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{
"id": "mp-1224857",
"created_at": "2022-09-04T14:43:55.454230Z",
"structure_string": "K2 Ca4 Si16 O48\n1.0\n23.360969 0.000000 0.000000\n0.000000 6.646443 0.000000\n0.000000 0.009161 7.129250\nK Ca Si O\n2 4 16 48\ndirect\n0.250000 0.576545 0.001534 K\n0.750000 0.423455 0.998466 K\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.316899 0.454200 0.499689 Si\n0.683101 0.545800 0.500311 Si\n0.183101 0.454200 0.499689 Si\n0.816899 0.545800 0.500311 Si\n0.383213 0.711128 0.780886 Si\n0.616891 0.288042 0.781803 Si\n0.116787 0.711128 0.780886 Si\n0.883109 0.288042 0.781803 Si\n0.616787 0.288872 0.219114 Si\n0.383109 0.711958 0.218197 Si\n0.883213 0.288872 0.219114 Si\n0.116891 0.711958 0.218197 Si\n0.402091 0.066967 0.499097 Si\n0.597909 0.933033 0.500903 Si\n0.097909 0.066967 0.499097 Si\n0.902091 0.933033 0.500903 Si\n0.327431 0.590582 0.687527 O\n0.672680 0.409097 0.688435 O\n0.172569 0.590582 0.687527 O\n0.827320 0.409097 0.688435 O\n0.672569 0.409418 0.312473 O\n0.327320 0.590903 0.311565 O\n0.827431 0.409418 0.312473 O\n0.172680 0.590903 0.311565 O\n0.466802 0.158013 0.499119 O\n0.533198 0.841987 0.500881 O\n0.033198 0.158013 0.499119 O\n0.966802 0.841987 0.500881 O\n0.202700 0.178607 0.949808 O\n0.797300 0.821393 0.050192 O\n0.297300 0.178607 0.949808 O\n0.702700 0.821393 0.050192 O\n0.250000 0.382012 0.500483 O\n0.750000 0.617988 0.499517 O\n0.480877 0.063846 0.999466 O\n0.519123 0.936154 0.000534 O\n0.019123 0.063846 0.999466 O\n0.980877 0.936154 0.000534 O\n0.441154 0.585202 0.760194 O\n0.558877 0.413454 0.760147 O\n0.058846 0.585202 0.760194 O\n0.941123 0.413454 0.760147 O\n0.558846 0.414798 0.239806 O\n0.441123 0.586546 0.239853 O\n0.941154 0.414798 0.239806 O\n0.058877 0.586546 0.239853 O\n0.362261 0.743683 0.999404 O\n0.637739 0.256317 0.000596 O\n0.137739 0.743683 0.999404 O\n0.862261 0.256317 0.000596 O\n0.357883 0.258967 0.499596 O\n0.642117 0.741033 0.500404 O\n0.142117 0.258967 0.499596 O\n0.857883 0.741033 0.500404 O\n0.386931 0.934114 0.685651 O\n0.613484 0.064151 0.688247 O\n0.113069 0.934114 0.685651 O\n0.886516 0.064151 0.688247 O\n0.613069 0.065886 0.314349 O\n0.386516 0.935849 0.311753 O\n0.886931 0.065886 0.314349 O\n0.113484 0.935849 0.311753 O\n0.250000 0.081919 0.923549 O\n0.750000 0.918081 0.076451 O\n",
"nsites": 70,
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"elements": [
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],
"chemical_system": "Ca-K-O-Si",
"density": 2.183941947534758,
"density_atomic": 0.06323740762590382,
"volume": 1106.9397470260312,
"volume_molar": 9.523067099185074,
"formula_full": "K2 Ca4 Si16 O48",
"formula_reduced": "KCa2(SiO3)8",
"formula_anonymous": "AB2C8D24",
"energy": -495.9521243,
"energy_per_atom": -7.085030347142857,
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"energy_uncorrected": -495.9521243,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:22.636000Z",
"spacegroup": 11
},
{
"id": "mp-1174240",
"created_at": "2022-09-04T14:44:02.188136Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.453005 10.667864 0.000000\n-1.453005 10.667864 0.000000\n0.000000 0.772966 5.886642\nLi Mn Co O\n6 2 2 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.805213 0.805213 0.593635 Li\n0.590932 0.590932 0.218135 Li\n0.409068 0.409068 0.781865 Li\n0.194787 0.194787 0.406365 Li\n0.000000 0.000000 0.500000 Li\n0.198728 0.198728 0.898456 Mn\n0.801272 0.801272 0.101544 Mn\n0.588662 0.588662 0.691155 Co\n0.411338 0.411338 0.308845 Co\n0.896565 0.896565 0.536321 O\n0.705201 0.705201 0.120756 O\n0.504909 0.504909 0.754137 O\n0.295960 0.295960 0.318167 O\n0.110872 0.110872 0.933287 O\n0.103435 0.103435 0.463679 O\n0.889128 0.889128 0.066713 O\n0.704040 0.704040 0.681833 O\n0.495091 0.495091 0.245863 O\n0.294799 0.294799 0.879244 O\n",
"nsites": 20,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9070702313803602,
"density_atomic": 0.10959425685328099,
"volume": 182.49131454739407,
"volume_molar": 5.4949419184092125,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.45849791,
"energy_per_atom": -6.5729248955,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:32.862000Z",
"spacegroup": 12
},
{
"id": "mp-1111776",
"created_at": "2022-09-04T14:43:55.465515Z",
"structure_string": "Cs1 Rb2 Sc1 Br6\n1.0\n0.000000 6.048771 6.048771\n6.048771 0.000000 6.048771\n6.048771 6.048771 0.000000\nCs Rb Sc Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.780213 0.219787 0.219787 Br\n0.219787 0.219787 0.780213 Br\n0.219787 0.780213 0.780213 Br\n0.219787 0.780213 0.219787 Br\n0.780213 0.219787 0.780213 Br\n0.780213 0.780213 0.219787 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"Sc",
"Br"
],
"chemical_system": "Br-Cs-Rb-Sc",
"density": 3.1071619667270984,
"density_atomic": 0.022592722896198847,
"volume": 442.6203979902957,
"volume_molar": 26.65522339944782,
"formula_full": "Cs1 Rb2 Sc1 Br6",
"formula_reduced": "CsRb2ScBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.38441488,
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"updated_at": "2021-11-28T01:36:30.066000Z",
"spacegroup": 225
},
{
"id": "mp-1223847",
"created_at": "2022-09-04T14:43:55.188983Z",
"structure_string": "K2 Pd1 Br1 Cl3\n1.0\n5.134305 -5.161107 0.000000\n5.134305 5.161107 0.000000\n0.000000 0.000000 4.262366\nK Pd Br Cl\n2 1 1 3\ndirect\n0.993245 0.506458 0.500000 K\n0.506458 0.993245 0.500000 K\n0.997952 0.997952 0.000000 Pd\n0.236698 0.236698 0.000000 Br\n0.769214 0.769214 0.000000 Cl\n0.224386 0.772047 0.000000 Cl\n0.772047 0.224386 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-K-Pd",
"density": 2.7263197002594066,
"density_atomic": 0.03098794513954899,
"volume": 225.89429432886496,
"volume_molar": 19.43381767613278,
"formula_full": "K2 Pd1 Br1 Cl3",
"formula_reduced": "K2PdBrCl3",
"formula_anonymous": "ABC2D3",
"energy": -26.23518044,
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"updated_at": "2021-11-28T01:36:22.081000Z",
"spacegroup": 38
},
{
"id": "mp-545469",
"created_at": "2022-09-04T14:43:52.341531Z",
"structure_string": "K4 V4 S8 O32\n1.0\n2.547830 -4.172996 0.000869\n8.982919 8.347795 4.534549\n-4.682748 0.004926 10.059386\nK V S O\n4 4 8 32\ndirect\n0.000003 0.999994 0.000011 K\n0.500006 0.249995 0.750016 K\n0.000009 0.499996 0.500021 K\n0.500006 0.749995 0.250016 K\n0.749981 0.125003 0.374994 V\n0.249987 0.374986 0.124996 V\n0.749978 0.624976 0.875002 V\n0.249990 0.875013 0.624989 V\n0.354770 0.295699 0.414004 S\n0.854756 0.545686 0.164008 S\n0.354768 0.795703 0.914009 S\n0.854771 0.045721 0.664005 S\n0.145244 0.954322 0.335998 S\n0.645230 0.204308 0.086002 S\n0.145230 0.454286 0.836001 S\n0.645232 0.704305 0.585996 S\n0.443761 0.369881 0.517834 O\n0.943762 0.619886 0.267833 O\n0.443754 0.869872 0.017826 O\n0.943754 0.119866 0.767830 O\n0.056265 0.880108 0.232168 O\n0.556265 0.130113 0.982167 O\n0.056272 0.380128 0.732171 O\n0.556273 0.630122 0.482175 O\n0.463114 0.488546 0.863549 O\n0.963090 0.738532 0.613552 O\n0.463093 0.988532 0.363552 O\n0.963115 0.238543 0.113556 O\n0.941917 0.595909 0.051938 O\n0.441915 0.845896 0.801947 O\n0.941904 0.095892 0.551946 O\n0.441909 0.345898 0.301938 O\n0.007192 0.547580 0.804538 O\n0.507206 0.797565 0.554544 O\n0.007210 0.047560 0.304545 O\n0.507200 0.297570 0.054547 O\n0.036905 0.761481 0.886438 O\n0.536881 0.011468 0.636441 O\n0.036880 0.261471 0.386434 O\n0.536903 0.511481 0.136438 O\n0.492752 0.702427 0.945447 O\n0.992766 0.952411 0.695453 O\n0.492758 0.202421 0.445445 O\n0.992748 0.452431 0.195446 O\n0.558113 0.654109 0.698054 O\n0.058111 0.904096 0.448063 O\n0.558119 0.154106 0.198063 O\n0.058124 0.404113 0.948055 O\n",
"nsites": 48,
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"elements": [
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"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.7576908398068944,
"density_atomic": 0.0706276217771254,
"volume": 679.6207884709784,
"volume_molar": 8.526608440821702,
"formula_full": "K4 V4 S8 O32",
"formula_reduced": "KV(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.05988478,
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"updated_at": "2021-11-28T01:36:21.897000Z",
"spacegroup": 148
},
{
"id": "mp-1207161",
"created_at": "2022-09-04T14:43:55.435086Z",
"structure_string": "Ba2 La1 Pu1 O6\n1.0\n-4.490585 -4.490585 0.000000\n-4.490585 0.000000 -4.490585\n0.000000 -4.490585 -4.490585\nBa La Pu O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pu\n0.762352 0.762352 0.237648 O\n0.237648 0.237648 0.762352 O\n0.762352 0.237648 0.762352 O\n0.237648 0.762352 0.237648 O\n0.237648 0.762352 0.762352 O\n0.762352 0.237648 0.237648 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 181.10846917094196,
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"formula_full": "Ba2 La1 Pu1 O6",
"formula_reduced": "Ba2LaPuO6",
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"spacegroup": 225
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{
"id": "mp-1233391",
"created_at": "2022-09-04T14:44:01.537256Z",
"structure_string": "Mg1 Cr4 P4 O16\n1.0\n9.141464 -0.033655 -2.859845\n0.880504 5.554827 -1.079581\n-0.242427 0.083987 6.532781\nMg Cr P O\n1 4 4 16\ndirect\n0.312362 0.004510 0.124151 Mg\n0.044635 0.282362 0.325136 Cr\n0.312362 0.872780 0.579452 Cr\n0.689547 0.124731 0.413042 Cr\n0.931269 0.696249 0.675837 Cr\n0.053164 0.168825 0.795935 P\n0.425309 0.299090 0.645391 P\n0.574188 0.699764 0.336896 P\n0.950471 0.814607 0.210898 P\n0.060499 0.359508 0.661775 O\n0.180673 0.948674 0.782645 O\n0.103812 0.249923 0.044283 O\n0.111608 0.895757 0.304476 O\n0.310224 0.178869 0.430859 O\n0.435062 0.115384 0.801692 O\n0.358078 0.557801 0.710221 O\n0.413888 0.715403 0.357652 O\n0.573126 0.297976 0.602873 O\n0.635080 0.442860 0.265971 O\n0.541381 0.903651 0.181486 O\n0.691529 0.817878 0.538324 O\n0.896646 0.091512 0.702885 O\n0.919984 0.703710 0.976159 O\n0.840864 0.044417 0.248192 O\n0.946737 0.630426 0.356686 O\n",
"nsites": 25,
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"density": 3.0927895979868922,
"density_atomic": 0.0760616610083977,
"volume": 328.68070021820637,
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"formula_full": "Mg1 Cr4 P4 O16",
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{
"id": "mp-1386257",
"created_at": "2022-09-04T14:44:00.381886Z",
"structure_string": "Ca2 Sn1 W1 O6\n1.0\n5.648349 0.000000 0.000000\n-2.791023 4.931673 0.000000\n-0.015362 -3.234434 4.699793\nCa Sn W O\n2 1 1 6\ndirect\n0.776075 0.244971 0.297542 Ca\n0.277561 0.740990 0.803581 Ca\n0.506219 0.515814 0.488997 Sn\n0.005144 0.016741 0.985936 W\n0.651233 0.784690 0.707626 O\n0.357872 0.297836 0.211544 O\n0.156492 0.676136 0.208544 O\n0.746368 0.865865 0.218002 O\n0.228947 0.172302 0.710481 O\n0.852349 0.362903 0.722074 O\n",
"nsites": 10,
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"density_atomic": 0.07638454119472932,
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"formula_full": "Ca2 Sn1 W1 O6",
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{
"id": "mp-1044185",
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"structure_string": "Ca2 Co4 P4 O20\n1.0\n0.000000 5.820304 7.990179\n3.627753 0.000000 7.990179\n3.627753 5.820304 0.000000\nCa Co P O\n2 4 4 20\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.791915 0.791915 0.208085 P\n0.458085 0.458085 0.041915 P\n0.208085 0.208085 0.791915 P\n0.041915 0.041915 0.458085 P\n0.973220 0.327307 0.013361 O\n0.412842 0.412842 0.587158 O\n0.889856 0.081399 0.392593 O\n0.236639 0.563887 0.276780 O\n0.327307 0.973220 0.686113 O\n0.360144 0.168601 0.857407 O\n0.837158 0.837158 0.662842 O\n0.587158 0.587158 0.412842 O\n0.662842 0.662842 0.837158 O\n0.276780 0.922693 0.236639 O\n0.686113 0.013361 0.327307 O\n0.563887 0.236639 0.922693 O\n0.013361 0.686113 0.973220 O\n0.081399 0.889856 0.636152 O\n0.613848 0.857407 0.168601 O\n0.392593 0.636152 0.889856 O\n0.857407 0.613848 0.360144 O\n0.636152 0.392593 0.081399 O\n0.922693 0.276780 0.563887 O\n0.168601 0.360144 0.613848 O\n",
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"volume": 337.4192712805101,
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"formula_full": "Ca2 Co4 P4 O20",
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