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{
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{
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{
"id": "mp-1026725",
"created_at": "2022-09-04T14:41:06.709202Z",
"structure_string": "La1 Mg14 Sb1\n1.0\n6.573369 0.059515 0.000000\n-3.235143 5.603432 0.000000\n0.000000 0.000000 10.488554\nLa Mg Sb\n1 14 1\ndirect\n0.166171 0.333085 0.125000 La\n0.165799 0.332899 0.625000 Mg\n0.164709 0.832354 0.625000 Mg\n0.665581 0.328719 0.125000 Mg\n0.666599 0.334332 0.625000 Mg\n0.665581 0.836861 0.125000 Mg\n0.666599 0.832266 0.625000 Mg\n0.337429 0.166352 0.384110 Mg\n0.337429 0.166352 0.865890 Mg\n0.337429 0.671077 0.384110 Mg\n0.337429 0.671077 0.865890 Mg\n0.827667 0.163834 0.382371 Mg\n0.827667 0.163834 0.867629 Mg\n0.831047 0.665524 0.373852 Mg\n0.831047 0.665524 0.876148 Mg\n0.171818 0.835908 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"formula_full": "La1 Mg14 Sb1",
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{
"id": "mp-1228792",
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"structure_string": "As4 P4 Pt4\n1.0\n5.910585 0.000000 0.000000\n0.000000 5.910585 0.000000\n0.000000 0.000000 5.910585\nAs P Pt\n4 4 4\ndirect\n0.112857 0.887143 0.387143 As\n0.887143 0.387143 0.112857 As\n0.387143 0.112857 0.887143 As\n0.612857 0.612857 0.612857 As\n0.885396 0.114604 0.614604 P\n0.114604 0.614604 0.885396 P\n0.614604 0.885396 0.114604 P\n0.385396 0.385396 0.385396 P\n0.490859 0.509141 0.009141 Pt\n0.509141 0.009141 0.490859 Pt\n0.009141 0.490859 0.509141 Pt\n0.990859 0.990859 0.990859 Pt\n",
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},
{
"id": "mp-645740",
"created_at": "2022-09-04T14:41:06.717709Z",
"structure_string": "Sn4 S4 O16\n1.0\n5.159426 0.000000 0.000000\n-0.734304 7.371542 0.000000\n-0.185958 -1.727478 10.522094\nSn S O\n4 4 16\ndirect\n0.289821 0.274830 0.142860 Sn\n0.710179 0.725170 0.857140 Sn\n0.304232 0.299154 0.636962 Sn\n0.695768 0.700846 0.363038 Sn\n0.212540 0.771807 0.082284 S\n0.750651 0.185698 0.407951 S\n0.249349 0.814302 0.592049 S\n0.787460 0.228193 0.917716 S\n0.152066 0.738735 0.702894 O\n0.313640 0.969344 0.115373 O\n0.465564 0.703520 0.538985 O\n0.955597 0.195896 0.509362 O\n0.686360 0.030656 0.884627 O\n0.355503 0.683250 0.971771 O\n0.759308 0.324176 0.808041 O\n0.364704 0.009363 0.629391 O\n0.847934 0.261265 0.297106 O\n0.044403 0.804104 0.490638 O\n0.635296 0.990637 0.370609 O\n0.534436 0.296480 0.461015 O\n0.240692 0.675824 0.191959 O\n0.072960 0.243399 0.956156 O\n0.927040 0.756601 0.043844 O\n0.644497 0.316750 0.028229 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-S-Sn",
"density": 3.5647251810365623,
"density_atomic": 0.059972110460097684,
"volume": 400.1860167313663,
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"formula_full": "Sn4 S4 O16",
"formula_reduced": "SnSO4",
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"energy": -155.2056452,
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"spacegroup": 2
},
{
"id": "mp-1224789",
"created_at": "2022-09-04T14:41:06.721722Z",
"structure_string": "Ga2 As1 P1\n1.0\n6.585316 -1.987866 0.000000\n6.585316 1.987866 0.000000\n5.985252 0.000000 3.390392\nGa As P\n2 1 1\ndirect\n0.997592 0.997592 0.997592 Ga\n0.502452 0.502452 0.502452 Ga\n0.125022 0.125022 0.125022 As\n0.624934 0.624934 0.624934 P\n",
"nsites": 4,
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],
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"volume": 88.76538388795578,
"volume_molar": 13.363940909717645,
"formula_full": "Ga2 As1 P1",
"formula_reduced": "Ga2AsP",
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"updated_at": "2021-11-28T01:35:13.661000Z",
"spacegroup": 160
},
{
"id": "mp-758910",
"created_at": "2022-09-04T14:41:06.772600Z",
"structure_string": "Li12 Fe6 Si12 O36\n1.0\n7.167754 0.000000 0.000000\n0.000000 9.988692 0.000000\n0.000000 0.000000 10.233405\nLi Fe Si O\n12 6 12 36\ndirect\n0.503531 0.511090 0.000000 Li\n0.256344 0.253462 0.000000 Li\n0.700535 0.546663 0.785950 Li\n0.244514 0.492552 0.768626 Li\n0.755486 0.992552 0.731374 Li\n0.299465 0.046663 0.714050 Li\n0.743656 0.753462 0.500000 Li\n0.496469 0.011090 0.500000 Li\n0.299465 0.046663 0.285950 Li\n0.755486 0.992552 0.268626 Li\n0.244514 0.492552 0.231374 Li\n0.700535 0.546663 0.214050 Li\n0.016775 0.982424 0.000000 Fe\n0.750273 0.757639 0.000000 Fe\n0.271368 0.746978 0.000000 Fe\n0.983225 0.482424 0.500000 Fe\n0.728632 0.246978 0.500000 Fe\n0.249727 0.257639 0.500000 Fe\n0.011535 0.467541 0.000000 Si\n0.489437 0.040980 0.000000 Si\n0.980411 0.242507 0.775489 Si\n0.533818 0.258983 0.777209 Si\n0.466182 0.758983 0.722791 Si\n0.019589 0.742507 0.724511 Si\n0.510563 0.540980 0.500000 Si\n0.988465 0.967541 0.500000 Si\n0.019589 0.742507 0.275489 Si\n0.466182 0.758983 0.277209 Si\n0.533818 0.258983 0.222791 Si\n0.980411 0.242507 0.224511 Si\n0.696504 0.976428 0.000000 O\n0.808060 0.536311 0.000000 O\n0.312854 0.938335 0.000000 O\n0.199978 0.558549 0.000000 O\n0.440073 0.146183 0.878042 O\n0.054073 0.364188 0.874929 O\n0.974051 0.796977 0.869988 O\n0.531817 0.709307 0.866943 O\n0.483621 0.409018 0.822717 O\n0.066453 0.100470 0.823275 O\n0.755497 0.222279 0.791412 O\n0.244503 0.722279 0.708588 O\n0.933547 0.600470 0.676725 O\n0.516379 0.909018 0.677283 O\n0.468183 0.209307 0.633057 O\n0.025949 0.296977 0.630012 O\n0.945927 0.864188 0.625071 O\n0.559927 0.646183 0.621958 O\n0.303496 0.476428 0.500000 O\n0.687146 0.438335 0.500000 O\n0.191940 0.036311 0.500000 O\n0.800022 0.058549 0.500000 O\n0.559927 0.646183 0.378042 O\n0.945927 0.864188 0.374929 O\n0.025949 0.296977 0.369988 O\n0.468183 0.209307 0.366943 O\n0.516379 0.909018 0.322717 O\n0.933547 0.600470 0.323275 O\n0.244503 0.722279 0.291412 O\n0.755497 0.222279 0.208588 O\n0.066453 0.100470 0.176725 O\n0.483621 0.409018 0.177283 O\n0.531817 0.709307 0.133057 O\n0.974051 0.796977 0.130012 O\n0.054073 0.364188 0.125071 O\n0.440073 0.146183 0.121958 O\n",
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{
"id": "mp-30513",
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"structure_string": "La6 Sn26 Rh8\n1.0\n9.877144 0.000000 0.000000\n0.000000 9.877144 0.000000\n0.000000 0.000000 9.877144\nLa Sn Rh\n6 26 8\ndirect\n0.000000 0.250000 0.500000 La\n0.000000 0.750000 0.500000 La\n0.500000 0.000000 0.750000 La\n0.500000 0.000000 0.250000 La\n0.750000 0.500000 0.000000 La\n0.250000 0.500000 0.000000 La\n0.500000 0.346504 0.194323 Sn\n0.805677 0.500000 0.346504 Sn\n0.194323 0.500000 0.346504 Sn\n0.653496 0.194323 0.500000 Sn\n0.346504 0.194323 0.500000 Sn\n0.500000 0.653496 0.805677 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.305677 0.153496 Sn\n0.500000 0.346504 0.805677 Sn\n0.500000 0.653496 0.194323 Sn\n0.653496 0.805677 0.500000 Sn\n0.346504 0.805677 0.500000 Sn\n0.194323 0.500000 0.653496 Sn\n0.805677 0.500000 0.653496 Sn\n0.153496 0.000000 0.305677 Sn\n0.305677 0.153496 0.000000 Sn\n0.694323 0.846504 0.000000 Sn\n0.153496 0.000000 0.694323 Sn\n0.694323 0.153496 0.000000 Sn\n0.846504 0.000000 0.305677 Sn\n0.846504 0.000000 0.694323 Sn\n0.305677 0.846504 0.000000 Sn\n0.000000 0.694323 0.846504 Sn\n0.000000 0.305677 0.846504 Sn\n0.000000 0.694323 0.153496 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.750000 0.250000 Rh\n0.750000 0.250000 0.750000 Rh\n",
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"volume": 963.5941535631592,
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"formula_full": "La6 Sn26 Rh8",
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{
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"structure_string": "Na20 Si4 P12\n1.0\n7.352095 0.000000 0.000000\n0.000000 7.956563 0.000000\n0.000000 7.782647 13.163286\nNa Si P\n20 4 12\ndirect\n0.508750 0.557171 0.256811 Na\n0.008750 0.442829 0.243189 Na\n0.491250 0.442829 0.743189 Na\n0.991250 0.557171 0.756811 Na\n0.982588 0.913429 0.412902 Na\n0.482588 0.086571 0.087098 Na\n0.017412 0.086571 0.587098 Na\n0.517412 0.913429 0.912902 Na\n0.528999 0.256571 0.581772 Na\n0.028999 0.743429 0.918228 Na\n0.471001 0.743429 0.418228 Na\n0.971001 0.256571 0.081772 Na\n0.154293 0.836799 0.241454 Na\n0.654294 0.163201 0.258546 Na\n0.845707 0.163201 0.758546 Na\n0.345707 0.836799 0.741454 Na\n0.336977 0.159201 0.418268 Na\n0.836977 0.840799 0.081732 Na\n0.663023 0.840799 0.581732 Na\n0.163023 0.159201 0.918268 Na\n0.638193 0.511389 0.917030 Si\n0.138193 0.488611 0.582970 Si\n0.361807 0.488611 0.082970 Si\n0.861807 0.511389 0.417030 Si\n0.741860 0.241947 0.420890 P\n0.241860 0.758053 0.079110 P\n0.258140 0.758053 0.579110 P\n0.758140 0.241947 0.920890 P\n0.770799 0.797061 0.279907 P\n0.270799 0.202939 0.220093 P\n0.229201 0.202939 0.720093 P\n0.729201 0.797061 0.779907 P\n0.320674 0.480307 0.934670 P\n0.820674 0.519693 0.565330 P\n0.679326 0.519693 0.065330 P\n0.179326 0.480307 0.434670 P\n",
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{
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{
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"structure_string": "Te8 S16 N24 Cl40\n1.0\n7.266350 0.000000 0.000000\n0.000000 16.252452 0.000000\n0.000000 3.818154 19.488528\nTe S N Cl\n8 16 24 40\ndirect\n0.428476 0.534525 0.649272 Te\n0.571524 0.465475 0.350728 Te\n0.928476 0.465475 0.850728 Te\n0.058252 0.955324 0.905916 Te\n0.071524 0.534525 0.149272 Te\n0.941748 0.044676 0.094084 Te\n0.558252 0.044676 0.594084 Te\n0.441748 0.955324 0.405916 Te\n0.902447 0.130459 0.346073 S\n0.402447 0.869541 0.153927 S\n0.638085 0.318601 0.175171 S\n0.509187 0.168838 0.931591 S\n0.990813 0.168838 0.431591 S\n0.597553 0.130459 0.846073 S\n0.138085 0.681399 0.324829 S\n0.009187 0.831162 0.568409 S\n0.490813 0.831162 0.068409 S\n0.319557 0.660306 0.927923 S\n0.097553 0.869541 0.653927 S\n0.680443 0.339694 0.072077 S\n0.819557 0.339694 0.572077 S\n0.861915 0.318601 0.675171 S\n0.180443 0.660306 0.427923 S\n0.361915 0.681399 0.824829 S\n0.513281 0.703719 0.943336 N\n0.558904 0.728152 0.829392 N\n0.013281 0.296281 0.556664 N\n0.493726 0.790156 0.205681 N\n0.993726 0.209844 0.294319 N\n0.441096 0.271848 0.170608 N\n0.582533 0.734689 0.177939 N\n0.383535 0.264399 0.109599 N\n0.417467 0.265311 0.822061 N\n0.883535 0.735601 0.390401 N\n0.917467 0.734689 0.677939 N\n0.116465 0.264399 0.609599 N\n0.091049 0.252491 0.389361 N\n0.941096 0.728152 0.329392 N\n0.486719 0.296281 0.056664 N\n0.908951 0.747509 0.610639 N\n0.591049 0.747509 0.110639 N\n0.408951 0.252491 0.889361 N\n0.616465 0.735601 0.890401 N\n0.986719 0.703719 0.443336 N\n0.506274 0.209844 0.794319 N\n0.058904 0.271848 0.670608 N\n0.082533 0.265311 0.322061 N\n0.006274 0.790156 0.705681 N\n0.843048 0.079614 0.646490 Cl\n0.343048 0.920386 0.853510 Cl\n0.395255 0.425908 0.452727 Cl\n0.465879 0.378324 0.641111 Cl\n0.156952 0.920386 0.353510 Cl\n0.864037 0.461392 0.416456 Cl\n0.101694 0.687974 0.156308 Cl\n0.419900 0.105318 0.337493 Cl\n0.865542 0.922937 0.818114 Cl\n0.895255 0.574092 0.047273 Cl\n0.261834 0.002958 0.026696 Cl\n0.104745 0.425908 0.952727 Cl\n0.738166 0.997042 0.973304 Cl\n0.034121 0.378324 0.141111 Cl\n0.534121 0.621676 0.358889 Cl\n0.365542 0.077063 0.681886 Cl\n0.135963 0.538608 0.583544 Cl\n0.965879 0.621676 0.858889 Cl\n0.761834 0.997042 0.473304 Cl\n0.634458 0.922937 0.318114 Cl\n0.635963 0.461392 0.916456 Cl\n0.962677 0.193172 0.028294 Cl\n0.919900 0.894682 0.162507 Cl\n0.580100 0.894682 0.662507 Cl\n0.037323 0.806828 0.971706 Cl\n0.245331 0.478365 0.781336 Cl\n0.398306 0.687974 0.656308 Cl\n0.462677 0.806828 0.471706 Cl\n0.656952 0.079614 0.146490 Cl\n0.537323 0.193172 0.528294 Cl\n0.254669 0.478365 0.281336 Cl\n0.134458 0.077063 0.181886 Cl\n0.898306 0.312026 0.843692 Cl\n0.238166 0.002958 0.526696 Cl\n0.604745 0.574092 0.547273 Cl\n0.754669 0.521635 0.218664 Cl\n0.745331 0.521635 0.718664 Cl\n0.080100 0.105318 0.837493 Cl\n0.364037 0.538608 0.083544 Cl\n0.601694 0.312026 0.343692 Cl\n",
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{
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"structure_string": "Ba4 Ti2 Ge4 O16\n1.0\n8.848398 0.000000 0.000000\n0.000000 8.848398 0.000000\n0.000000 0.000000 5.487203\nBa Ti Ge O\n4 2 4 16\ndirect\n0.828145 0.328145 0.015544 Ba\n0.328145 0.171855 0.015544 Ba\n0.171855 0.671855 0.015544 Ba\n0.671855 0.828145 0.015544 Ba\n0.000000 0.000000 0.453594 Ti\n0.500000 0.500000 0.453594 Ti\n0.632299 0.132299 0.491488 Ge\n0.132299 0.367701 0.491488 Ge\n0.367701 0.867701 0.491488 Ge\n0.867701 0.632299 0.491488 Ge\n0.000000 0.000000 0.763638 O\n0.500000 0.500000 0.763638 O\n0.871906 0.628094 0.806277 O\n0.128094 0.371906 0.806277 O\n0.080853 0.198512 0.341334 O\n0.698512 0.580853 0.341334 O\n0.301488 0.419147 0.341334 O\n0.500000 0.000000 0.354034 O\n0.801488 0.080853 0.341334 O\n0.198512 0.919147 0.341334 O\n0.580853 0.301488 0.341334 O\n0.419147 0.698512 0.341334 O\n0.919147 0.801488 0.341334 O\n0.000000 0.500000 0.354034 O\n0.628094 0.128094 0.806277 O\n0.371906 0.871906 0.806277 O\n",
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}