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{
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{
"id": "mp-772178",
"created_at": "2022-09-04T14:46:14.362520Z",
"structure_string": "Li8 Fe4 Sn4 P8 O32\n1.0\n0.001194 6.275443 -0.000557\n0.042428 -0.001104 9.718312\n11.277123 0.002914 -4.801467\nLi Fe Sn P O\n8 4 4 8 32\ndirect\n0.000120 0.999827 0.000039 Li\n0.000141 0.499865 0.999823 Li\n0.499748 0.999842 0.999967 Li\n0.500378 0.500087 0.999742 Li\n0.999840 0.500016 0.500050 Li\n0.999951 0.000024 0.500135 Li\n0.500007 0.500068 0.500157 Li\n0.500049 0.999871 0.499961 Li\n0.250066 0.121890 0.295059 Fe\n0.749763 0.878641 0.705275 Fe\n0.250138 0.620403 0.294499 Fe\n0.750060 0.379417 0.705407 Fe\n0.750175 0.353145 0.220308 Sn\n0.750359 0.853779 0.220585 Sn\n0.249671 0.647181 0.779590 Sn\n0.249885 0.146183 0.779225 Sn\n0.250057 0.234044 0.112059 P\n0.250392 0.734149 0.112132 P\n0.749662 0.765883 0.887984 P\n0.749986 0.265860 0.887736 P\n0.749960 0.672013 0.423277 P\n0.750053 0.172173 0.423470 P\n0.249898 0.327944 0.576732 P\n0.249947 0.827807 0.576563 P\n0.750234 0.378605 0.019052 O\n0.750092 0.878651 0.019193 O\n0.249836 0.621157 0.980813 O\n0.249754 0.121219 0.980839 O\n0.250360 0.398777 0.128784 O\n0.250115 0.898826 0.128655 O\n0.749837 0.601167 0.871219 O\n0.749559 0.101170 0.871049 O\n0.749905 0.328597 0.418928 O\n0.749972 0.828466 0.418908 O\n0.249885 0.671458 0.581254 O\n0.250004 0.171543 0.581194 O\n0.250015 0.327662 0.449762 O\n0.249962 0.827683 0.449770 O\n0.749920 0.672088 0.550213 O\n0.749868 0.172285 0.550297 O\n0.052499 0.190061 0.171578 O\n0.053356 0.690291 0.172060 O\n0.447465 0.189664 0.171383 O\n0.448105 0.690213 0.171456 O\n0.551897 0.810166 0.828854 O\n0.552853 0.310195 0.828333 O\n0.946941 0.810063 0.828381 O\n0.947450 0.309754 0.828225 O\n0.549135 0.577247 0.358820 O\n0.549534 0.077100 0.358879 O\n0.950802 0.577197 0.358792 O\n0.951065 0.077440 0.359121 O\n0.048898 0.422637 0.641010 O\n0.049212 0.922847 0.641130 O\n0.450464 0.422891 0.641198 O\n0.450701 0.922769 0.641074 O\n",
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"formula_full": "Li8 Fe4 Sn4 P8 O32",
"formula_reduced": "Li2FeSn(PO4)2",
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"updated_at": "2021-11-28T01:37:26.824000Z",
"spacegroup": 11
},
{
"id": "mp-1226596",
"created_at": "2022-09-04T14:46:14.366484Z",
"structure_string": "Ce1 Nd3 Si8\n1.0\n0.000000 -4.125684 0.000000\n-4.146666 0.000000 0.000000\n0.000000 0.000000 -14.327103\nCe Nd Si\n1 3 8\ndirect\n0.250000 0.000000 0.375719 Ce\n0.750000 0.500000 0.876375 Nd\n0.250000 0.500000 0.123950 Nd\n0.750000 0.000000 0.623567 Nd\n0.750000 0.500000 0.291848 Si\n0.250000 0.000000 0.791028 Si\n0.750000 0.000000 0.210255 Si\n0.250000 0.500000 0.707801 Si\n0.750000 0.500000 0.456476 Si\n0.250000 0.000000 0.958141 Si\n0.750000 0.000000 0.043756 Si\n0.250000 0.500000 0.541084 Si\n",
"nsites": 12,
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"elements": [
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"Nd",
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],
"chemical_system": "Ce-Nd-Si",
"density": 5.4030694263619345,
"density_atomic": 0.04895847102090486,
"volume": 245.1056936577145,
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"formula_full": "Ce1 Nd3 Si8",
"formula_reduced": "CeNd3Si8",
"formula_anonymous": "AB3C8",
"energy": -70.43132867,
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"updated_at": "2021-11-28T01:37:28.863000Z",
"spacegroup": 115
},
{
"id": "mp-1187500",
"created_at": "2022-09-04T14:46:14.369551Z",
"structure_string": "Tl3 Cl1\n1.0\n5.013680 0.000000 0.000000\n0.000000 5.013680 0.000000\n0.000000 0.000000 5.013680\nTl Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "Tl3 Cl1",
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"updated_at": "2021-11-28T01:37:28.660000Z",
"spacegroup": 221
},
{
"id": "mp-1195119",
"created_at": "2022-09-04T14:46:14.374726Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n21.741421 0.000000 0.000000\n0.000000 7.255330 0.000000\n0.000000 0.612223 7.361544\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.201474 0.183198 0.316925 V\n0.701474 0.816802 0.683075 V\n0.620133 0.398281 0.364957 V\n0.120133 0.601719 0.635043 V\n0.415271 0.021567 0.664099 V\n0.915271 0.978433 0.335901 V\n0.498125 0.646272 0.354304 V\n0.998125 0.353728 0.645696 V\n0.116089 0.101849 0.697484 V\n0.616089 0.898151 0.302516 V\n0.001407 0.845013 0.700667 V\n0.501407 0.154987 0.299333 V\n0.071456 0.366722 0.195702 H\n0.571456 0.633278 0.804298 H\n0.060772 0.581145 0.144878 H\n0.560772 0.418855 0.855122 H\n0.429090 0.523821 0.875388 Pb\n0.929090 0.476179 0.124612 Pb\n0.359768 0.931007 0.160710 Pb\n0.859768 0.068993 0.839290 Pb\n0.259648 0.286982 0.816935 Pb\n0.759648 0.713018 0.183065 Pb\n0.197913 0.701465 0.108317 Pb\n0.697913 0.298535 0.891683 Pb\n0.334181 0.421169 0.309720 Se\n0.834181 0.578831 0.690280 Se\n0.284698 0.786550 0.669843 Se\n0.784698 0.213450 0.330157 Se\n0.558432 0.997460 0.818902 Se\n0.058432 0.002540 0.181098 Se\n0.347135 0.903703 0.551520 O\n0.847135 0.096297 0.448480 O\n0.382782 0.210319 0.738810 O\n0.882782 0.789681 0.261190 O\n0.279398 0.901741 0.864038 O\n0.779398 0.098259 0.135962 O\n0.503802 0.068436 0.647379 O\n0.003802 0.931564 0.352621 O\n0.419158 0.865930 0.853873 O\n0.919158 0.134070 0.146127 O\n0.187119 0.131905 0.579161 O\n0.687119 0.868095 0.420839 O\n0.428367 0.101696 0.396865 O\n0.928367 0.898304 0.603135 O\n0.522680 0.390790 0.370377 O\n0.022680 0.609210 0.629623 O\n0.464296 0.663130 0.554148 O\n0.964296 0.336870 0.445852 O\n0.337597 0.315925 0.109560 O\n0.837597 0.684075 0.890440 O\n0.271945 0.303031 0.427522 O\n0.771945 0.696969 0.572478 O\n0.237913 0.005480 0.230055 O\n0.737913 0.994520 0.769945 O\n0.319296 0.579256 0.743385 O\n0.819296 0.420744 0.256615 O\n0.194965 0.355507 0.148793 O\n0.694965 0.644493 0.851207 O\n0.440845 0.644475 0.193616 O\n0.940845 0.355525 0.806384 O\n0.090651 0.795923 0.153580 O\n0.590651 0.204077 0.846420 O\n0.981919 0.796125 0.914960 O\n0.481919 0.203875 0.085040 O\n0.596380 0.150832 0.318675 O\n0.096380 0.849168 0.681325 O\n0.611426 0.889376 0.678357 O\n0.111426 0.110624 0.321643 O\n0.140604 0.104729 0.908089 O\n0.640604 0.895271 0.091911 O\n0.177465 0.564108 0.793344 O\n0.677465 0.435892 0.206656 O\n0.301328 0.635113 0.245992 O\n0.801328 0.364887 0.754008 O\n0.024897 0.100551 0.707189 O\n0.524897 0.899449 0.292811 O\n0.090464 0.353233 0.639685 O\n0.590464 0.646767 0.360315 O\n0.656256 0.376551 0.562462 O\n0.156256 0.623449 0.437538 O\n0.047788 0.455129 0.115409 O\n0.547788 0.544871 0.884591 O\n",
"nsites": 82,
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"Pb",
"Se",
"O"
],
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"density_atomic": 0.0706154683386798,
"volume": 1161.2186668042575,
"volume_molar": 8.528075932481437,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
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"energy": -586.40015061,
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"updated_at": "2021-11-28T01:37:31.082000Z",
"spacegroup": 4
},
{
"id": "mp-1192955",
"created_at": "2022-09-04T14:46:14.376104Z",
"structure_string": "In12 Se14\n1.0\n0.000000 -4.124501 0.000000\n-9.392602 0.000000 1.877406\n-0.006542 0.000000 -18.242092\nIn Se\n12 14\ndirect\n0.750000 0.969309 0.274883 In\n0.250000 0.030691 0.725117 In\n0.750000 0.565806 0.122558 In\n0.250000 0.434194 0.877442 In\n0.750000 0.319927 0.187332 In\n0.250000 0.680073 0.812668 In\n0.750000 0.520169 0.602752 In\n0.250000 0.479831 0.397248 In\n0.750000 0.826180 0.468091 In\n0.250000 0.173820 0.531909 In\n0.750000 0.145883 0.953738 In\n0.250000 0.854117 0.046262 In\n0.750000 0.664860 0.994015 Se\n0.250000 0.335140 0.005985 Se\n0.750000 0.618011 0.345004 Se\n0.250000 0.381989 0.654996 Se\n0.750000 0.741667 0.727785 Se\n0.250000 0.258333 0.272215 Se\n0.750000 0.056819 0.091191 Se\n0.250000 0.943181 0.908809 Se\n0.750000 0.253377 0.822789 Se\n0.250000 0.746623 0.177211 Se\n0.750000 0.033670 0.591715 Se\n0.250000 0.966330 0.408285 Se\n0.750000 0.330837 0.467674 Se\n0.250000 0.669163 0.532326 Se\n",
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],
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{
"id": "mp-1204897",
"created_at": "2022-09-04T14:46:14.382959Z",
"structure_string": "Fe4 N12 Cl20\n1.0\n7.107576 0.000000 0.000000\n0.000000 8.194122 0.000000\n0.000000 0.000000 15.666757\nFe N Cl\n4 12 20\ndirect\n0.866905 0.750000 0.427439 Fe\n0.633095 0.750000 0.927439 Fe\n0.133095 0.250000 0.572561 Fe\n0.366905 0.250000 0.072561 Fe\n0.986436 0.750000 0.507688 N\n0.513564 0.750000 0.007688 N\n0.013564 0.250000 0.492312 N\n0.486436 0.250000 0.992312 N\n0.784916 0.921007 0.164303 N\n0.715084 0.578993 0.664303 N\n0.215084 0.421007 0.835697 N\n0.284916 0.078993 0.335697 N\n0.215084 0.078993 0.835697 N\n0.284916 0.421007 0.335697 N\n0.784916 0.578993 0.164303 N\n0.715084 0.921007 0.664303 N\n0.718145 0.750000 0.182622 Cl\n0.781855 0.750000 0.682622 Cl\n0.281855 0.250000 0.817378 Cl\n0.218145 0.250000 0.317378 Cl\n0.809654 0.491356 0.395297 Cl\n0.690346 0.008644 0.895297 Cl\n0.190346 0.991356 0.604703 Cl\n0.309654 0.508644 0.104703 Cl\n0.190346 0.508644 0.604703 Cl\n0.309654 0.991356 0.104703 Cl\n0.809654 0.008644 0.395297 Cl\n0.690346 0.491356 0.895297 Cl\n0.581991 0.750000 0.479527 Cl\n0.918009 0.750000 0.979527 Cl\n0.418009 0.250000 0.520473 Cl\n0.081991 0.250000 0.020473 Cl\n0.075293 0.750000 0.326437 Cl\n0.424707 0.750000 0.826437 Cl\n0.924707 0.250000 0.673563 Cl\n0.575293 0.250000 0.173563 Cl\n",
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"formula_full": "Fe4 N12 Cl20",
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{
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"structure_string": "Nb4 Sb4 O16\n1.0\n5.078465 0.000000 0.000000\n0.000000 5.691681 0.000000\n0.000000 0.000000 11.994385\nNb Sb O\n4 4 16\ndirect\n0.750000 0.134865 0.250000 Nb\n0.750000 0.365135 0.750000 Nb\n0.250000 0.865135 0.750000 Nb\n0.250000 0.634865 0.250000 Nb\n0.810419 0.750000 0.000000 Sb\n0.689581 0.750000 0.500000 Sb\n0.189581 0.250000 0.000000 Sb\n0.310419 0.250000 0.500000 Sb\n0.508058 0.842681 0.198538 O\n0.508058 0.657319 0.801462 O\n0.991942 0.842681 0.301462 O\n0.991942 0.657319 0.698538 O\n0.491942 0.157319 0.801462 O\n0.491942 0.342681 0.198538 O\n0.008058 0.157319 0.698538 O\n0.008058 0.342681 0.301462 O\n0.084095 0.576567 0.094623 O\n0.084095 0.923433 0.905377 O\n0.415905 0.576567 0.405377 O\n0.415905 0.923433 0.594623 O\n0.915905 0.423433 0.905377 O\n0.915905 0.076567 0.094623 O\n0.584095 0.423433 0.594623 O\n0.584095 0.076567 0.405377 O\n",
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{
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