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{
"id": "mp-1196918",
"created_at": "2022-09-04T14:48:09.406676Z",
"structure_string": "K8 Ta4 F28\n1.0\n5.872806 0.000000 0.000000\n0.000000 9.912888 0.000000\n0.000000 0.000000 11.888961\nK Ta F\n8 4 28\ndirect\n0.750000 0.128205 0.049186 K\n0.750000 0.628205 0.450814 K\n0.250000 0.871795 0.950814 K\n0.250000 0.371795 0.549186 K\n0.250000 0.463614 0.171659 K\n0.250000 0.963614 0.328341 K\n0.750000 0.536386 0.828341 K\n0.750000 0.036386 0.671659 K\n0.250000 0.242637 0.868434 Ta\n0.250000 0.742637 0.631566 Ta\n0.750000 0.757363 0.131566 Ta\n0.750000 0.257363 0.368434 Ta\n0.031189 0.360731 0.947008 F\n0.468811 0.860731 0.552992 F\n0.531189 0.639269 0.052992 F\n0.968811 0.139269 0.447008 F\n0.968811 0.639269 0.052992 F\n0.531189 0.139269 0.447008 F\n0.468811 0.360731 0.947008 F\n0.031189 0.860731 0.552992 F\n0.030836 0.090884 0.853156 F\n0.469164 0.590884 0.646844 F\n0.530836 0.909116 0.146844 F\n0.969164 0.409116 0.353156 F\n0.969164 0.909116 0.146844 F\n0.530836 0.409116 0.353156 F\n0.469164 0.090884 0.853156 F\n0.030836 0.590884 0.646844 F\n0.045382 0.300785 0.745829 F\n0.454618 0.800785 0.754171 F\n0.545382 0.699215 0.254171 F\n0.954618 0.199215 0.245829 F\n0.954618 0.699215 0.254171 F\n0.545382 0.199215 0.245829 F\n0.454618 0.300785 0.745829 F\n0.045382 0.800785 0.754171 F\n0.250000 0.162014 0.022506 F\n0.250000 0.662014 0.477494 F\n0.750000 0.837986 0.977494 F\n0.750000 0.337986 0.522506 F\n",
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{
"id": "mp-541686",
"created_at": "2022-09-04T14:48:09.407483Z",
"structure_string": "K12 Ga4 S12\n1.0\n12.742682 0.000000 0.000000\n0.000000 7.834119 0.000000\n0.000000 6.238700 8.083836\nK Ga S\n12 4 12\ndirect\n0.910591 0.341483 0.392549 K\n0.410591 0.658517 0.107451 K\n0.089409 0.658517 0.607451 K\n0.589409 0.341483 0.892549 K\n0.188997 0.137927 0.577243 K\n0.688997 0.862073 0.922757 K\n0.811003 0.862073 0.422757 K\n0.311003 0.137927 0.077243 K\n0.626732 0.381697 0.473540 K\n0.126732 0.618303 0.026460 K\n0.373268 0.618303 0.526460 K\n0.873268 0.381697 0.973540 K\n0.939943 0.065670 0.836078 Ga\n0.439943 0.934330 0.663922 Ga\n0.060057 0.934330 0.163922 Ga\n0.560057 0.065670 0.336078 Ga\n0.393850 0.155496 0.378379 S\n0.893850 0.844504 0.121621 S\n0.606150 0.844504 0.621621 S\n0.106150 0.155496 0.878379 S\n0.675497 0.345366 0.189528 S\n0.175497 0.654634 0.310472 S\n0.324503 0.654634 0.810472 S\n0.824503 0.345366 0.689528 S\n0.545348 0.874234 0.237353 S\n0.045348 0.125766 0.262647 S\n0.454652 0.125766 0.762647 S\n0.954652 0.874234 0.737353 S\n",
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"volume": 806.9906513186098,
"volume_molar": 17.356468908016957,
"formula_full": "K12 Ga4 S12",
"formula_reduced": "K3GaS3",
"formula_anonymous": "AB3C3",
"energy": -112.36103470000002,
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"spacegroup": 14
},
{
"id": "mp-1102988",
"created_at": "2022-09-04T14:48:09.414850Z",
"structure_string": "Cd2 S2 O8\n1.0\n2.796821 5.882556 0.000000\n-2.796821 5.882556 0.000000\n0.000000 0.602054 7.451342\nCd S O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.251478 0.251478 0.233260 S\n0.748522 0.748522 0.766740 S\n0.670363 0.670363 0.924353 O\n0.329637 0.329637 0.075647 O\n0.941621 0.941621 0.256460 O\n0.988756 0.432172 0.311722 O\n0.432172 0.988756 0.311722 O\n0.058379 0.058379 0.743540 O\n0.011244 0.567828 0.688278 O\n0.567828 0.011244 0.688278 O\n",
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"density": 2.8238064403211944,
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"volume": 245.18575509401103,
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"formula_full": "Cd2 S2 O8",
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{
"id": "mp-1220185",
"created_at": "2022-09-04T14:48:09.428451Z",
"structure_string": "Nd4 Th4 U4 S20\n1.0\n7.479189 0.000000 0.000000\n0.000000 8.032425 0.000000\n0.000000 0.000000 12.052898\nNd Th U S\n4 4 4 20\ndirect\n0.977746 0.751969 0.931074 Nd\n0.522254 0.248031 0.431074 Nd\n0.022254 0.251969 0.568926 Nd\n0.477746 0.748031 0.068926 Nd\n0.023568 0.751120 0.574505 Th\n0.476432 0.248880 0.074505 Th\n0.976432 0.251120 0.925495 Th\n0.523568 0.748880 0.425495 Th\n0.430384 0.498069 0.755300 U\n0.069616 0.501931 0.255300 U\n0.569616 0.998069 0.744700 U\n0.930384 0.001931 0.244700 U\n0.663601 0.288152 0.652624 S\n0.836399 0.711848 0.152624 S\n0.336399 0.788152 0.847376 S\n0.163601 0.211848 0.347376 S\n0.336160 0.208986 0.851770 S\n0.163840 0.791014 0.351770 S\n0.663840 0.708986 0.648230 S\n0.836160 0.291014 0.148230 S\n0.302514 0.506232 0.535099 S\n0.197486 0.493768 0.035099 S\n0.697486 0.006232 0.964901 S\n0.802514 0.993768 0.464901 S\n0.670976 0.491674 0.936540 S\n0.829024 0.508326 0.436540 S\n0.329024 0.991674 0.563460 S\n0.170976 0.008326 0.063460 S\n0.040885 0.500657 0.750364 S\n0.459115 0.499343 0.250364 S\n0.959115 0.000657 0.749636 S\n0.540885 0.999343 0.249636 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"U",
"S"
],
"chemical_system": "Nd-S-Th-U",
"density": 7.1057996534843015,
"density_atomic": 0.04419338928854848,
"volume": 724.0901979946565,
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"formula_full": "Nd4 Th4 U4 S20",
"formula_reduced": "NdThUS5",
"formula_anonymous": "ABCD5",
"energy": -244.78537227,
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"updated_at": "2021-11-28T01:38:30.280000Z",
"spacegroup": 19
},
{
"id": "mp-28428",
"created_at": "2022-09-04T14:48:09.500463Z",
"structure_string": "K12 Nb8 Se44\n1.0\n9.295741 0.000000 0.000000\n0.000000 8.122495 0.000000\n0.000000 4.511284 26.062040\nK Nb Se\n12 8 44\ndirect\n0.732753 0.741508 0.172366 K\n0.232753 0.258492 0.327634 K\n0.267247 0.258492 0.827634 K\n0.767247 0.741508 0.672366 K\n0.761567 0.201125 0.014840 K\n0.261567 0.798875 0.485160 K\n0.238433 0.798875 0.985160 K\n0.738433 0.201125 0.514840 K\n0.701366 0.246909 0.315772 K\n0.201366 0.753091 0.184228 K\n0.298634 0.753091 0.684228 K\n0.798634 0.246909 0.815772 K\n0.173121 0.214354 0.079008 Nb\n0.673121 0.785646 0.420992 Nb\n0.826879 0.785646 0.920992 Nb\n0.326879 0.214354 0.579008 Nb\n0.458218 0.327274 0.169240 Nb\n0.958218 0.672726 0.330760 Nb\n0.541782 0.672726 0.830760 Nb\n0.041782 0.327274 0.669240 Nb\n0.461417 0.493392 0.236143 Se\n0.961417 0.506608 0.263857 Se\n0.538583 0.506608 0.763857 Se\n0.038583 0.493392 0.736143 Se\n0.602774 0.484126 0.092296 Se\n0.102774 0.515874 0.407704 Se\n0.397226 0.515874 0.907703 Se\n0.897226 0.484126 0.592297 Se\n0.011245 0.981268 0.087156 Se\n0.511245 0.018732 0.412844 Se\n0.988755 0.018732 0.912844 Se\n0.488755 0.981268 0.587156 Se\n0.691326 0.143330 0.192635 Se\n0.191326 0.856670 0.307365 Se\n0.308674 0.856670 0.807365 Se\n0.808674 0.143330 0.692635 Se\n0.466701 0.023278 0.224258 Se\n0.966701 0.976722 0.275742 Se\n0.533299 0.976722 0.775742 Se\n0.033299 0.023278 0.724258 Se\n0.034267 0.434959 0.121865 Se\n0.534267 0.565041 0.378135 Se\n0.965733 0.565041 0.878135 Se\n0.465733 0.434959 0.621865 Se\n0.376727 0.167481 0.015354 Se\n0.876727 0.832519 0.484646 Se\n0.623273 0.832519 0.984646 Se\n0.123273 0.167481 0.515354 Se\n0.091664 0.401223 0.991629 Se\n0.591664 0.598777 0.508371 Se\n0.908336 0.598777 0.008371 Se\n0.408336 0.401223 0.491629 Se\n0.345775 0.519734 0.091143 Se\n0.845775 0.480266 0.408857 Se\n0.654225 0.480266 0.908857 Se\n0.154225 0.519734 0.591143 Se\n0.176536 0.237864 0.178980 Se\n0.676536 0.762136 0.321020 Se\n0.823464 0.762136 0.821020 Se\n0.323464 0.237864 0.678980 Se\n0.417781 0.060854 0.104899 Se\n0.917781 0.939146 0.395101 Se\n0.582219 0.939146 0.895101 Se\n0.082219 0.060854 0.604899 Se\n",
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"formula_full": "K12 Nb8 Se44",
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"spacegroup": 14
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{
"id": "mp-1186435",
"created_at": "2022-09-04T14:48:09.522322Z",
"structure_string": "Pm2 Al1 Ga1\n1.0\n0.000000 3.692397 3.692397\n3.692397 0.000000 3.692397\n3.692397 3.692397 0.000000\nPm Al Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n",
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"updated_at": "2021-11-28T01:38:28.995000Z",
"spacegroup": 225
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{
"id": "mp-23472",
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"structure_string": "Re1 Ag2 Cl6\n1.0\n6.326104 -3.368188 0.000000\n6.326104 3.368188 0.000000\n4.532789 0.000000 5.551405\nRe Ag Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.765706 0.765706 0.765706 Ag\n0.234294 0.234294 0.234294 Ag\n0.392461 0.152407 0.725191 Cl\n0.152407 0.725191 0.392461 Cl\n0.725191 0.392461 0.152407 Cl\n0.274809 0.607539 0.847593 Cl\n0.847593 0.274809 0.607539 Cl\n0.607539 0.847593 0.274809 Cl\n",
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{
"id": "mp-1395354",
"created_at": "2022-09-04T14:48:10.749647Z",
"structure_string": "Ti4 Al2 O8\n1.0\n-2.718048 2.718048 5.214061\n2.718048 -2.718048 5.214061\n2.718048 2.718048 -5.214061\nTi Al O\n4 2 8\ndirect\n0.875000 0.125000 0.750000 Ti\n0.375000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.250000 Ti\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.499539 0.912260 0.966949 O\n0.945311 0.532590 0.033051 O\n0.250461 0.337740 0.533051 O\n0.804689 0.717410 0.466949 O\n0.662260 0.195311 0.912721 O\n0.282590 0.749539 0.087279 O\n0.467410 0.500461 0.412721 O\n0.087740 0.054689 0.587279 O\n",
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"volume": 154.08144512594322,
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"formula_full": "Ti4 Al2 O8",
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{
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