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{
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{
"id": "mp-755280",
"created_at": "2022-09-04T14:40:53.435127Z",
"structure_string": "Na24 Fe4 O16\n1.0\n0.000031 -0.000051 5.413793\n7.594363 7.593942 -0.000027\n-7.593904 7.593481 -0.000116\nNa Fe O\n24 4 16\ndirect\n0.654137 0.250022 0.000002 Na\n0.654133 0.750000 0.499995 Na\n0.154127 0.250016 0.999998 Na\n0.154133 0.749993 0.500006 Na\n0.345879 0.749997 0.999999 Na\n0.345883 0.250020 0.500006 Na\n0.845878 0.750003 0.000005 Na\n0.845876 0.250027 0.499998 Na\n0.750012 0.290050 0.250002 Na\n0.750009 0.790041 0.750003 Na\n0.749997 0.500008 0.459816 Na\n0.750002 0.000013 0.959812 Na\n0.750004 0.500007 0.040197 Na\n0.750001 0.000011 0.540201 Na\n0.749986 0.709953 0.250001 Na\n0.749988 0.209965 0.750002 Na\n0.249996 0.290404 0.750001 Na\n0.249999 0.790402 0.250001 Na\n0.249995 0.500006 0.959626 Na\n0.250005 0.000009 0.459618 Na\n0.250010 0.500010 0.540349 Na\n0.249997 0.000013 0.040356 Na\n0.250000 0.709614 0.750002 Na\n0.249996 0.209622 0.250002 Na\n0.250009 0.000017 0.749992 Fe\n0.749977 0.999936 0.250010 Fe\n0.250019 0.500017 0.249983 Fe\n0.749994 0.500044 0.749991 Fe\n0.921451 0.624517 0.625475 O\n0.921456 0.124531 0.125434 O\n0.421483 0.624605 0.374544 O\n0.421489 0.124582 0.874564 O\n0.421494 0.375418 0.125450 O\n0.421504 0.875430 0.625425 O\n0.921455 0.375471 0.874556 O\n0.921476 0.875511 0.374553 O\n0.078485 0.624608 0.125445 O\n0.078488 0.124584 0.625421 O\n0.578551 0.375479 0.625464 O\n0.578541 0.875516 0.125457 O\n0.578538 0.624523 0.874545 O\n0.578540 0.124527 0.374572 O\n0.078505 0.375411 0.374552 O\n0.078502 0.875430 0.874569 O\n",
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"formula_full": "Na24 Fe4 O16",
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"energy": -209.12820589,
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"updated_at": "2021-11-28T01:35:01.541000Z",
"spacegroup": 137
},
{
"id": "mp-1021291",
"created_at": "2022-09-04T14:40:53.668530Z",
"structure_string": "Li2 Mg12 Cr2\n1.0\n5.017400 0.000000 0.000000\n0.000000 6.306076 0.000000\n0.000000 0.000000 10.719464\nLi Mg Cr\n2 12 2\ndirect\n0.500000 0.000000 0.833908 Li\n0.500000 0.500000 0.333908 Li\n0.500000 0.250837 0.583208 Mg\n0.500000 0.749163 0.583208 Mg\n0.000000 0.245646 0.413371 Mg\n0.000000 0.754354 0.413371 Mg\n0.000000 0.000000 0.668301 Mg\n0.000000 0.000000 0.171076 Mg\n0.500000 0.750837 0.083208 Mg\n0.500000 0.249163 0.083208 Mg\n0.000000 0.745646 0.913371 Mg\n0.000000 0.254354 0.913371 Mg\n0.000000 0.500000 0.168301 Mg\n0.000000 0.500000 0.671076 Mg\n0.500000 0.000000 0.333561 Cr\n0.500000 0.500000 0.833561 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cr"
],
"chemical_system": "Cr-Li-Mg",
"density": 2.0050641718463615,
"density_atomic": 0.04717468257298914,
"volume": 339.1649742474608,
"volume_molar": 12.7656200986249,
"formula_full": "Li2 Mg12 Cr2",
"formula_reduced": "LiMg6Cr",
"formula_anonymous": "ABC6",
"energy": -40.13604702,
"energy_per_atom": -2.50850293875,
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"updated_at": "2021-11-28T01:35:01.385000Z",
"spacegroup": 38
},
{
"id": "mp-1360264",
"created_at": "2022-09-04T14:40:53.682542Z",
"structure_string": "Zn3 Cr6 Fe4 O24\n1.0\n6.794283 0.000000 0.000000\n-1.538774 8.095616 0.000000\n-2.743035 -3.189942 9.030823\nZn Cr Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.273385 0.277654 0.787885 Zn\n0.726615 0.722346 0.212115 Zn\n0.776595 0.343006 0.732514 Cr\n0.223405 0.656994 0.267486 Cr\n0.901348 0.894067 0.661788 Cr\n0.406358 0.722572 0.872680 Cr\n0.098652 0.105933 0.338212 Cr\n0.593642 0.277428 0.127320 Cr\n0.382613 0.955790 0.602865 Fe\n0.617387 0.044210 0.397135 Fe\n0.044470 0.198931 0.016648 Fe\n0.955530 0.801069 0.983352 Fe\n0.890487 0.677795 0.577991 O\n0.109513 0.322205 0.422009 O\n0.297778 0.511067 0.764834 O\n0.702222 0.488933 0.235166 O\n0.775143 0.300601 0.556104 O\n0.224857 0.699399 0.443896 O\n0.661614 0.955512 0.570150 O\n0.338386 0.044488 0.429850 O\n0.641594 0.744460 0.003970 O\n0.358406 0.255540 0.996030 O\n0.457811 0.769037 0.265302 O\n0.542189 0.230963 0.734698 O\n0.149824 0.031914 0.655139 O\n0.065665 0.052789 0.147100 O\n0.934335 0.947211 0.852900 O\n0.562891 0.154898 0.233657 O\n0.437109 0.845102 0.766343 O\n0.186436 0.449581 0.188008 O\n0.813564 0.550419 0.811992 O\n0.980588 0.285563 0.831213 O\n0.019412 0.714437 0.168787 O\n0.249246 0.779480 0.963177 O\n0.750754 0.220520 0.036823 O\n0.850176 0.968086 0.344861 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O-Zn",
"density": 3.7292779196798294,
"density_atomic": 0.07448706482839618,
"volume": 496.73054086962424,
"volume_molar": 8.084814153804892,
"formula_full": "Zn3 Cr6 Fe4 O24",
"formula_reduced": "Zn3Cr6(FeO6)4",
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"energy": -275.76780955000004,
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"spacegroup": 2
},
{
"id": "mp-28602",
"created_at": "2022-09-04T14:40:53.901602Z",
"structure_string": "Na3 Cl1 O1\n1.0\n4.538281 0.000000 0.000000\n0.000000 4.538281 0.000000\n0.000000 0.000000 4.538281\nNa Cl O\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 2.1393396034503116,
"density_atomic": 0.05349286462117903,
"volume": 93.47041022028921,
"volume_molar": 11.257839344830487,
"formula_full": "Na3 Cl1 O1",
"formula_reduced": "Na3ClO",
"formula_anonymous": "ABC3",
"energy": -19.30971373,
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"updated_at": "2021-11-28T01:35:02.187000Z",
"spacegroup": 221
},
{
"id": "mp-567528",
"created_at": "2022-09-04T14:40:53.410835Z",
"structure_string": "Li17 Ag3 Sn6\n1.0\n4.036411 -6.991269 0.000000\n4.036411 6.991269 0.000000\n0.000000 0.000000 8.528988\nLi Ag Sn\n17 3 6\ndirect\n0.000000 0.298819 0.330039 Li\n0.298819 0.000000 0.330039 Li\n0.648377 0.000000 0.832291 Li\n0.000000 0.654763 0.154749 Li\n0.345237 0.345237 0.154749 Li\n0.701181 0.701181 0.330039 Li\n0.333333 0.666667 0.667322 Li\n0.000000 0.309997 0.649828 Li\n0.333333 0.666667 0.339287 Li\n0.309997 0.000000 0.649828 Li\n0.000000 0.648377 0.832291 Li\n0.666667 0.333333 0.339287 Li\n0.351623 0.351623 0.832291 Li\n0.654763 0.000000 0.154749 Li\n0.690003 0.690003 0.649828 Li\n0.666667 0.333333 0.667322 Li\n0.000000 0.000000 0.857275 Li\n0.000000 0.000000 0.505181 Ag\n0.333333 0.666667 0.001049 Ag\n0.666667 0.333333 0.001049 Ag\n0.000000 0.645500 0.495851 Sn\n0.645500 0.000000 0.495851 Sn\n0.315345 0.000000 0.990700 Sn\n0.354500 0.354500 0.495851 Sn\n0.000000 0.315345 0.990700 Sn\n0.684655 0.684655 0.990700 Sn\n",
"nsites": 26,
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"elements": [
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"Ag",
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"density": 3.98037440785932,
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"volume": 481.36985818880316,
"volume_molar": 11.149527090900815,
"formula_full": "Li17 Ag3 Sn6",
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"energy": -74.36592472,
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{
"id": "mp-707816",
"created_at": "2022-09-04T14:40:53.411364Z",
"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.732567 0.000000 0.000000\n-0.532954 7.563445 0.000000\n-2.287773 -1.642228 8.826192\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.225830 0.379142 0.906554 H\n0.774170 0.620858 0.093446 H\n0.488504 0.427307 0.770294 H\n0.511496 0.572693 0.229706 H\n0.288297 0.169892 0.910845 H\n0.711703 0.830108 0.089155 H\n0.571899 0.916916 0.726119 H\n0.428101 0.083084 0.273881 H\n0.787899 0.441824 0.624970 H\n0.212101 0.558176 0.375030 H\n0.576494 0.170942 0.742432 C\n0.423506 0.829058 0.257568 C\n0.748083 0.183109 0.618897 S\n0.251917 0.816891 0.381103 S\n0.472886 0.305011 0.801123 N\n0.527114 0.694989 0.198877 N\n0.363654 0.299059 0.921018 N\n0.636346 0.700941 0.078982 N\n0.028660 0.694688 0.752595 Cl\n0.971340 0.305312 0.247405 Cl\n0.014399 0.641767 0.896480 O\n0.985601 0.358233 0.103520 O\n0.533151 0.016998 0.793710 O\n0.466849 0.983002 0.206290 O\n0.788831 0.581896 0.623094 O\n0.211169 0.418104 0.376906 O\n0.242973 0.634984 0.708388 O\n0.757027 0.365016 0.291612 O\n",
"nsites": 28,
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"N",
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],
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"formula_full": "H10 C2 S2 N4 Cl2 O8",
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{
"id": "mp-42583",
"created_at": "2022-09-04T14:40:53.434398Z",
"structure_string": "Na8 Be1 Al4 Si7 Cl2 O24\n1.0\n8.986114 0.000000 0.000000\n0.000000 8.986114 0.000000\n0.000000 0.000000 9.036060\nNa Be Al Si Cl O\n8 1 4 7 2 24\ndirect\n0.186541 0.321460 0.066279 Na\n0.678540 0.186541 0.933721 Na\n0.321460 0.813459 0.933721 Na\n0.813459 0.678540 0.066279 Na\n0.702385 0.820324 0.560940 Na\n0.179676 0.702385 0.439060 Na\n0.820324 0.297615 0.439060 Na\n0.297615 0.179676 0.560940 Na\n0.000000 0.000000 0.500000 Be\n0.752094 0.499874 0.750336 Al\n0.500126 0.752094 0.249664 Al\n0.499874 0.247906 0.249664 Al\n0.247906 0.500126 0.750336 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.759035 0.996011 0.254814 Si\n0.240965 0.003989 0.254814 Si\n0.500000 0.500000 0.500000 Si\n0.996011 0.240965 0.745186 Si\n0.003989 0.759035 0.745186 Si\n0.500000 0.000000 0.753841 Cl\n0.000000 0.500000 0.246159 Cl\n0.355000 0.450285 0.903695 O\n0.043824 0.143712 0.898354 O\n0.854912 0.341401 0.800821 O\n0.145088 0.658599 0.800821 O\n0.645000 0.549715 0.903695 O\n0.956176 0.856288 0.898354 O\n0.549715 0.355000 0.096305 O\n0.143712 0.956176 0.101646 O\n0.856288 0.043824 0.101646 O\n0.450285 0.645000 0.096305 O\n0.658599 0.854912 0.199179 O\n0.857852 0.952923 0.395685 O\n0.549053 0.646175 0.403857 O\n0.341132 0.856902 0.290124 O\n0.658868 0.143098 0.290124 O\n0.341401 0.145088 0.199179 O\n0.142148 0.047077 0.395685 O\n0.450947 0.353825 0.403857 O\n0.047077 0.857852 0.604315 O\n0.646175 0.450947 0.596143 O\n0.952923 0.142148 0.604315 O\n0.353825 0.549053 0.596143 O\n0.143098 0.341132 0.709876 O\n0.856902 0.658868 0.709876 O\n",
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"formula_full": "Na8 Be1 Al4 Si7 Cl2 O24",
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{
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{
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{
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{
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"structure_string": "Cu4 Bi4 P8 Se24\n1.0\n6.827053 0.144907 28.211397\n3.487489 5.870867 28.211397\n0.248456 0.144908 29.024643\nCu Bi P Se\n4 4 8 24\ndirect\n0.860580 0.860580 0.860580 Cu\n0.043668 0.043668 0.043668 Cu\n0.139420 0.139420 0.139420 Cu\n0.956332 0.956332 0.956332 Cu\n0.544972 0.544972 0.544972 Bi\n0.292100 0.292100 0.292100 Bi\n0.455028 0.455028 0.455028 Bi\n0.707900 0.707900 0.707900 Bi\n0.387926 0.387926 0.387926 P\n0.777294 0.777294 0.777294 P\n0.638487 0.638487 0.638487 P\n0.612074 0.612074 0.612074 P\n0.222706 0.222706 0.222706 P\n0.196172 0.196172 0.196172 P\n0.361513 0.361513 0.361513 P\n0.803828 0.803828 0.803828 P\n0.697170 0.312335 0.055050 Se\n0.360619 0.733782 0.090953 Se\n0.570873 0.935619 0.181664 Se\n0.499079 0.800893 0.137748 Se\n0.429127 0.064381 0.818336 Se\n0.137748 0.499079 0.800893 Se\n0.302830 0.687665 0.944950 Se\n0.181664 0.570873 0.935619 Se\n0.862252 0.500921 0.199107 Se\n0.090953 0.360619 0.733782 Se\n0.733782 0.090953 0.360619 Se\n0.064381 0.818336 0.429127 Se\n0.266218 0.909047 0.639381 Se\n0.312335 0.055050 0.697170 Se\n0.055050 0.697170 0.312335 Se\n0.800893 0.137748 0.499079 Se\n0.500921 0.199107 0.862252 Se\n0.944950 0.302830 0.687665 Se\n0.818336 0.429127 0.064381 Se\n0.909047 0.639381 0.266218 Se\n0.199107 0.862252 0.500921 Se\n0.687665 0.944950 0.302830 Se\n0.639381 0.266218 0.909047 Se\n0.935619 0.181664 0.570873 Se\n",
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]
}