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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:11.205993Z",
"structure_string": "La2 Mg12 W2\n1.0\n5.020477 0.000000 0.000000\n0.000000 6.432658 0.000000\n0.000000 0.000000 11.360022\nLa Mg W\n2 12 2\ndirect\n0.000000 0.500000 0.304993 La\n0.000000 0.000000 0.804993 La\n0.000000 0.261703 0.074653 Mg\n0.000000 0.738297 0.074653 Mg\n0.000000 0.000000 0.334535 Mg\n0.500000 0.761391 0.427480 Mg\n0.500000 0.238609 0.427480 Mg\n0.500000 0.000000 0.169076 Mg\n0.000000 0.761703 0.574653 Mg\n0.000000 0.238297 0.574653 Mg\n0.000000 0.500000 0.834535 Mg\n0.500000 0.261391 0.927480 Mg\n0.500000 0.738609 0.927480 Mg\n0.500000 0.500000 0.669076 Mg\n0.500000 0.500000 0.187131 W\n0.500000 0.000000 0.687131 W\n",
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{
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"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.448022 2.660692 0.000000\n-1.448022 2.660692 0.000000\n0.000000 2.599539 20.045062\nLi Mn Co O\n5 2 1 8\ndirect\n0.876034 0.876034 0.883073 Li\n0.123966 0.123966 0.116927 Li\n0.373941 0.373941 0.377367 Li\n0.626059 0.626059 0.622633 Li\n0.500000 0.500000 0.000000 Li\n0.252486 0.252486 0.749487 Mn\n0.747514 0.747514 0.250513 Mn\n0.000000 0.000000 0.500000 Co\n0.583157 0.583157 0.803045 O\n0.814832 0.814832 0.063402 O\n0.083755 0.083755 0.307892 O\n0.312548 0.312548 0.556633 O\n0.185168 0.185168 0.936598 O\n0.416843 0.416843 0.196955 O\n0.687452 0.687452 0.443367 O\n0.916245 0.916245 0.692108 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:11.239667Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.095667 5.361886 -0.000060\n-0.070876 -0.041096 20.778622\n6.217059 0.014841 -0.022675\nLi Co Sb O\n8 6 10 32\ndirect\n0.662687 0.449869 0.325344 Li\n0.662593 0.949900 0.325169 Li\n0.990245 0.492091 0.980481 Li\n0.989929 0.991962 0.979833 Li\n0.000622 0.252067 0.001217 Li\n0.000730 0.752122 0.001464 Li\n0.320970 0.189305 0.641899 Li\n0.321048 0.689314 0.642077 Li\n0.825969 0.604879 0.651910 Co\n0.667518 0.860099 0.842223 Co\n0.174703 0.860099 0.842222 Co\n0.825783 0.104814 0.651519 Co\n0.667494 0.360043 0.842087 Co\n0.174619 0.360041 0.842087 Co\n0.680622 0.259838 0.361229 Sb\n0.680726 0.759886 0.361466 Sb\n0.173989 0.362660 0.347945 Sb\n0.173987 0.862740 0.347977 Sb\n0.346647 0.489123 0.693273 Sb\n0.346581 0.989205 0.693145 Sb\n0.828169 0.104793 0.161388 Sb\n0.828301 0.604915 0.161465 Sb\n0.333264 0.104791 0.161387 Sb\n0.333200 0.604912 0.161469 Sb\n0.499820 0.153739 0.999589 O\n0.499875 0.653860 0.999715 O\n0.652641 0.050343 0.305237 O\n0.652742 0.550450 0.305457 O\n0.002536 0.156309 0.005014 O\n0.002638 0.656513 0.005235 O\n0.010902 0.405820 0.021758 O\n0.010921 0.905848 0.021820 O\n0.145649 0.048205 0.291264 O\n0.145503 0.548421 0.290986 O\n0.847107 0.302645 0.694204 O\n0.847166 0.802714 0.694358 O\n0.328505 0.311034 0.656998 O\n0.328534 0.811167 0.657094 O\n0.484485 0.426039 0.968939 O\n0.484406 0.926188 0.968817 O\n0.860129 0.306854 0.188078 O\n0.860181 0.806980 0.188293 O\n0.327973 0.306853 0.188084 O\n0.328099 0.806977 0.188304 O\n0.975626 0.154753 0.470622 O\n0.975586 0.654901 0.470735 O\n0.495041 0.154751 0.470632 O\n0.495174 0.654898 0.470745 O\n0.475635 0.425130 0.512300 O\n0.475523 0.925376 0.512452 O\n0.036686 0.425129 0.512293 O\n0.036935 0.925380 0.512446 O\n0.691776 0.047682 0.851664 O\n0.692747 0.547867 0.852461 O\n0.159921 0.047683 0.851662 O\n0.159740 0.547865 0.852460 O\n",
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{
"id": "mp-26854",
"created_at": "2022-09-04T14:44:11.450313Z",
"structure_string": "Cr4 P8 O28\n1.0\n6.546937 0.000000 -2.620667\n0.000000 8.196780 0.000000\n0.006525 0.000000 8.832318\nCr P O\n4 8 28\ndirect\n0.377397 0.085532 0.612644 Cr\n0.622603 0.914468 0.387356 Cr\n0.122603 0.585532 0.887356 Cr\n0.877397 0.414468 0.112643 Cr\n0.178379 0.729779 0.247231 P\n0.424414 0.239974 0.961120 P\n0.678379 0.770221 0.747231 P\n0.924414 0.260026 0.461120 P\n0.321621 0.229779 0.252769 P\n0.075586 0.739974 0.538880 P\n0.575586 0.760026 0.038880 P\n0.821621 0.270221 0.752769 P\n0.370622 0.155722 0.104510 O\n0.564310 0.615220 0.680010 O\n0.064310 0.884780 0.180010 O\n0.307394 0.400354 0.916630 O\n0.629378 0.844278 0.895490 O\n0.392275 0.083087 0.377155 O\n0.692606 0.599646 0.083370 O\n0.362938 0.108518 0.830487 O\n0.156007 0.234300 0.527614 O\n0.607725 0.916913 0.622845 O\n0.892275 0.416913 0.877155 O\n0.910421 0.747638 0.811187 O\n0.589579 0.247638 0.688813 O\n0.870622 0.344278 0.604510 O\n0.107725 0.583087 0.122845 O\n0.935690 0.115220 0.819990 O\n0.089579 0.252362 0.188813 O\n0.637062 0.891482 0.169513 O\n0.656007 0.265700 0.027614 O\n0.343993 0.734300 0.972386 O\n0.192606 0.900354 0.583370 O\n0.862938 0.391482 0.330487 O\n0.137062 0.608518 0.669513 O\n0.435690 0.384780 0.319990 O\n0.410421 0.752362 0.311187 O\n0.807394 0.099646 0.416630 O\n0.843993 0.765700 0.472386 O\n0.129378 0.655722 0.395490 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.165312246899369,
"density_atomic": 0.0843675511307282,
"volume": 474.1159304010102,
"volume_molar": 7.137982173583116,
"formula_full": "Cr4 P8 O28",
"formula_reduced": "CrP2O7",
"formula_anonymous": "AB2C7",
"energy": -315.04622225,
"energy_per_atom": -7.8761555562500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.81422225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.446000Z",
"spacegroup": 14
},
{
"id": "mp-1532",
"created_at": "2022-09-04T14:44:11.802909Z",
"structure_string": "Np2 Ni4\n1.0\n0.000000 3.460068 3.460068\n3.460068 0.000000 3.460068\n3.460068 3.460068 0.000000\nNp Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Np\n0.000000 0.000000 0.000000 Np\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Np",
"Ni"
],
"chemical_system": "Ni-Np",
"density": 14.206030170915716,
"density_atomic": 0.0724214728310641,
"volume": 82.84835650879488,
"volume_molar": 8.31540774384375,
"formula_full": "Np2 Ni4",
"formula_reduced": "NpNi2",
"formula_anonymous": "AB2",
"energy": -48.92748804,
"energy_per_atom": -8.15458134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.92748804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.167000Z",
"spacegroup": 227
}
]
}