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{
"id": "mp-768504",
"created_at": "2022-09-04T14:47:15.479938Z",
"structure_string": "Ni4 S6 O24\n1.0\n7.912282 -4.153952 0.000000\n7.912282 4.153952 0.000000\n5.731456 0.000000 6.856380\nNi S O\n4 6 24\ndirect\n0.143054 0.143054 0.143054 Ni\n0.347550 0.347550 0.347550 Ni\n0.652450 0.652450 0.652450 Ni\n0.856946 0.856946 0.856946 Ni\n0.745964 0.042979 0.458895 S\n0.957021 0.541105 0.254036 S\n0.541105 0.254036 0.957021 S\n0.458895 0.745964 0.042979 S\n0.042979 0.458895 0.745964 S\n0.254036 0.957021 0.541105 S\n0.527665 0.215712 0.149768 O\n0.215712 0.149768 0.527665 O\n0.795550 0.017666 0.604888 O\n0.871077 0.131201 0.259366 O\n0.149768 0.527665 0.215712 O\n0.740634 0.128923 0.868799 O\n0.982334 0.395112 0.204450 O\n0.537894 0.169459 0.492281 O\n0.830541 0.507719 0.462106 O\n0.395112 0.204450 0.982334 O\n0.868799 0.740634 0.128923 O\n0.507719 0.462106 0.830541 O\n0.492281 0.537894 0.169459 O\n0.131201 0.259366 0.871077 O\n0.604888 0.795550 0.017666 O\n0.169459 0.492281 0.537894 O\n0.462106 0.830541 0.507719 O\n0.017666 0.604888 0.795550 O\n0.259366 0.871077 0.131201 O\n0.850232 0.472335 0.784288 O\n0.128923 0.868799 0.740634 O\n0.204450 0.982334 0.395112 O\n0.784288 0.850232 0.472335 O\n0.472335 0.784288 0.850232 O\n",
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{
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"structure_string": "Li4 V5 Sn1 O12\n1.0\n4.523767 2.639240 0.000000\n-4.523767 2.639240 0.000000\n0.000000 0.086487 10.286088\nLi V Sn O\n4 5 1 12\ndirect\n0.364006 0.845606 0.746991 Li\n0.154394 0.635994 0.253009 Li\n0.845606 0.364006 0.746991 Li\n0.635994 0.154394 0.253009 Li\n0.157403 0.842597 0.500000 V\n0.336443 0.663557 0.000000 V\n0.663557 0.336443 0.000000 V\n0.842597 0.157403 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.335139 0.983820 0.110064 O\n0.016180 0.664861 0.889936 O\n0.494972 0.843387 0.396154 O\n0.156613 0.505028 0.603846 O\n0.824863 0.824863 0.601380 O\n0.662185 0.662185 0.101396 O\n0.337815 0.337815 0.898604 O\n0.175137 0.175137 0.398620 O\n0.843387 0.494972 0.396154 O\n0.505028 0.156613 0.603846 O\n0.983820 0.335139 0.110064 O\n0.664861 0.016180 0.889936 O\n",
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{
"id": "mp-773111",
"created_at": "2022-09-04T14:47:15.570381Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n14.213276 0.000000 0.000000\n0.000000 7.291983 0.000000\n0.000000 0.557898 12.456878\nBa La Cl\n8 4 28\ndirect\n0.535122 0.769006 0.730779 Ba\n0.142867 0.724108 0.618814 Ba\n0.779103 0.738935 0.120193 Ba\n0.378568 0.706768 0.215444 Ba\n0.878568 0.293232 0.784556 Ba\n0.279103 0.261065 0.879807 Ba\n0.642867 0.275892 0.381186 Ba\n0.035122 0.230994 0.269221 Ba\n0.847633 0.805162 0.542811 La\n0.073018 0.784802 0.034535 La\n0.573018 0.215198 0.965465 La\n0.347633 0.194838 0.457189 La\n0.698931 0.958107 0.886498 Cl\n0.428590 0.950162 0.978850 Cl\n0.506918 0.971068 0.500628 Cl\n0.155976 0.898166 0.847296 Cl\n0.241538 0.898103 0.389552 Cl\n0.768794 0.905731 0.349879 Cl\n0.922453 0.803689 0.749283 Cl\n0.003650 0.781463 0.244393 Cl\n0.334005 0.602592 0.721567 Cl\n0.589716 0.606437 0.216559 Cl\n0.699289 0.569596 0.605542 Cl\n0.704912 0.485009 0.902126 Cl\n0.961779 0.497313 0.538931 Cl\n0.440194 0.488717 0.988011 Cl\n0.940194 0.511283 0.011989 Cl\n0.461779 0.502687 0.461069 Cl\n0.204912 0.514991 0.097874 Cl\n0.199289 0.430404 0.394458 Cl\n0.089716 0.393563 0.783441 Cl\n0.834005 0.397408 0.278433 Cl\n0.503650 0.218537 0.755607 Cl\n0.422453 0.196311 0.250717 Cl\n0.268794 0.094269 0.650121 Cl\n0.741538 0.101897 0.610448 Cl\n0.655976 0.101834 0.152704 Cl\n0.006918 0.028932 0.499372 Cl\n0.928590 0.049838 0.021150 Cl\n0.198931 0.041893 0.113502 Cl\n",
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"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
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"spacegroup": 4
},
{
"id": "mp-567539",
"created_at": "2022-09-04T14:47:15.571741Z",
"structure_string": "Mg8 Ga16\n1.0\n4.139160 0.000000 0.000000\n0.000000 6.884607 0.000000\n0.000000 0.000000 16.376093\nMg Ga\n8 16\ndirect\n0.000000 0.324296 0.077192 Mg\n0.000000 0.298218 0.780014 Mg\n0.000000 0.675704 0.922808 Mg\n0.000000 0.701782 0.219986 Mg\n0.000000 0.798218 0.719986 Mg\n0.000000 0.824296 0.422808 Mg\n0.000000 0.175704 0.577192 Mg\n0.000000 0.201782 0.280014 Mg\n0.500000 0.357465 0.938147 Ga\n0.500000 0.142535 0.438147 Ga\n0.500000 0.470466 0.657759 Ga\n0.500000 0.857465 0.561853 Ga\n0.000000 0.901636 0.067174 Ga\n0.000000 0.098364 0.932826 Ga\n0.500000 0.529534 0.342241 Ga\n0.500000 0.408819 0.190310 Ga\n0.500000 0.642535 0.061853 Ga\n0.000000 0.598364 0.567174 Ga\n0.500000 0.908819 0.309690 Ga\n0.500000 0.970466 0.842241 Ga\n0.500000 0.091181 0.690310 Ga\n0.500000 0.029534 0.157759 Ga\n0.500000 0.591181 0.809690 Ga\n0.000000 0.401636 0.432826 Ga\n",
"nsites": 24,
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"elements": [
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"density": 4.661453762034262,
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"volume": 466.6611689416868,
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"formula_full": "Mg8 Ga16",
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"energy": -63.96465905,
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},
{
"id": "mp-669334",
"created_at": "2022-09-04T14:47:15.424211Z",
"structure_string": "Cd15 I30\n1.0\n2.172239 -3.762428 0.000000\n2.172239 3.762428 0.000000\n0.000000 0.000000 110.424958\nCd I\n15 30\ndirect\n0.333333 0.666667 0.216676 Cd\n0.333333 0.666667 0.816669 Cd\n0.000000 0.000000 0.483339 Cd\n0.333333 0.666667 0.016666 Cd\n0.333333 0.666667 0.350004 Cd\n0.333333 0.666667 0.616665 Cd\n0.333333 0.666667 0.883341 Cd\n0.000000 0.000000 0.683316 Cd\n0.333333 0.666667 0.550012 Cd\n0.333333 0.666667 0.416658 Cd\n0.000000 0.000000 0.083321 Cd\n0.000000 0.000000 0.283332 Cd\n0.333333 0.666667 0.149995 Cd\n0.000000 0.000000 0.949993 Cd\n0.333333 0.666667 0.749992 Cd\n0.000000 0.000000 0.734329 I\n0.666667 0.333333 0.432319 I\n0.000000 0.000000 0.201015 I\n0.333333 0.666667 0.667649 I\n0.333333 0.666667 0.267661 I\n0.666667 0.333333 0.565676 I\n0.000000 0.000000 0.867682 I\n0.666667 0.333333 0.232340 I\n0.000000 0.000000 0.534349 I\n0.666667 0.333333 0.899007 I\n0.000000 0.000000 0.601008 I\n0.666667 0.333333 0.965660 I\n0.666667 0.333333 0.698982 I\n0.000000 0.000000 0.400998 I\n0.000000 0.000000 0.801013 I\n0.666667 0.333333 0.765653 I\n0.333333 0.666667 0.067662 I\n0.333333 0.666667 0.467674 I\n0.666667 0.333333 0.098990 I\n0.666667 0.333333 0.632330 I\n0.666667 0.333333 0.298996 I\n0.000000 0.000000 0.001010 I\n0.000000 0.000000 0.134341 I\n0.666667 0.333333 0.832337 I\n0.666667 0.333333 0.365667 I\n0.666667 0.333333 0.032331 I\n0.000000 0.000000 0.334343 I\n0.666667 0.333333 0.499006 I\n0.333333 0.666667 0.934324 I\n0.666667 0.333333 0.165665 I\n",
"nsites": 45,
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"spacegroup": 156
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{
"id": "mp-753759",
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"structure_string": "V1 F4\n1.0\n2.919720 -3.952735 0.000000\n2.919720 3.952735 0.000000\n0.000000 0.000000 3.083408\nV F\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.776046 0.223954 0.000000 F\n0.213041 0.213041 0.500000 F\n0.786959 0.786959 0.500000 F\n0.223954 0.776046 0.000000 F\n",
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{
"id": "mp-758812",
"created_at": "2022-09-04T14:47:15.427162Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.379773 0.000000 0.000000\n0.000000 8.495297 0.000000\n0.000000 2.059852 12.670258\nLi Sb P O\n12 8 12 48\ndirect\n0.183362 0.705434 0.945412 Li\n0.611455 0.500000 0.750000 Li\n0.183362 0.294566 0.554588 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.816638 0.705434 0.445412 Li\n0.882634 0.000000 0.750000 Li\n0.388545 0.500000 0.250000 Li\n0.117366 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.816638 0.294566 0.054588 Li\n0.503322 0.816160 0.848007 Sb\n0.010349 0.688242 0.656078 Sb\n0.010349 0.311758 0.843922 Sb\n0.503322 0.183840 0.651993 Sb\n0.989651 0.688242 0.156078 Sb\n0.989651 0.311758 0.343922 Sb\n0.496678 0.816160 0.348007 Sb\n0.496678 0.183840 0.151993 Sb\n0.329899 0.500000 0.750000 P\n0.829970 0.674364 0.922396 P\n0.666652 0.822588 0.586655 P\n0.160528 0.000000 0.750000 P\n0.170030 0.674364 0.422396 P\n0.666652 0.177412 0.913345 P\n0.829970 0.325636 0.577604 P\n0.333348 0.822588 0.086655 P\n0.333348 0.177412 0.413345 P\n0.170030 0.325636 0.077604 P\n0.670101 0.500000 0.250000 P\n0.839472 0.000000 0.250000 P\n0.243311 0.868613 0.818952 O\n0.609850 0.008108 0.918021 O\n0.056465 0.928242 0.671095 O\n0.430621 0.568304 0.830839 O\n0.238738 0.369581 0.815350 O\n0.661951 0.677392 0.934219 O\n0.907036 0.765631 0.006025 O\n0.238738 0.630419 0.684650 O\n0.056465 0.071758 0.828905 O\n0.604223 0.260130 0.007266 O\n0.092964 0.765631 0.506025 O\n0.635706 0.713271 0.689329 O\n0.869901 0.497175 0.943190 O\n0.390150 0.008108 0.418021 O\n0.876613 0.769089 0.816266 O\n0.430621 0.431696 0.669161 O\n0.123387 0.769089 0.316266 O\n0.635706 0.286729 0.810671 O\n0.832874 0.834073 0.564362 O\n0.604223 0.739870 0.492734 O\n0.243311 0.131387 0.681048 O\n0.130099 0.497175 0.443190 O\n0.338049 0.677392 0.434219 O\n0.832874 0.165927 0.935638 O\n0.661951 0.322608 0.565781 O\n0.167126 0.834073 0.064362 O\n0.756689 0.868613 0.318952 O\n0.869901 0.502825 0.556810 O\n0.167126 0.165927 0.435638 O\n0.395777 0.260130 0.507266 O\n0.876613 0.230911 0.683734 O\n0.364294 0.713271 0.189329 O\n0.569379 0.568304 0.330839 O\n0.123387 0.230911 0.183734 O\n0.609850 0.991892 0.581979 O\n0.130099 0.502825 0.056810 O\n0.364294 0.286729 0.310671 O\n0.395777 0.739870 0.992734 O\n0.943535 0.928242 0.171095 O\n0.907036 0.234369 0.493975 O\n0.761262 0.369581 0.315350 O\n0.338049 0.322608 0.065781 O\n0.092964 0.234369 0.993975 O\n0.761262 0.630419 0.184650 O\n0.569379 0.431696 0.169161 O\n0.943535 0.071758 0.328905 O\n0.390150 0.991892 0.081979 O\n0.756689 0.131387 0.181048 O\n",
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{
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"structure_string": "Nb12 Co12 C4\n1.0\n0.000000 5.678149 5.678149\n5.678149 0.000000 5.678149\n5.678149 5.678149 0.000000\nNb Co C\n12 12 4\ndirect\n0.699341 0.300659 0.699341 Nb\n0.949341 0.550659 0.550659 Nb\n0.550659 0.949341 0.949341 Nb\n0.949341 0.550659 0.949341 Nb\n0.550659 0.550659 0.949341 Nb\n0.949341 0.949341 0.550659 Nb\n0.699341 0.699341 0.300659 Nb\n0.300659 0.699341 0.699341 Nb\n0.699341 0.300659 0.300659 Nb\n0.300659 0.300659 0.699341 Nb\n0.550659 0.949341 0.550659 Nb\n0.300659 0.699341 0.300659 Nb\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.327159 0.327159 0.327159 Co\n0.231476 0.922841 0.922841 Co\n0.922841 0.231476 0.922841 Co\n0.922841 0.922841 0.231476 Co\n0.327159 0.018524 0.327159 Co\n0.327159 0.327159 0.018524 Co\n0.018524 0.327159 0.327159 Co\n0.922841 0.922841 0.922841 Co\n0.625000 0.625000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n",
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