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{
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{
"id": "mp-1199909",
"created_at": "2022-09-04T14:44:42.834337Z",
"structure_string": "Fe6 Sb10 I6 O18\n1.0\n8.145551 0.000000 0.000000\n3.035827 8.569981 0.000000\n0.922796 2.192983 12.166103\nFe Sb I O\n6 10 6 18\ndirect\n0.707947 0.989392 0.352683 Fe\n0.292053 0.010608 0.647317 Fe\n0.022110 0.963094 0.128633 Fe\n0.977890 0.036906 0.871367 Fe\n0.612935 0.094516 0.058677 Fe\n0.387065 0.905484 0.941323 Fe\n0.878353 0.184626 0.500992 Sb\n0.121647 0.815374 0.499008 Sb\n0.243833 0.165721 0.257188 Sb\n0.756167 0.834279 0.742812 Sb\n0.531794 0.210239 0.754397 Sb\n0.468206 0.789761 0.245603 Sb\n0.188114 0.270426 0.980213 Sb\n0.811886 0.729574 0.019787 Sb\n0.788439 0.321340 0.201755 Sb\n0.211561 0.678660 0.798245 Sb\n0.719178 0.360787 0.924550 I\n0.280822 0.639213 0.075450 I\n0.902019 0.674956 0.315753 I\n0.097981 0.325044 0.684247 I\n0.488914 0.304843 0.419762 I\n0.511086 0.695157 0.580238 I\n0.147660 0.061069 0.982563 O\n0.852340 0.938931 0.017437 O\n0.859749 0.971131 0.479850 O\n0.140251 0.028869 0.520150 O\n0.779300 0.104946 0.195879 O\n0.220700 0.895054 0.804121 O\n0.439807 0.140457 0.905429 O\n0.560193 0.859543 0.094571 O\n0.785275 0.046192 0.769745 O\n0.214725 0.953808 0.230255 O\n0.508236 0.025766 0.698000 O\n0.491764 0.974234 0.302000 O\n0.032703 0.270231 0.135159 O\n0.967297 0.729769 0.864841 O\n0.069880 0.760183 0.657854 O\n0.930120 0.239817 0.342146 O\n0.637044 0.798351 0.894615 O\n0.362956 0.201649 0.105385 O\n",
"nsites": 40,
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"I",
"O"
],
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"volume": 849.2817958703064,
"volume_molar": 12.78623629909143,
"formula_full": "Fe6 Sb10 I6 O18",
"formula_reduced": "Fe3Sb5(IO3)3",
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"updated_at": "2021-11-28T01:36:39.751000Z",
"spacegroup": 2
},
{
"id": "mp-22375",
"created_at": "2022-09-04T14:44:43.285899Z",
"structure_string": "In4 S6\n1.0\n6.275275 -3.331114 0.000000\n6.275275 3.331114 0.000000\n4.507014 0.000000 5.492014\nIn S\n4 6\ndirect\n0.354403 0.354403 0.354403 In\n0.145597 0.145597 0.145597 In\n0.645597 0.645597 0.645597 In\n0.854403 0.854403 0.854403 In\n0.250000 0.548671 0.951329 S\n0.951329 0.250000 0.548671 S\n0.548671 0.951329 0.250000 S\n0.750000 0.451329 0.048671 S\n0.451329 0.048671 0.750000 S\n0.048671 0.750000 0.451329 S\n",
"nsites": 10,
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"elements": [
"In",
"S"
],
"chemical_system": "In-S",
"density": 4.71289327183752,
"density_atomic": 0.043552802955628224,
"volume": 229.60634726972776,
"volume_molar": 13.827217426477421,
"formula_full": "In4 S6",
"formula_reduced": "In2S3",
"formula_anonymous": "A2B3",
"energy": -43.94663788,
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"updated_at": "2021-11-28T01:36:44.328000Z",
"spacegroup": 167
},
{
"id": "mp-756646",
"created_at": "2022-09-04T14:44:42.500567Z",
"structure_string": "Sr2 Lu4 O8\n1.0\n0.000000 4.818341 4.818341\n4.818341 0.000000 4.818341\n4.818341 4.818341 0.000000\nSr Lu O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.125000 0.125000 0.625000 Lu\n0.125000 0.625000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.320130 0.893290 0.893290 O\n0.356710 0.929870 0.356710 O\n0.356710 0.356710 0.356710 O\n0.893290 0.893290 0.320130 O\n0.356710 0.356710 0.929870 O\n0.893290 0.893290 0.893290 O\n0.893290 0.320130 0.893290 O\n0.929870 0.356710 0.356710 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-O-Sr",
"density": 7.4451271768392955,
"density_atomic": 0.06257566060075437,
"volume": 223.72916027723448,
"volume_molar": 9.62377496647219,
"formula_full": "Sr2 Lu4 O8",
"formula_reduced": "SrLu2O4",
"formula_anonymous": "AB2C4",
"energy": -114.59422269999996,
"energy_per_atom": -8.185301621428568,
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"updated_at": "2021-11-28T01:36:42.463000Z",
"spacegroup": 227
},
{
"id": "mp-1184537",
"created_at": "2022-09-04T14:44:42.508152Z",
"structure_string": "Dy1 Mg149\n1.0\n13.866570 -8.005872 0.000000\n0.000000 16.011743 0.000000\n0.000000 0.000000 15.641414\nDy Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Dy\n0.600072 0.200144 -0.000000 Mg\n0.799376 0.200624 -0.000000 Mg\n0.401247 0.200624 -0.000000 Mg\n0.002822 0.204872 -0.000000 Mg\n0.202050 0.204872 -0.000000 Mg\n0.000150 0.400229 -0.000000 Mg\n0.400079 0.400229 -0.000000 Mg\n0.799856 0.399928 -0.000000 Mg\n0.600072 0.399928 -0.000000 Mg\n0.201570 0.403139 -0.000000 Mg\n0.799376 0.598753 -0.000000 Mg\n0.200502 0.600251 -0.000000 Mg\n0.399749 0.600251 -0.000000 Mg\n0.000150 0.599921 -0.000000 Mg\n0.599770 0.599921 -0.000000 Mg\n0.201570 0.798430 -0.000000 Mg\n0.596861 0.798430 -0.000000 Mg\n0.002822 0.797950 -0.000000 Mg\n0.795128 0.797950 -0.000000 Mg\n0.399749 0.799498 -0.000000 Mg\n0.795128 0.997178 -0.000000 Mg\n0.202050 0.997178 -0.000000 Mg\n0.400079 0.999849 -0.000000 Mg\n0.599770 0.999850 -0.000000 Mg\n0.264036 0.132018 0.164703 Mg\n0.867982 0.132018 0.164703 Mg\n0.867982 0.735964 0.164703 Mg\n0.666666 0.333333 0.166065 Mg\n0.465664 0.133012 0.166525 Mg\n0.667347 0.133012 0.166525 Mg\n0.465664 0.332653 0.166525 Mg\n0.866988 0.332653 0.166525 Mg\n0.667347 0.534335 0.166525 Mg\n0.866988 0.534335 0.166525 Mg\n0.066740 0.533370 0.167257 Mg\n0.466629 0.533371 0.167257 Mg\n0.466629 0.933260 0.167257 Mg\n0.267133 0.534265 0.167315 Mg\n0.465734 0.732868 0.167315 Mg\n0.267133 0.732868 0.167315 Mg\n0.267518 0.335547 0.167668 Mg\n0.068028 0.335547 0.167668 Mg\n0.068028 0.732482 0.167668 Mg\n0.664454 0.732482 0.167668 Mg\n0.267518 0.931971 0.167668 Mg\n0.664454 0.931972 0.167668 Mg\n0.067973 0.135946 0.169623 Mg\n0.864054 0.932027 0.169623 Mg\n0.067973 0.932027 0.169623 Mg\n0.399674 0.199836 0.332800 Mg\n0.800164 0.199837 0.332800 Mg\n0.800164 0.600326 0.332800 Mg\n0.599967 0.199934 0.332729 Mg\n0.599967 0.400033 0.332729 Mg\n0.800066 0.400033 0.332729 Mg\n0.200594 0.000021 0.333481 Mg\n0.799427 0.000021 0.333481 Mg\n0.999978 0.200573 0.333481 Mg\n0.200594 0.200573 0.333481 Mg\n0.999978 0.799405 0.333481 Mg\n0.799427 0.799405 0.333481 Mg\n0.400453 0.000177 0.333751 Mg\n0.599725 0.000177 0.333751 Mg\n0.999822 0.400276 0.333751 Mg\n0.400453 0.400276 0.333751 Mg\n0.999822 0.599547 0.333751 Mg\n0.599725 0.599547 0.333751 Mg\n0.400104 0.599896 0.333621 Mg\n0.199792 0.599896 0.333621 Mg\n0.400104 0.800208 0.333621 Mg\n0.200190 0.400381 0.334135 Mg\n0.200190 0.799809 0.334135 Mg\n0.599619 0.799810 0.334135 Mg\n-0.000000 -0.000000 0.334771 Mg\n0.267165 0.133583 0.500000 Mg\n0.866417 0.133583 0.500000 Mg\n0.066796 0.133592 0.500000 Mg\n0.466992 0.134130 0.500000 Mg\n0.667139 0.134131 0.500000 Mg\n0.466992 0.332861 0.500000 Mg\n0.865870 0.332861 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066857 0.333576 0.500000 Mg\n0.266719 0.333576 0.500000 Mg\n0.667139 0.533008 0.500000 Mg\n0.865870 0.533008 0.500000 Mg\n0.066018 0.533009 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266769 0.533537 0.500000 Mg\n0.866417 0.732835 0.500000 Mg\n0.066857 0.733281 0.500000 Mg\n0.666424 0.733281 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066796 0.933204 0.500000 Mg\n0.866408 0.933204 0.500000 Mg\n0.266719 0.933143 0.500000 Mg\n0.666424 0.933143 0.500000 Mg\n0.466991 0.933983 0.500000 Mg\n-0.000000 -0.000000 0.665229 Mg\n0.200190 0.400381 0.665865 Mg\n0.200190 0.799809 0.665865 Mg\n0.599619 0.799810 0.665865 Mg\n0.400104 0.599896 0.666379 Mg\n0.199792 0.599896 0.666379 Mg\n0.400104 0.800208 0.666379 Mg\n0.400453 0.000177 0.666249 Mg\n0.599725 0.000177 0.666249 Mg\n0.999822 0.400276 0.666249 Mg\n0.400453 0.400276 0.666249 Mg\n0.999822 0.599547 0.666249 Mg\n0.599725 0.599547 0.666249 Mg\n0.200594 0.000021 0.666519 Mg\n0.799427 0.000021 0.666519 Mg\n0.999978 0.200573 0.666519 Mg\n0.200594 0.200573 0.666519 Mg\n0.999978 0.799405 0.666519 Mg\n0.799427 0.799405 0.666519 Mg\n0.599967 0.199934 0.667271 Mg\n0.599967 0.400033 0.667271 Mg\n0.800066 0.400033 0.667271 Mg\n0.399674 0.199836 0.667200 Mg\n0.800164 0.199837 0.667200 Mg\n0.800164 0.600326 0.667200 Mg\n0.067973 0.135946 0.830377 Mg\n0.864054 0.932027 0.830377 Mg\n0.067973 0.932027 0.830377 Mg\n0.267518 0.335547 0.832332 Mg\n0.068028 0.335547 0.832332 Mg\n0.068028 0.732482 0.832332 Mg\n0.664454 0.732482 0.832332 Mg\n0.267518 0.931971 0.832332 Mg\n0.664454 0.931972 0.832332 Mg\n0.267133 0.534265 0.832685 Mg\n0.465734 0.732868 0.832685 Mg\n0.267133 0.732868 0.832685 Mg\n0.066740 0.533370 0.832743 Mg\n0.466629 0.533371 0.832743 Mg\n0.466629 0.933260 0.832743 Mg\n0.465664 0.133012 0.833475 Mg\n0.667347 0.133012 0.833475 Mg\n0.465664 0.332653 0.833475 Mg\n0.866988 0.332653 0.833475 Mg\n0.667347 0.534335 0.833475 Mg\n0.866988 0.534335 0.833475 Mg\n0.666666 0.333333 0.833934 Mg\n0.264036 0.132018 0.835297 Mg\n0.867982 0.132018 0.835297 Mg\n0.867982 0.735964 0.835297 Mg\n",
"nsites": 150,
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"elements": [
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"Mg"
],
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"density": 1.8092985804407122,
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"volume": 3472.831165785372,
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"formula_full": "Dy1 Mg149",
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"energy": -246.89470374,
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"spacegroup": 187
},
{
"id": "mp-1229097",
"created_at": "2022-09-04T14:44:42.603409Z",
"structure_string": "Al2 Cr2 Fe2 O8\n1.0\n-0.000002 4.154561 -4.150148\n4.166744 -4.215483 -0.060877\n-4.166739 -4.215479 -0.060877\nAl Cr Fe O\n2 2 2 8\ndirect\n0.749999 0.374999 0.624996 Al\n0.250005 0.375007 0.625019 Al\n0.250017 0.875013 0.624993 Cr\n0.750003 0.375009 0.125013 Cr\n0.499984 0.758112 0.241853 Fe\n0.999978 0.991877 0.008079 Fe\n0.272213 0.145363 0.854370 O\n0.727800 0.145638 0.854647 O\n0.227781 0.604610 0.395621 O\n0.772231 0.604387 0.395398 O\n0.713434 0.581272 0.845417 O\n0.286562 0.154597 0.418714 O\n0.786584 0.168709 0.404602 O\n0.213409 0.595408 0.831276 O\n",
"nsites": 14,
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"elements": [
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"Fe",
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],
"chemical_system": "Al-Cr-Fe-O",
"density": 4.464459791699671,
"density_atomic": 0.09465798772352317,
"volume": 147.90088334532493,
"volume_molar": 6.361999557384903,
"formula_full": "Al2 Cr2 Fe2 O8",
"formula_reduced": "AlCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -118.92070655,
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"spacegroup": 74
},
{
"id": "mp-29039",
"created_at": "2022-09-04T14:44:42.720643Z",
"structure_string": "P12 Ru4 O36\n1.0\n15.562664 0.000000 0.000000\n0.000000 6.401879 0.000000\n0.000000 2.418066 8.121245\nP Ru O\n12 4 36\ndirect\n0.456193 0.848562 0.222450 P\n0.956193 0.151438 0.277550 P\n0.543807 0.151438 0.777550 P\n0.043807 0.848562 0.722450 P\n0.614090 0.591475 0.204065 P\n0.114090 0.408525 0.295935 P\n0.385910 0.408525 0.795935 P\n0.885910 0.591475 0.704065 P\n0.660007 0.210331 0.483702 P\n0.160007 0.789669 0.016298 P\n0.339993 0.789669 0.516298 P\n0.839993 0.210331 0.983702 P\n0.636175 0.119552 0.124134 Ru\n0.136175 0.880448 0.375866 Ru\n0.363825 0.880448 0.875866 Ru\n0.863825 0.119552 0.624134 Ru\n0.378542 0.817550 0.124635 O\n0.878542 0.182450 0.375365 O\n0.621458 0.182450 0.875365 O\n0.121458 0.817550 0.624635 O\n0.506286 0.057882 0.159966 O\n0.006286 0.942118 0.340034 O\n0.493714 0.942118 0.840034 O\n0.993714 0.057882 0.659966 O\n0.611230 0.445232 0.094064 O\n0.111230 0.554768 0.405936 O\n0.388770 0.554768 0.905936 O\n0.888770 0.445232 0.594064 O\n0.663436 0.800685 0.140281 O\n0.163436 0.199315 0.359719 O\n0.336564 0.199315 0.859719 O\n0.836564 0.800685 0.640281 O\n0.846598 0.464057 0.881368 O\n0.346598 0.535943 0.618632 O\n0.153402 0.535943 0.118632 O\n0.653402 0.464057 0.381368 O\n0.926349 0.174400 0.092787 O\n0.426349 0.825600 0.407213 O\n0.073651 0.825600 0.907213 O\n0.573651 0.174400 0.592787 O\n0.982755 0.638220 0.753522 O\n0.482755 0.361780 0.746478 O\n0.017245 0.361780 0.246478 O\n0.517245 0.638220 0.253522 O\n0.765039 0.185501 0.097109 O\n0.265039 0.814499 0.402891 O\n0.234961 0.814499 0.902891 O\n0.734961 0.185501 0.597109 O\n0.849776 0.064953 0.872425 O\n0.349776 0.935047 0.627575 O\n0.150224 0.935047 0.127575 O\n0.650224 0.064953 0.372425 O\n",
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"elements": [
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"volume": 809.1220095000746,
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"formula_full": "P12 Ru4 O36",
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"energy": -399.29465964,
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},
{
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