.953206 0.327729 0.069146 N\n0.453206 0.827729 0.430854 N\n0.453206 0.672271 0.930854 N\n0.953206 0.172271 0.569146 N\n0.469185 0.101145 0.012020 O\n0.969185 0.601145 0.487980 O\n0.822621 0.778710 0.658225 O\n0.322621 0.221290 0.341775 O\n0.542466 0.452973 0.278883 O\n0.042466 0.547027 0.721117 O\n0.322621 0.278710 0.841775 O\n0.469185 0.398855 0.512020 O\n0.822621 0.721290 0.158225 O\n0.542466 0.047027 0.778883 O\n0.969185 0.898855 0.987980 O\n0.042466 0.952973 0.221117 O\n",
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{
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"created_at": "2022-09-04T14:42:49.033797Z",
"structure_string": "Zr6 Sn6 Rh6\n1.0\n3.711695 -6.428844 0.000000\n3.711695 6.428844 0.000000\n0.000000 0.000000 7.311299\nZr Sn Rh\n6 6 6\ndirect\n0.593822 0.982166 0.750000 Zr\n0.388344 0.406178 0.750000 Zr\n0.017834 0.611656 0.750000 Zr\n0.611656 0.017834 0.250000 Zr\n0.406178 0.388344 0.250000 Zr\n0.982166 0.593822 0.250000 Zr\n0.270183 0.000000 0.000000 Sn\n0.729817 0.729817 0.500000 Sn\n0.000000 0.270183 0.500000 Sn\n0.000000 0.270183 0.000000 Sn\n0.729817 0.729817 0.000000 Sn\n0.270183 0.000000 0.500000 Sn\n0.666667 0.333333 0.964317 Rh\n0.666667 0.333333 0.535683 Rh\n0.333333 0.666667 0.035683 Rh\n0.333333 0.666667 0.464317 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n",
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"formula_full": "Zr6 Sn6 Rh6",
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{
"id": "mp-1201479",
"created_at": "2022-09-04T14:42:49.042939Z",
"structure_string": "Sn8 H52 Br24 O30\n1.0\n10.261951 0.000000 0.000000\n-3.869568 13.927212 0.000000\n-5.038040 -4.984309 13.048936\nSn H Br O\n8 52 24 30\ndirect\n0.682106 0.816831 0.422176 Sn\n0.317894 0.183169 0.577824 Sn\n0.812162 0.680955 0.568123 Sn\n0.187838 0.319045 0.431877 Sn\n0.426167 0.060507 0.071983 Sn\n0.573833 0.939493 0.928017 Sn\n0.917328 0.559134 0.065819 Sn\n0.082672 0.440866 0.934181 Sn\n0.622067 0.689286 0.221879 H\n0.377933 0.310714 0.778121 H\n0.675978 0.631911 0.305795 H\n0.324022 0.368089 0.694205 H\n0.963328 0.800570 0.486958 H\n0.036672 0.199430 0.513042 H\n0.532444 0.696774 0.504808 H\n0.467556 0.303226 0.495192 H\n0.872912 0.812634 0.767325 H\n0.127088 0.187366 0.232675 H\n0.830887 0.871463 0.685224 H\n0.169113 0.128537 0.314776 H\n0.610725 0.076006 0.272503 H\n0.389275 0.923994 0.727497 H\n0.656425 0.010756 0.189520 H\n0.343575 0.989244 0.810480 H\n0.669018 0.149158 0.028065 H\n0.330982 0.850842 0.971935 H\n0.100001 0.574291 0.268750 H\n0.899999 0.425709 0.731250 H\n0.183176 0.552052 0.193582 H\n0.816824 0.447948 0.806418 H\n0.121088 0.645356 0.993946 H\n0.878912 0.354644 0.006054 H\n0.083581 0.769609 0.921618 H\n0.916419 0.230391 0.078382 H\n0.150373 0.705176 0.864624 H\n0.849627 0.294824 0.135376 H\n0.470456 0.936545 0.610742 H\n0.529544 0.063455 0.389258 H\n0.294870 0.871973 0.558553 H\n0.705130 0.128027 0.441447 H\n0.094808 0.739051 0.415507 H\n0.905192 0.260949 0.584493 H\n0.096866 0.846850 0.406487 H\n0.903134 0.153150 0.593513 H\n0.828200 0.740788 0.879438 H\n0.171800 0.259212 0.120562 H\n0.922423 0.858723 0.937324 H\n0.077577 0.141277 0.062676 H\n0.207412 0.630008 0.438117 H\n0.792588 0.369992 0.561883 H\n0.031453 0.563711 0.389351 H\n0.968547 0.436289 0.610649 H\n0.597304 0.243275 0.419451 H\n0.402696 0.756725 0.580549 H\n0.603553 0.353537 0.415342 H\n0.396447 0.646463 0.584658 H\n0.520989 0.641406 0.052771 H\n0.479011 0.358594 0.947229 H\n0.654279 0.749612 0.104527 H\n0.345721 0.250388 0.895473 H\n0.736073 0.965489 0.589808 Br\n0.263927 0.034511 0.410192 Br\n0.416212 0.805879 0.326898 Br\n0.583788 0.194121 0.673102 Br\n0.824401 0.933936 0.353843 Br\n0.175599 0.066064 0.646157 Br\n0.077195 0.687208 0.662992 Br\n0.922805 0.312792 0.337008 Br\n0.758410 0.530704 0.403210 Br\n0.241590 0.469296 0.596790 Br\n0.675427 0.571227 0.644272 Br\n0.324573 0.428773 0.355728 Br\n0.504487 0.250553 0.175528 Br\n0.495513 0.749447 0.824472 Br\n0.218108 0.062428 0.911426 Br\n0.781892 0.937572 0.088574 Br\n0.239481 0.979753 0.137628 Br\n0.760519 0.020247 0.862372 Br\n0.715248 0.558601 0.901941 Br\n0.284752 0.441399 0.098059 Br\n0.994048 0.748218 0.169143 Br\n0.005952 0.251782 0.830857 Br\n0.727803 0.474921 0.128182 Br\n0.272197 0.525079 0.871818 Br\n0.636128 0.684733 0.292382 O\n0.363872 0.315267 0.707618 O\n0.877226 0.792884 0.506653 O\n0.122774 0.207116 0.493347 O\n0.617865 0.704441 0.484742 O\n0.382135 0.295559 0.515258 O\n0.869328 0.818251 0.700477 O\n0.130672 0.181749 0.299523 O\n0.612523 0.062375 0.202729 O\n0.387477 0.937625 0.797271 O\n0.579497 0.084769 0.005110 O\n0.420503 0.915231 0.994890 O\n0.085833 0.543890 0.195459 O\n0.914167 0.456110 0.804541 O\n0.093531 0.587178 0.017856 O\n0.906469 0.412822 0.982144 O\n0.166861 0.744595 0.933615 O\n0.833139 0.255405 0.066385 O\n0.391491 0.885552 0.616133 O\n0.608509 0.114448 0.383867 O\n0.105753 0.809261 0.453826 O\n0.894247 0.190739 0.546174 O\n0.909745 0.798241 0.883566 O\n0.090255 0.201759 0.116434 O\n0.108103 0.614717 0.381782 O\n0.891897 0.385283 0.618218 O\n0.610236 0.313055 0.460155 O\n0.389764 0.686945 0.539845 O\n0.580841 0.701075 0.116372 O\n0.419159 0.298925 0.883628 O\n",
"nsites": 114,
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"elements": [
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"H",
"Br",
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],
"chemical_system": "Br-H-O-Sn",
"density": 3.0271192024372953,
"density_atomic": 0.061127358242361304,
"volume": 1864.958723522881,
"volume_molar": 9.851792933898869,
"formula_full": "Sn8 H52 Br24 O30",
"formula_reduced": "Sn4H26(Br4O5)3",
"formula_anonymous": "A4B12C15D26",
"energy": -540.4262680200001,
"energy_per_atom": -4.740581298421053,
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"energy_uncorrected": -507.00026802,
"band_gap": 2.1928,
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"updated_at": "2021-11-28T01:35:49.751000Z",
"spacegroup": 2
},
{
"id": "mp-556538",
"created_at": "2022-09-04T14:42:49.066494Z",
"structure_string": "Na8 Cu5 O10\n1.0\n5.621697 -0.023531 -1.090417\n-2.327582 6.800964 -3.934343\n-0.003377 0.023821 8.194463\nNa Cu O\n8 5 10\ndirect\n0.401572 0.262795 0.539931 Na\n0.366459 0.737169 0.958465 Na\n0.090644 0.519267 0.519267 Na\n0.140563 0.852381 0.295276 Na\n0.401572 0.539931 0.262795 Na\n0.366459 0.958465 0.737169 Na\n0.140563 0.295276 0.852381 Na\n0.146907 0.089472 0.089472 Na\n0.750887 0.018983 0.417130 Cu\n0.779303 0.627991 0.827696 Cu\n0.779303 0.827696 0.627991 Cu\n0.722721 0.198419 0.198419 Cu\n0.750887 0.417130 0.018983 Cu\n0.527827 0.478790 0.875440 O\n0.530263 0.663211 0.663211 O\n0.981545 0.160508 0.358079 O\n0.981545 0.358079 0.160508 O\n0.005669 0.570985 0.984897 O\n0.527827 0.875440 0.478790 O\n0.026847 0.781597 0.781597 O\n0.490084 0.045925 0.259784 O\n0.005669 0.984897 0.570985 O\n0.490084 0.259784 0.045925 O\n",
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"elements": [
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"chemical_system": "Cu-Na-O",
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"volume": 313.41172155613094,
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{
"id": "mp-11368",
"created_at": "2022-09-04T14:42:49.087561Z",
"structure_string": "Er10 Ga6\n1.0\n4.265490 -7.388046 0.000000\n4.265490 7.388046 0.000000\n0.000000 0.000000 6.455610\nEr Ga\n10 6\ndirect\n0.000000 0.756422 0.750000 Er\n0.000000 0.243578 0.250000 Er\n0.756422 0.756422 0.250000 Er\n0.756422 0.000000 0.750000 Er\n0.243578 0.243578 0.750000 Er\n0.243578 0.000000 0.250000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.000000 Er\n0.401101 0.000000 0.750000 Ga\n0.401101 0.401101 0.250000 Ga\n0.000000 0.598899 0.250000 Ga\n0.000000 0.401101 0.750000 Ga\n0.598899 0.598899 0.750000 Ga\n0.598899 0.000000 0.250000 Ga\n",
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"volume": 406.8794916894171,
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"formula_full": "Er10 Ga6",
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},
{
"id": "mp-973953",
"created_at": "2022-09-04T14:42:49.095574Z",
"structure_string": "Nd2 Cl4\n1.0\n7.161319 0.000000 0.000000\n0.000000 7.161319 0.000000\n0.000000 0.000000 3.594450\nNd Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.280211 0.280211 0.000000 Cl\n0.719789 0.719789 0.000000 Cl\n0.219789 0.780211 0.500000 Cl\n0.780211 0.219789 0.500000 Cl\n",
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],
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"updated_at": "2021-11-28T01:35:52.997000Z",
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}
]
}