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{
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{
"id": "mp-680689",
"created_at": "2022-09-04T14:43:10.503694Z",
"structure_string": "Sr4 Ti8 O20\n1.0\n3.991424 -8.199063 0.000000\n3.991424 8.199063 0.000000\n0.000000 0.000000 11.555705\nSr Ti O\n4 8 20\ndirect\n0.500000 0.500000 0.387615 Sr\n0.230619 0.769381 0.395825 Sr\n0.769381 0.230619 0.395825 Sr\n0.000000 0.000000 0.363264 Sr\n0.397273 0.126899 0.246830 Ti\n0.602727 0.873101 0.246830 Ti\n0.873101 0.602727 0.246830 Ti\n0.126899 0.397273 0.246830 Ti\n0.714395 0.714395 0.068654 Ti\n0.285605 0.285605 0.068654 Ti\n0.123246 0.876754 0.042401 Ti\n0.876754 0.123246 0.042401 Ti\n0.811893 0.188107 0.933006 O\n0.715028 0.715028 0.228437 O\n0.328039 0.105810 0.399825 O\n0.365195 0.634805 0.268351 O\n0.863541 0.136459 0.221880 O\n0.357895 0.130723 0.076381 O\n0.500000 0.000000 0.267254 O\n0.130723 0.357895 0.076381 O\n0.642105 0.869277 0.076381 O\n0.894190 0.671961 0.399825 O\n0.634805 0.365195 0.268351 O\n0.000000 0.500000 0.267254 O\n0.136459 0.863541 0.221880 O\n0.188107 0.811893 0.933006 O\n0.105810 0.328039 0.399825 O\n0.284972 0.284972 0.228437 O\n0.671961 0.894190 0.399825 O\n0.500000 0.500000 0.014054 O\n0.000000 0.000000 0.015574 O\n0.869277 0.642105 0.076381 O\n",
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"volume": 756.3425438442426,
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"formula_full": "Sr4 Ti8 O20",
"formula_reduced": "SrTi2O5",
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"spacegroup": 35
},
{
"id": "mp-1079047",
"created_at": "2022-09-04T14:43:10.512653Z",
"structure_string": "Sm4 Co2 Ge4\n1.0\n2.142685 5.379232 0.000000\n-2.142685 5.379232 0.000000\n0.000000 4.986015 9.152951\nSm Co Ge\n4 2 4\ndirect\n0.187987 0.187987 0.889224 Sm\n0.812013 0.812013 0.110776 Sm\n0.005528 0.005528 0.667651 Sm\n0.994472 0.994472 0.332349 Sm\n0.274826 0.274826 0.364032 Co\n0.725174 0.725174 0.635968 Co\n0.491338 0.491338 0.874934 Ge\n0.508662 0.508662 0.125066 Ge\n0.344225 0.344225 0.566348 Ge\n0.655775 0.655775 0.433652 Ge\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-Ge-Sm",
"density": 7.947733172480956,
"density_atomic": 0.047394752789170345,
"volume": 210.9938212882712,
"volume_molar": 12.706344912882537,
"formula_full": "Sm4 Co2 Ge4",
"formula_reduced": "Sm2CoGe2",
"formula_anonymous": "AB2C2",
"energy": -58.55720572,
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"updated_at": "2021-11-28T01:36:03.837000Z",
"spacegroup": 12
},
{
"id": "mp-530395",
"created_at": "2022-09-04T14:43:10.518996Z",
"structure_string": "Al16 Fe8 O32\n1.0\n19.138121 -2.912382 0.000000\n19.138121 2.912382 0.000000\n18.694924 0.000000 5.024886\nAl Fe O\n16 8 32\ndirect\n0.377391 0.377391 0.871694 Al\n0.377391 0.871694 0.377391 Al\n0.250023 0.250023 0.250023 Al\n0.124694 0.124694 0.625481 Al\n0.871694 0.377391 0.377391 Al\n0.124694 0.625481 0.124694 Al\n0.999955 0.999955 0.999955 Al\n0.875012 0.875012 0.374793 Al\n0.625481 0.124694 0.124694 Al\n0.875012 0.374793 0.875012 Al\n0.120332 0.626712 0.626712 Al\n0.749470 0.749470 0.749470 Al\n0.626712 0.626712 0.120331 Al\n0.374793 0.875012 0.875012 Al\n0.626712 0.120332 0.626712 Al\n0.155438 0.155438 0.155438 Al\n0.844309 0.844309 0.844309 Fe\n0.500425 0.500425 0.500425 Fe\n0.594238 0.594238 0.594238 Fe\n0.343678 0.343678 0.343678 Fe\n0.093532 0.093532 0.093532 Fe\n0.905519 0.905519 0.905519 Fe\n0.656312 0.656312 0.656312 Fe\n0.406672 0.406672 0.406672 Fe\n0.679308 0.215686 0.679308 O\n0.679308 0.679308 0.215686 O\n0.559597 0.559597 0.559597 O\n0.215686 0.679308 0.679308 O\n0.418126 0.980325 0.418126 O\n0.513961 0.084695 0.084695 O\n0.187737 0.187737 0.187737 O\n0.308598 0.308598 0.308598 O\n0.418126 0.418126 0.980325 O\n0.084695 0.084695 0.513961 O\n0.084695 0.513961 0.084695 O\n0.980325 0.418126 0.418126 O\n0.168002 0.730009 0.168002 O\n0.269721 0.831831 0.831831 O\n0.941116 0.941116 0.941116 O\n0.168002 0.168002 0.730009 O\n0.058433 0.058433 0.058433 O\n0.831831 0.831831 0.269721 O\n0.730009 0.168002 0.168002 O\n0.831831 0.269721 0.831831 O\n0.916347 0.482340 0.916347 O\n0.020107 0.581539 0.581539 O\n0.691343 0.691343 0.691343 O\n0.916347 0.916347 0.482340 O\n0.808801 0.808801 0.808801 O\n0.581539 0.581539 0.020107 O\n0.482340 0.916347 0.916347 O\n0.581539 0.020107 0.581539 O\n0.808849 0.310658 0.310658 O\n0.442876 0.442876 0.442876 O\n0.310658 0.310658 0.808849 O\n0.310658 0.808849 0.310658 O\n",
"nsites": 56,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.121916590700478,
"density_atomic": 0.09997333587172985,
"volume": 560.1493589435731,
"volume_molar": 6.023746939610647,
"formula_full": "Al16 Fe8 O32",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -421.63142609,
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"updated_at": "2021-11-28T01:36:04.575000Z",
"spacegroup": 160
},
{
"id": "mp-758093",
"created_at": "2022-09-04T14:43:10.531148Z",
"structure_string": "Li4 Mn3 Co3 Sb2 O16\n1.0\n-2.940438 5.094338 -0.000303\n-0.141330 -0.082197 9.744138\n5.960144 0.045784 -0.087140\nLi Mn Co Sb O\n4 3 3 2 16\ndirect\n0.659232 0.902759 0.318383 Li\n0.004774 0.989399 0.009490 Li\n0.010300 0.488860 0.020573 Li\n0.333371 0.404309 0.666826 Li\n0.829857 0.208035 0.659764 Mn\n0.663995 0.713192 0.833905 Mn\n0.169947 0.713183 0.833911 Mn\n0.829970 0.218016 0.171109 Co\n0.340959 0.218035 0.170982 Co\n0.172312 0.715493 0.344583 Co\n0.670357 0.488551 0.340764 Sb\n0.325860 0.985348 0.651616 Sb\n0.517665 0.348335 0.035104 O\n0.664540 0.112853 0.328882 O\n0.997335 0.298504 0.994818 O\n0.006140 0.800350 0.012238 O\n0.165979 0.096905 0.331915 O\n0.843479 0.591517 0.687026 O\n0.330856 0.617696 0.661682 O\n0.476397 0.846058 0.952679 O\n0.847077 0.594948 0.184492 O\n0.337425 0.594960 0.184423 O\n0.965622 0.348506 0.478530 O\n0.512510 0.348513 0.478207 O\n0.466091 0.843412 0.492558 O\n0.026551 0.843411 0.492654 O\n0.667572 0.088325 0.831332 O\n0.164126 0.088366 0.831552 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.856533399868331,
"density_atomic": 0.09424785057403637,
"volume": 297.0890034038984,
"volume_molar": 6.389684988379983,
"formula_full": "Li4 Mn3 Co3 Sb2 O16",
"formula_reduced": "Li4Mn3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.8820359,
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"updated_at": "2021-11-28T01:35:58.336000Z",
"spacegroup": 8
},
{
"id": "mp-1198506",
"created_at": "2022-09-04T14:43:11.974579Z",
"structure_string": "Cu16 H72 C24 S12 I16\n1.0\n6.625252 -14.959728 0.000000\n6.625252 14.959728 0.000000\n0.000000 0.000000 11.100073\nCu H C S I\n16 72 24 12 16\ndirect\n0.423933 0.576067 0.882315 Cu\n0.576067 0.423933 0.117685 Cu\n0.076067 0.923933 0.382315 Cu\n0.923933 0.076067 0.617685 Cu\n0.432140 0.567860 0.140793 Cu\n0.567860 0.432140 0.859207 Cu\n0.067860 0.932140 0.640793 Cu\n0.932140 0.067860 0.359207 Cu\n0.250914 0.539964 0.163996 Cu\n0.539964 0.250914 0.836004 Cu\n0.039964 0.750914 0.663996 Cu\n0.750914 0.039964 0.336004 Cu\n0.749086 0.460036 0.836004 Cu\n0.460036 0.749086 0.163996 Cu\n0.960036 0.249086 0.336004 Cu\n0.249086 0.960036 0.663996 Cu\n0.623282 0.580517 0.624505 H\n0.580517 0.623282 0.375495 H\n0.080517 0.123282 0.124505 H\n0.123282 0.080517 0.875495 H\n0.376718 0.419483 0.375495 H\n0.419483 0.376718 0.624505 H\n0.919483 0.876718 0.875495 H\n0.876718 0.919483 0.124505 H\n0.663537 0.681559 0.734857 H\n0.681559 0.663537 0.265143 H\n0.181559 0.163537 0.234857 H\n0.163537 0.181559 0.765143 H\n0.336463 0.318441 0.265143 H\n0.318441 0.336463 0.734857 H\n0.818441 0.836463 0.765143 H\n0.836463 0.818441 0.234857 H\n0.557354 0.635256 0.628638 H\n0.635256 0.557354 0.371362 H\n0.135256 0.057354 0.128638 H\n0.057354 0.135256 0.871362 H\n0.442646 0.364744 0.371362 H\n0.364744 0.442646 0.628638 H\n0.864744 0.942646 0.871362 H\n0.942646 0.864744 0.128638 H\n0.404112 0.777101 0.656431 H\n0.777101 0.404112 0.343569 H\n0.277101 0.904112 0.156431 H\n0.904112 0.277101 0.843569 H\n0.595888 0.222899 0.343569 H\n0.222899 0.595888 0.656431 H\n0.722899 0.095888 0.843569 H\n0.095888 0.722899 0.156431 H\n0.530177 0.813848 0.701478 H\n0.813848 0.530177 0.298522 H\n0.313848 0.030177 0.201478 H\n0.030177 0.313848 0.798522 H\n0.469823 0.186152 0.298522 H\n0.186152 0.469823 0.701478 H\n0.686152 0.969823 0.798522 H\n0.969823 0.686152 0.201478 H\n0.435037 0.785875 0.814279 H\n0.785875 0.435037 0.185721 H\n0.285875 0.935037 0.314279 H\n0.935037 0.285875 0.685721 H\n0.564963 0.214125 0.185721 H\n0.214125 0.564963 0.814279 H\n0.714125 0.064963 0.685721 H\n0.064963 0.714125 0.314279 H\n0.902962 0.367650 0.181692 H\n0.367650 0.902962 0.818308 H\n0.867650 0.402962 0.681692 H\n0.402962 0.867650 0.318308 H\n0.097038 0.632350 0.818308 H\n0.632350 0.097038 0.181692 H\n0.132350 0.597038 0.318308 H\n0.597038 0.132350 0.681692 H\n0.980895 0.373734 0.062943 H\n0.373734 0.980895 0.937057 H\n0.873734 0.480895 0.562943 H\n0.480895 0.873734 0.437057 H\n0.019105 0.626266 0.937057 H\n0.626266 0.019105 0.062943 H\n0.126266 0.519105 0.437057 H\n0.519105 0.126266 0.562943 H\n0.021527 0.499461 0.118404 H\n0.499461 0.021527 0.881596 H\n0.999461 0.521527 0.618404 H\n0.521528 0.999461 0.381596 H\n0.978473 0.500539 0.881596 H\n0.500539 0.978473 0.118404 H\n0.000539 0.478473 0.381596 H\n0.478473 0.000539 0.618404 H\n0.594870 0.611587 0.681912 C\n0.611587 0.594870 0.318088 C\n0.111587 0.094870 0.181912 C\n0.094870 0.111587 0.818088 C\n0.405130 0.388413 0.318088 C\n0.388413 0.405130 0.681912 C\n0.888413 0.905130 0.818088 C\n0.905130 0.888413 0.181912 C\n0.443245 0.764530 0.724358 C\n0.764530 0.443245 0.275642 C\n0.264530 0.943245 0.224358 C\n0.943245 0.264530 0.775642 C\n0.556755 0.235470 0.275642 C\n0.235470 0.556755 0.724358 C\n0.735470 0.056755 0.775642 C\n0.056755 0.735470 0.224358 C\n0.985128 0.415968 0.142073 C\n0.415968 0.985128 0.857927 C\n0.915968 0.485128 0.642073 C\n0.485128 0.915968 0.357927 C\n0.014872 0.584032 0.857927 C\n0.584032 0.014872 0.142073 C\n0.084032 0.514872 0.357927 C\n0.514872 0.084032 0.642073 C\n0.494694 0.505306 0.788267 S\n0.505306 0.494694 0.211733 S\n0.005306 0.994694 0.288267 S\n0.994694 0.005306 0.711733 S\n0.378308 0.621692 0.718261 S\n0.621692 0.378308 0.281739 S\n0.121692 0.878308 0.218261 S\n0.878308 0.121692 0.781739 S\n0.074265 0.425735 0.250000 S\n0.425735 0.074265 0.750000 S\n0.925735 0.574265 0.750000 S\n0.574265 0.925735 0.250000 S\n0.251524 0.415954 0.011120 I\n0.415954 0.251524 0.988880 I\n0.915954 0.751524 0.511120 I\n0.751524 0.915954 0.488880 I\n0.748476 0.584046 0.988880 I\n0.584046 0.748476 0.011120 I\n0.084046 0.248476 0.488880 I\n0.248476 0.084046 0.511120 I\n0.386527 0.613473 0.352530 I\n0.613473 0.386527 0.647470 I\n0.113473 0.886527 0.852530 I\n0.886527 0.113473 0.147470 I\n0.290485 0.709515 0.061250 I\n0.709515 0.290485 0.938750 I\n0.209515 0.790485 0.561250 I\n0.790485 0.209515 0.438750 I\n",
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"elements": [
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],
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"density": 2.862390897619902,
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"volume": 2200.3001566496296,
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"formula_full": "Cu16 H72 C24 S12 I16",
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"spacegroup": 64
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{
"id": "mp-1232382",
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"structure_string": "Li4 Si4 P4 O20\n1.0\n0.000000 6.108528 0.000000\n0.000000 0.000000 7.370702\n6.640395 0.000000 0.000000\nLi Si P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.771185 0.639956 Si\n0.250000 0.728815 0.139956 Si\n0.750000 0.228815 0.360044 Si\n0.750000 0.271185 0.860044 Si\n0.750000 0.884461 0.621005 P\n0.750000 0.615539 0.121005 P\n0.250000 0.115539 0.378995 P\n0.250000 0.384461 0.878995 P\n0.750000 0.015347 0.804870 O\n0.750000 0.484653 0.304870 O\n0.250000 0.984653 0.195130 O\n0.250000 0.515347 0.695130 O\n0.550676 0.757291 0.630600 O\n0.949324 0.742709 0.130600 O\n0.050676 0.242709 0.369400 O\n0.449324 0.257291 0.869400 O\n0.449324 0.242709 0.369400 O\n0.050676 0.257291 0.869400 O\n0.949324 0.757291 0.630600 O\n0.550676 0.742709 0.130600 O\n0.750000 0.998111 0.426349 O\n0.750000 0.501889 0.926349 O\n0.250000 0.001889 0.573651 O\n0.250000 0.498111 0.073651 O\n0.250000 0.819486 0.892023 O\n0.250000 0.680514 0.392023 O\n0.750000 0.180514 0.107977 O\n0.750000 0.319486 0.607977 O\n",
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"formula_full": "Li4 Si4 P4 O20",
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},
{
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