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{
"id": "mp-1213986",
"created_at": "2022-09-04T14:41:49.005718Z",
"structure_string": "Ce20 Ge4 Sb8\n1.0\n7.996688 0.000000 0.000000\n0.000000 9.432529 0.000000\n0.000000 0.000000 12.121539\nCe Ge Sb\n20 4 8\ndirect\n0.335166 0.750000 0.722258 Ce\n0.664834 0.250000 0.277742 Ce\n0.835166 0.250000 0.777742 Ce\n0.164834 0.750000 0.222258 Ce\n0.013765 0.750000 0.503779 Ce\n0.986235 0.250000 0.496221 Ce\n0.513765 0.250000 0.996221 Ce\n0.486235 0.750000 0.003779 Ce\n0.853595 0.750000 0.787021 Ce\n0.146405 0.250000 0.212979 Ce\n0.353595 0.250000 0.712979 Ce\n0.646405 0.750000 0.287021 Ce\n0.702362 0.550420 0.555594 Ce\n0.297638 0.449580 0.444406 Ce\n0.202362 0.449580 0.944406 Ce\n0.297638 0.050420 0.444406 Ce\n0.797638 0.550420 0.055594 Ce\n0.702362 0.949580 0.555594 Ce\n0.797638 0.949580 0.055594 Ce\n0.202362 0.050420 0.944406 Ce\n0.093697 0.750000 0.974845 Ge\n0.906303 0.250000 0.025155 Ge\n0.593697 0.250000 0.525155 Ge\n0.406303 0.750000 0.474845 Ge\n0.574268 0.506222 0.821669 Sb\n0.425732 0.493778 0.178331 Sb\n0.074268 0.493778 0.678331 Sb\n0.425732 0.006222 0.178331 Sb\n0.925732 0.506222 0.321669 Sb\n0.574268 0.993778 0.821669 Sb\n0.925732 0.993778 0.321669 Sb\n0.074268 0.006222 0.678331 Sb\n",
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{
"id": "mp-1238442",
"created_at": "2022-09-04T14:41:49.011199Z",
"structure_string": "K2 Co1 H2 S2 O10\n1.0\n4.855913 0.000000 0.000000\n-2.314920 7.253657 0.000000\n-0.863551 -2.727194 7.807116\nK Co H S O\n2 1 2 2 10\ndirect\n0.279128 0.672194 0.249338 K\n0.720872 0.327806 0.750662 K\n0.000000 0.000000 0.000000 Co\n0.476970 0.019085 0.465757 H\n0.523030 0.980915 0.534243 H\n0.610184 0.317495 0.182743 S\n0.389816 0.682505 0.817257 S\n0.247838 0.006859 0.199328 O\n0.752162 0.993141 0.800672 O\n0.862987 0.254289 0.150078 O\n0.137013 0.745711 0.849922 O\n0.293627 0.477666 0.709223 O\n0.706373 0.522334 0.290777 O\n0.390673 0.267776 0.024847 O\n0.609327 0.732224 0.975153 O\n0.432028 0.211103 0.304086 O\n0.567972 0.788897 0.695914 O\n",
"nsites": 17,
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"elements": [
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"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-K-O-S",
"density": 2.1936114175732535,
"density_atomic": 0.06182019583024253,
"volume": 274.9910408999962,
"volume_molar": 9.741380917874674,
"formula_full": "K2 Co1 H2 S2 O10",
"formula_reduced": "K2CoH2(SO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -96.55155617,
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"spacegroup": 2
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{
"id": "mp-1037922",
"created_at": "2022-09-04T14:41:49.025071Z",
"structure_string": "Mg30 Mn1 Fe1 O32\n1.0\n8.536044 0.000000 0.000000\n0.000000 8.536044 0.000000\n0.000000 0.000000 8.541814\nMg Mn Fe O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250711 0.250454 Mg\n0.000000 0.250711 0.749546 Mg\n0.000000 0.749289 0.250454 Mg\n0.000000 0.749289 0.749546 Mg\n0.500000 0.249814 0.249899 Mg\n0.500000 0.249814 0.750101 Mg\n0.500000 0.750186 0.249899 Mg\n0.500000 0.750186 0.750101 Mg\n0.250711 0.000000 0.250454 Mg\n0.250711 0.000000 0.749546 Mg\n0.249814 0.500000 0.249899 Mg\n0.249814 0.500000 0.750101 Mg\n0.749289 0.000000 0.250454 Mg\n0.749289 0.000000 0.749546 Mg\n0.750186 0.500000 0.249899 Mg\n0.750186 0.500000 0.750101 Mg\n0.250705 0.250705 0.000000 Mg\n0.250436 0.250436 0.500000 Mg\n0.250705 0.749295 0.000000 Mg\n0.250436 0.749564 0.500000 Mg\n0.749295 0.250705 0.000000 Mg\n0.749564 0.250436 0.500000 Mg\n0.749295 0.749295 0.000000 Mg\n0.749564 0.749564 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.257108 0.000000 0.000000 O\n0.253899 0.000000 0.500000 O\n0.250849 0.500000 0.000000 O\n0.250333 0.500000 0.500000 O\n0.742892 0.000000 0.000000 O\n0.746101 0.000000 0.500000 O\n0.749151 0.500000 0.000000 O\n0.749667 0.500000 0.500000 O\n0.249553 0.249553 0.250075 O\n0.249553 0.249553 0.749925 O\n0.249553 0.750447 0.250075 O\n0.249553 0.750447 0.749925 O\n0.750447 0.249553 0.250075 O\n0.750447 0.249553 0.749925 O\n0.750447 0.750447 0.250075 O\n0.750447 0.750447 0.749925 O\n0.000000 0.000000 0.250775 O\n0.000000 0.000000 0.749225 O\n0.000000 0.500000 0.250644 O\n0.000000 0.500000 0.749356 O\n0.500000 0.000000 0.250644 O\n0.500000 0.000000 0.749356 O\n0.500000 0.500000 0.250183 O\n0.500000 0.500000 0.749817 O\n0.000000 0.257108 0.000000 O\n0.000000 0.253899 0.500000 O\n0.000000 0.742892 0.000000 O\n0.000000 0.746101 0.500000 O\n0.500000 0.250849 0.000000 O\n0.500000 0.250333 0.500000 O\n0.500000 0.749151 0.000000 O\n0.500000 0.749667 0.500000 O\n",
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"O"
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"formula_full": "Mg30 Mn1 Fe1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -413.79251247,
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"updated_at": "2021-11-28T01:35:28.135000Z",
"spacegroup": 123
},
{
"id": "mp-3650",
"created_at": "2022-09-04T14:41:49.028858Z",
"structure_string": "Hf2 Cu4 Te6\n1.0\n2.040040 10.218020 0.000000\n-2.040040 10.218020 0.000000\n0.000000 1.078743 7.245438\nHf Cu Te\n2 4 6\ndirect\n0.354048 0.354048 0.054529 Hf\n0.645952 0.645952 0.945471 Hf\n0.286586 0.286586 0.425826 Cu\n0.713414 0.713414 0.574174 Cu\n0.951223 0.951223 0.149365 Cu\n0.048777 0.048777 0.850635 Cu\n0.249424 0.249424 0.785538 Te\n0.081388 0.081388 0.179906 Te\n0.416380 0.416380 0.364817 Te\n0.750576 0.750576 0.214462 Te\n0.583620 0.583620 0.635183 Te\n0.918612 0.918612 0.820094 Te\n",
"nsites": 12,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Hf-Te",
"density": 7.568477556240876,
"density_atomic": 0.039726579601152535,
"volume": 302.06476672489214,
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"formula_full": "Hf2 Cu4 Te6",
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"formula_anonymous": "AB2C3",
"energy": -63.10452461,
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{
"id": "mp-1224553",
"created_at": "2022-09-04T14:41:49.036880Z",
"structure_string": "K8 Cu9 S8 Cl2 O36\n1.0\n9.883548 0.000000 0.000000\n-2.470428 -9.865042 0.000000\n-2.471926 0.002013 -9.869184\nK Cu S Cl O\n8 9 8 2 36\ndirect\n0.927722 0.685056 0.938119 K\n0.421914 0.685033 0.937961 K\n0.116290 0.315312 0.061986 K\n0.610192 0.314625 0.061962 K\n0.452829 0.062129 0.685061 K\n0.958818 0.062011 0.685121 K\n0.579223 0.937900 0.314502 K\n0.085283 0.937768 0.315250 K\n0.775547 0.000049 0.000014 Cu\n0.468580 0.536202 0.349843 Cu\n0.969439 0.536643 0.350136 Cu\n0.525446 0.463759 0.649708 Cu\n0.025732 0.463511 0.649600 Cu\n0.293667 0.650115 0.535737 Cu\n0.793887 0.649698 0.536709 Cu\n0.700571 0.350085 0.463538 Cu\n0.201085 0.350137 0.463431 Cu\n0.786681 0.322401 0.790564 S\n0.287142 0.323948 0.790515 S\n0.230042 0.676240 0.209352 S\n0.729949 0.677375 0.209378 S\n0.391883 0.209293 0.323921 S\n0.891342 0.209264 0.322322 S\n0.625545 0.790860 0.677665 S\n0.125225 0.790660 0.676106 S\n0.553875 0.000014 0.999976 Cl\n0.997322 0.999966 0.000023 Cl\n0.404947 0.451126 0.786358 O\n0.905775 0.448615 0.788192 O\n0.286415 0.549005 0.213592 O\n0.786515 0.551097 0.211623 O\n0.511732 0.213517 0.451122 O\n0.011579 0.211635 0.448310 O\n0.681396 0.788660 0.551429 O\n0.179401 0.786431 0.548955 O\n0.821178 0.250043 0.919545 O\n0.321101 0.252928 0.919050 O\n0.235705 0.747248 0.080927 O\n0.735885 0.750009 0.080529 O\n0.361587 0.080723 0.252873 O\n0.861305 0.080255 0.249867 O\n0.696316 0.919792 0.750206 O\n0.194827 0.919232 0.747145 O\n0.624573 0.501976 0.499229 O\n0.123923 0.497462 0.501813 O\n0.373256 0.499208 0.499011 O\n0.875260 0.500869 0.501922 O\n0.767406 0.237473 0.671112 O\n0.267430 0.239041 0.670631 O\n0.312944 0.760943 0.329434 O\n0.812736 0.762318 0.328902 O\n0.432518 0.329278 0.239241 O\n0.931513 0.328887 0.237470 O\n0.648752 0.671201 0.762298 O\n0.147857 0.670643 0.760807 O\n0.650449 0.367541 0.786806 O\n0.149753 0.368743 0.785806 O\n0.572877 0.632565 0.213080 O\n0.072931 0.631392 0.214080 O\n0.256919 0.214095 0.368531 O\n0.756954 0.212912 0.367504 O\n0.466780 0.787138 0.632772 O\n0.965472 0.785943 0.631328 O\n",
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{
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"structure_string": "Rb4 Mn2 Te4\n1.0\n-3.578473 3.869359 7.415085\n3.578473 -3.869359 7.415085\n3.578473 3.869359 -7.415085\nRb Mn Te\n4 2 4\ndirect\n0.467680 0.143663 0.324017 Rb\n0.819646 0.643663 0.175983 Rb\n0.532320 0.856337 0.675983 Rb\n0.180354 0.356337 0.824017 Rb\n0.000000 0.750000 0.750000 Mn\n0.000000 0.250000 0.250000 Mn\n0.085017 0.896504 0.188514 Te\n0.914983 0.103496 0.811486 Te\n0.292010 0.603496 0.688514 Te\n0.707990 0.396504 0.311486 Te\n",
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"formula_full": "Rb4 Mn2 Te4",
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{
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"structure_string": "Sr8 In8\n1.0\n13.187982 4.254290 0.000000\n-13.187982 4.254290 0.000000\n0.000000 4.249574 5.140814\nSr In\n8 8\ndirect\n0.419832 0.528877 0.301508 Sr\n0.910526 0.504559 0.298778 Sr\n0.074523 0.464873 0.703411 Sr\n0.504559 0.910526 0.798778 Sr\n0.528877 0.419832 0.801508 Sr\n0.057347 0.962010 0.703846 Sr\n0.962010 0.057347 0.203846 Sr\n0.464873 0.074523 0.203411 Sr\n0.626852 0.948539 0.245231 In\n0.037558 0.854728 0.250011 In\n0.355200 0.033788 0.749602 In\n0.446915 0.621820 0.760442 In\n0.948539 0.626852 0.745231 In\n0.621820 0.446915 0.260442 In\n0.854728 0.037558 0.750011 In\n0.033788 0.355200 0.249602 In\n",
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{
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{
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}