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{
"id": "mp-1200093",
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"structure_string": "Cs8 P4 H12 Se4 O32\n1.0\n12.483018 0.000000 0.000000\n0.000000 8.031399 0.000000\n-0.148019 0.000000 10.363862\nCs P H Se O\n8 4 12 4 32\ndirect\n0.553990 0.164922 0.835009 Cs\n0.446010 0.664922 0.664991 Cs\n0.446010 0.835078 0.164991 Cs\n0.553990 0.335078 0.335009 Cs\n0.061562 0.161642 0.325371 Cs\n0.938438 0.661642 0.174629 Cs\n0.938438 0.838358 0.674629 Cs\n0.061562 0.338358 0.825371 Cs\n0.325240 0.167871 0.574078 P\n0.674760 0.667871 0.925922 P\n0.674760 0.832129 0.425922 P\n0.325240 0.332129 0.074078 P\n0.202417 0.376835 0.570015 H\n0.797583 0.876835 0.929985 H\n0.797583 0.623165 0.429985 H\n0.202417 0.123165 0.070015 H\n0.742431 0.994845 0.265802 H\n0.257569 0.494845 0.234198 H\n0.257569 0.005155 0.734198 H\n0.742431 0.505155 0.765802 H\n0.310652 0.949725 0.437693 H\n0.689348 0.449725 0.062307 H\n0.689348 0.050275 0.562307 H\n0.310652 0.550275 0.937693 H\n0.823603 0.166306 0.067925 Se\n0.176397 0.666306 0.432075 Se\n0.176397 0.833694 0.932075 Se\n0.823603 0.333694 0.567925 Se\n0.414719 0.291041 0.588109 O\n0.585281 0.791041 0.911891 O\n0.585281 0.708959 0.411891 O\n0.414719 0.208959 0.088109 O\n0.327491 0.029466 0.682091 O\n0.672509 0.529466 0.817909 O\n0.672509 0.970534 0.317909 O\n0.327491 0.470534 0.182091 O\n0.332970 0.073392 0.440089 O\n0.667030 0.573392 0.059911 O\n0.667030 0.926608 0.559911 O\n0.332970 0.426608 0.940089 O\n0.209495 0.247981 0.579007 O\n0.790505 0.747981 0.920993 O\n0.790505 0.752019 0.420993 O\n0.209495 0.252019 0.079007 O\n0.923124 0.303062 0.072471 O\n0.076876 0.803062 0.427529 O\n0.076876 0.696938 0.927529 O\n0.923124 0.196938 0.572471 O\n0.704157 0.261310 0.082622 O\n0.295843 0.761310 0.417378 O\n0.295843 0.738690 0.917378 O\n0.704157 0.238690 0.582622 O\n0.840019 0.029064 0.190546 O\n0.159981 0.529064 0.309454 O\n0.159981 0.970936 0.809454 O\n0.840019 0.470936 0.690546 O\n0.823947 0.060328 0.927516 O\n0.176053 0.560328 0.572484 O\n0.176053 0.939672 0.072484 O\n0.823947 0.439672 0.427516 O\n",
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"elements": [
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],
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"formula_full": "Cs8 P4 H12 Se4 O32",
"formula_reduced": "Cs2PH3SeO8",
"formula_anonymous": "ABC2D3E8",
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"updated_at": "2021-11-28T01:35:29.001000Z",
"spacegroup": 14
},
{
"id": "mp-1239267",
"created_at": "2022-09-04T14:41:36.113835Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.305060 0.000000 0.000000\n0.000000 7.331305 0.000000\n0.000000 0.000000 10.211185\nNb Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.703734 0.250000 Nb\n0.500000 0.296266 0.750000 Nb\n0.000000 0.743531 0.250000 Cr\n0.736685 0.500000 0.500000 Cr\n0.263315 0.500000 0.000000 Cr\n0.745578 0.000000 0.500000 Cr\n0.000000 0.256469 0.750000 Cr\n0.254422 0.000000 0.000000 Cr\n0.768911 0.778120 0.883775 Ag\n0.231089 0.221880 0.383775 Ag\n0.768911 0.221880 0.116225 Ag\n0.231089 0.778120 0.616225 Ag\n0.954782 0.744945 0.483507 S\n0.760349 0.502981 0.261445 S\n0.520846 0.752826 0.488548 S\n0.239651 0.497019 0.761445 S\n0.520846 0.247174 0.511452 S\n0.750292 0.042372 0.736749 S\n0.954782 0.255055 0.516493 S\n0.760349 0.497019 0.738555 S\n0.479154 0.247174 0.988548 S\n0.249708 0.042372 0.763251 S\n0.045218 0.255055 0.983507 S\n0.750292 0.957628 0.263251 S\n0.045218 0.744945 0.016493 S\n0.239651 0.502981 0.238555 S\n0.479154 0.752826 0.011452 S\n0.249708 0.957628 0.236749 S\n",
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"elements": [
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"Cr",
"Ag",
"S"
],
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"volume_molar": 11.761808130919032,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
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{
"id": "mp-605347",
"created_at": "2022-09-04T14:41:36.387817Z",
"structure_string": "Hg4 Te4 H16 O24\n1.0\n6.175058 0.000000 0.000000\n0.000000 8.435562 0.000000\n0.000000 0.000000 11.023827\nHg Te H O\n4 4 16 24\ndirect\n0.359238 0.091825 0.026195 Hg\n0.140762 0.091825 0.526195 Hg\n0.859238 0.591825 0.473805 Hg\n0.640762 0.591825 0.973805 Hg\n0.854298 0.087627 0.142644 Te\n0.145702 0.587627 0.857356 Te\n0.645702 0.087627 0.642644 Te\n0.354298 0.587627 0.357356 Te\n0.012889 0.865005 0.916098 H\n0.987111 0.365005 0.083902 H\n0.657150 0.607976 0.217916 H\n0.865948 0.865933 0.717398 H\n0.134052 0.365933 0.282602 H\n0.365948 0.365933 0.782602 H\n0.792932 0.154963 0.845459 H\n0.512889 0.365005 0.583902 H\n0.707068 0.154963 0.345459 H\n0.157150 0.107976 0.282084 H\n0.292932 0.654963 0.654541 H\n0.842850 0.607976 0.717916 H\n0.487111 0.865005 0.416098 H\n0.342850 0.107976 0.782084 H\n0.207068 0.654963 0.154541 H\n0.634052 0.865933 0.217398 H\n0.210135 0.379926 0.361855 O\n0.549557 0.506541 0.482432 O\n0.475752 0.287205 0.649913 O\n0.641615 0.154213 0.263532 O\n0.053686 0.020107 0.273947 O\n0.789865 0.879926 0.638145 O\n0.858385 0.154213 0.763532 O\n0.141615 0.654213 0.236468 O\n0.975752 0.787205 0.850087 O\n0.950443 0.506541 0.982432 O\n0.358385 0.654213 0.736468 O\n0.170712 0.674242 0.483618 O\n0.710135 0.879926 0.138145 O\n0.049557 0.006541 0.017568 O\n0.670712 0.174242 0.016382 O\n0.446314 0.020107 0.773947 O\n0.450443 0.006541 0.517568 O\n0.024248 0.287205 0.149913 O\n0.829288 0.174242 0.516382 O\n0.289865 0.379926 0.861855 O\n0.946314 0.520107 0.726053 O\n0.524248 0.787205 0.350087 O\n0.553686 0.520107 0.226053 O\n0.329288 0.674242 0.983618 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Hg-O-Te",
"density": 4.9532097352739415,
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"volume": 574.2320811846203,
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"formula_full": "Hg4 Te4 H16 O24",
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"energy": -243.90652123,
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"spacegroup": 33
},
{
"id": "mp-1080628",
"created_at": "2022-09-04T14:41:36.478549Z",
"structure_string": "Ce28 Se56\n1.0\n0.000000 14.370796 0.000000\n-0.008766 0.000000 21.157543\n24.604199 0.000000 -7.055569\nCe Se\n28 56\ndirect\n0.184050 0.859700 0.110219 Ce\n0.815950 0.859700 0.110219 Ce\n0.815950 0.140300 0.889781 Ce\n0.184050 0.140300 0.889781 Ce\n0.816294 0.116670 0.218757 Ce\n0.183706 0.116670 0.218757 Ce\n0.183706 0.883330 0.781243 Ce\n0.816294 0.883330 0.781243 Ce\n0.314700 0.095068 0.406063 Ce\n0.685300 0.095068 0.406063 Ce\n0.685300 0.904932 0.593937 Ce\n0.314700 0.904932 0.593937 Ce\n0.817100 0.863850 0.402564 Ce\n0.182900 0.863850 0.402564 Ce\n0.182900 0.136150 0.597436 Ce\n0.817100 0.136150 0.597436 Ce\n0.316481 0.708063 0.228672 Ce\n0.683519 0.708063 0.228672 Ce\n0.683519 0.291937 0.771328 Ce\n0.316481 0.291937 0.771328 Ce\n0.812651 0.488009 0.097297 Ce\n0.187349 0.488009 0.097297 Ce\n0.187349 0.511991 0.902703 Ce\n0.812651 0.511991 0.902703 Ce\n0.686019 0.753377 0.913419 Ce\n0.313981 0.753377 0.913419 Ce\n0.313981 0.246623 0.086581 Ce\n0.686019 0.246623 0.086581 Ce\n-0.000000 0.830799 0.111660 Se\n-0.000000 0.169201 0.888340 Se\n-0.000000 0.146182 0.216951 Se\n-0.000000 0.853818 0.783049 Se\n0.500000 0.121881 0.413222 Se\n0.500000 0.878119 0.586778 Se\n-0.000000 0.897036 0.404865 Se\n-0.000000 0.102964 0.595135 Se\n0.500000 0.715543 0.255419 Se\n0.500000 0.284457 0.744581 Se\n-0.000000 0.505528 0.103678 Se\n-0.000000 0.494472 0.896322 Se\n0.500000 0.739706 0.926027 Se\n0.500000 0.260294 0.073973 Se\n0.230573 0.157818 0.501185 Se\n0.769427 0.157818 0.501185 Se\n0.769427 0.842182 0.498815 Se\n0.230573 0.842182 0.498815 Se\n0.242349 0.835582 0.005561 Se\n0.757651 0.835582 0.005561 Se\n0.757651 0.164418 0.994439 Se\n0.242349 0.164418 0.994439 Se\n0.270761 0.581089 0.178728 Se\n0.729239 0.581089 0.178728 Se\n0.729239 0.418911 0.821272 Se\n0.270761 0.418911 0.821272 Se\n0.282101 0.783243 0.160266 Se\n0.717899 0.783243 0.160266 Se\n0.717899 0.216757 0.839734 Se\n0.282101 0.216757 0.839734 Se\n0.210611 0.988651 0.163210 Se\n0.789389 0.988651 0.163210 Se\n0.789389 0.011349 0.836790 Se\n0.210611 0.011349 0.836790 Se\n0.287917 0.963544 0.386700 Se\n0.712083 0.963544 0.386700 Se\n0.712083 0.036456 0.613300 Se\n0.287917 0.036456 0.613300 Se\n0.716723 0.195259 0.171410 Se\n0.283276 0.195259 0.171410 Se\n0.283276 0.804741 0.828590 Se\n0.716723 0.804741 0.828590 Se\n0.752146 0.500000 -0.000000 Se\n0.247855 0.500000 -0.000000 Se\n0.759988 0.135944 0.323369 Se\n0.240011 0.135944 0.323369 Se\n0.240011 0.864056 0.676631 Se\n0.759988 0.864056 0.676631 Se\n0.769820 0.366047 0.105945 Se\n0.230180 0.366047 0.105945 Se\n0.230180 0.633953 0.894055 Se\n0.769820 0.633953 0.894055 Se\n0.787015 0.753328 0.320239 Se\n0.212985 0.753328 0.320239 Se\n0.212985 0.246672 0.679761 Se\n0.787015 0.246672 0.679761 Se\n",
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"elements": [
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{
"id": "mp-736701",
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"structure_string": "P16 Pt4 I4 O40\n1.0\n22.055377 0.000000 0.000000\n0.000000 11.048324 0.000000\n0.000000 8.334528 14.716290\nP Pt I O\n16 4 4 40\ndirect\n0.648072 0.565108 0.495781 P\n0.851928 0.565108 0.995781 P\n0.351928 0.434892 0.504219 P\n0.148072 0.434892 0.004219 P\n0.559224 0.108911 0.575718 P\n0.940776 0.108911 0.075718 P\n0.440776 0.891089 0.424282 P\n0.059224 0.891089 0.924282 P\n0.403043 0.257812 0.690399 P\n0.096957 0.257812 0.190399 P\n0.596957 0.742188 0.309601 P\n0.903043 0.742188 0.809601 P\n0.508107 0.688550 0.593117 P\n0.991893 0.688550 0.093117 P\n0.491893 0.311450 0.406883 P\n0.008107 0.311450 0.906883 P\n0.539160 0.516780 0.550635 Pt\n0.960840 0.516780 0.050635 Pt\n0.460840 0.483220 0.449365 Pt\n0.039160 0.483220 0.949365 Pt\n0.564928 0.305685 0.698334 I\n0.935072 0.305685 0.198334 I\n0.435072 0.694315 0.301666 I\n0.064928 0.694315 0.801666 I\n0.619859 0.711826 0.408388 O\n0.880141 0.711826 0.908388 O\n0.380141 0.288174 0.591612 O\n0.119859 0.288174 0.091612 O\n0.674611 0.601858 0.560905 O\n0.825389 0.601858 0.060905 O\n0.325389 0.398142 0.439095 O\n0.174611 0.398142 0.939095 O\n0.659520 0.452752 0.474895 O\n0.840480 0.452752 0.974895 O\n0.340480 0.547248 0.525105 O\n0.159520 0.547248 0.025105 O\n0.617641 0.161560 0.530853 O\n0.882359 0.161560 0.030853 O\n0.382359 0.838440 0.469147 O\n0.117641 0.838440 0.969147 O\n0.539701 0.999108 0.665424 O\n0.960299 0.999108 0.165424 O\n0.460299 0.000892 0.334576 O\n0.039701 0.000892 0.834576 O\n0.436838 0.125947 0.735083 O\n0.063162 0.125947 0.235083 O\n0.563162 0.874053 0.264917 O\n0.936838 0.874053 0.764917 O\n0.389353 0.364971 0.714444 O\n0.110647 0.364971 0.214444 O\n0.610647 0.635029 0.285556 O\n0.889353 0.635029 0.785556 O\n0.500118 0.814191 0.485336 O\n0.999882 0.814191 0.985336 O\n0.499882 0.185809 0.514664 O\n0.000118 0.185809 0.014664 O\n0.451618 0.641807 0.645314 O\n0.048382 0.641807 0.145314 O\n0.548382 0.358193 0.354686 O\n0.951618 0.358193 0.854686 O\n0.571587 0.699341 0.619231 O\n0.928413 0.699341 0.119231 O\n0.428413 0.300659 0.380769 O\n0.071587 0.300659 0.880769 O\n",
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{
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"structure_string": "Na4 Ir1 O4\n1.0\n-3.606997 3.606997 2.383288\n3.606997 -3.606997 2.383288\n3.606997 3.606997 -2.383288\nNa Ir O\n4 1 4\ndirect\n0.802683 0.407420 0.210103 Na\n0.592580 0.802683 0.395263 Na\n0.197317 0.592580 0.789897 Na\n0.407420 0.197317 0.604737 Na\n0.000000 0.000000 0.000000 Ir\n0.255904 0.916451 0.172355 O\n0.744096 0.083549 0.827645 O\n0.916451 0.744096 0.660548 O\n0.083549 0.255904 0.339452 O\n",
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{
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