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{
"id": "mp-561121",
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"structure_string": "Cs1 Ti3 P5 O19\n1.0\n7.164288 4.723879 0.000000\n-7.164288 4.723879 0.000000\n0.000000 1.740255 6.160812\nCs Ti P O\n1 3 5 19\ndirect\n0.097524 0.097524 0.475905 Cs\n0.243925 0.490673 0.818222 Ti\n0.765368 0.765368 0.156850 Ti\n0.490673 0.243925 0.818222 Ti\n0.815114 0.184855 0.000346 P\n0.184855 0.815114 0.000346 P\n0.669885 0.669885 0.697332 P\n0.610282 0.317099 0.269779 P\n0.317099 0.610282 0.269779 P\n0.663107 0.485005 0.738037 O\n0.234805 0.525035 0.509560 O\n0.250219 0.475421 0.134471 O\n0.685256 0.166010 0.858504 O\n0.322113 0.997822 0.887463 O\n0.772815 0.772815 0.848404 O\n0.515289 0.706155 0.220471 O\n0.769877 0.769877 0.461433 O\n0.316492 0.316492 0.813778 O\n0.706155 0.515289 0.220471 O\n0.166010 0.685256 0.858504 O\n0.247120 0.756635 0.213713 O\n0.013876 0.822652 0.095888 O\n0.475421 0.250219 0.134471 O\n0.525035 0.234805 0.509560 O\n0.485005 0.663107 0.738037 O\n0.997822 0.322113 0.887463 O\n0.822652 0.013876 0.095888 O\n0.756635 0.247120 0.213713 O\n",
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{
"id": "mp-1040107",
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"structure_string": "Na1 Li1 Mg30 O31\n1.0\n8.555439 0.000000 0.000000\n0.000000 8.555439 0.000000\n0.000000 0.000000 8.525069\nNa Li Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.998909 Na\n0.000000 0.000000 0.977327 Li\n0.500000 0.000000 0.996405 Mg\n0.000000 0.500000 0.996405 Mg\n0.000000 0.000000 0.520848 Mg\n0.500000 0.000000 0.502781 Mg\n0.000000 0.500000 0.502781 Mg\n0.500000 0.500000 0.500780 Mg\n0.248161 0.248161 0.000302 Mg\n0.751839 0.248161 0.000302 Mg\n0.248161 0.751839 0.000302 Mg\n0.751839 0.751839 0.000302 Mg\n0.249768 0.249768 0.499987 Mg\n0.750232 0.249768 0.499987 Mg\n0.249768 0.750232 0.499987 Mg\n0.750232 0.750232 0.499987 Mg\n0.270342 0.000000 0.245832 Mg\n0.729658 0.000000 0.245832 Mg\n0.253796 0.500000 0.247343 Mg\n0.746204 0.500000 0.247343 Mg\n0.248599 0.000000 0.756938 Mg\n0.751401 0.000000 0.756938 Mg\n0.252182 0.500000 0.752636 Mg\n0.747818 0.500000 0.752636 Mg\n0.000000 0.270342 0.245832 Mg\n0.500000 0.253796 0.247343 Mg\n0.000000 0.729658 0.245832 Mg\n0.500000 0.746204 0.247343 Mg\n0.000000 0.248599 0.756938 Mg\n0.500000 0.252182 0.752636 Mg\n0.000000 0.751401 0.756938 Mg\n0.500000 0.747818 0.752636 Mg\n0.500000 0.000000 0.254756 O\n0.000000 0.500000 0.254756 O\n0.500000 0.500000 0.263033 O\n0.000000 0.000000 0.749941 O\n0.500000 0.000000 0.746229 O\n0.000000 0.500000 0.746229 O\n0.500000 0.500000 0.736473 O\n0.244544 0.244544 0.250505 O\n0.755456 0.244544 0.250505 O\n0.244544 0.755456 0.250505 O\n0.755456 0.755456 0.250505 O\n0.248471 0.248471 0.749295 O\n0.751529 0.248471 0.749295 O\n0.248471 0.751529 0.749295 O\n0.751529 0.751529 0.749295 O\n0.249683 0.000000 0.005391 O\n0.750317 0.000000 0.005391 O\n0.236739 0.500000 0.001661 O\n0.763261 0.500000 0.001661 O\n0.242710 0.000000 0.492406 O\n0.757290 0.000000 0.492406 O\n0.246432 0.500000 0.498291 O\n0.753568 0.500000 0.498291 O\n0.000000 0.249683 0.005391 O\n0.500000 0.236739 0.001661 O\n0.000000 0.750317 0.005391 O\n0.500000 0.763261 0.001661 O\n0.000000 0.242710 0.492406 O\n0.500000 0.246432 0.498291 O\n0.000000 0.757290 0.492406 O\n0.500000 0.753568 0.498291 O\n",
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],
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"formula_full": "Na1 Li1 Mg30 O31",
"formula_reduced": "NaLiMg30O31",
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"energy": -390.25034454,
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"spacegroup": 99
},
{
"id": "mp-28153",
"created_at": "2022-09-04T14:48:16.045957Z",
"structure_string": "Ca1 Au2 F12\n1.0\n5.732520 0.000000 0.000000\n0.000000 5.732520 0.000000\n0.000000 0.000000 7.739082\nCa Au F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.241450 Au\n0.500000 0.000000 0.758550 Au\n0.500000 0.000000 0.012107 F\n0.000000 0.500000 0.987893 F\n0.500000 0.000000 0.509567 F\n0.222453 0.757302 0.226642 F\n0.757302 0.777547 0.773358 F\n0.242698 0.222453 0.773358 F\n0.777547 0.242698 0.226642 F\n0.222453 0.242698 0.226642 F\n0.242698 0.777547 0.773358 F\n0.757302 0.222453 0.773358 F\n0.777547 0.757302 0.226642 F\n0.000000 0.500000 0.490433 F\n",
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"elements": [
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],
"chemical_system": "Au-Ca-F",
"density": 4.322362807980768,
"density_atomic": 0.05898079927493607,
"volume": 254.32005304096074,
"volume_molar": 10.210341050022212,
"formula_full": "Ca1 Au2 F12",
"formula_reduced": "Ca(AuF6)2",
"formula_anonymous": "AB2C12",
"energy": -58.4631871,
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"updated_at": "2021-11-28T01:38:51.668000Z",
"spacegroup": 115
},
{
"id": "mp-1202482",
"created_at": "2022-09-04T14:48:16.529339Z",
"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 H\n0.015507 0.365746 0.288741 H\n0.353790 0.313260 0.073760 H\n0.853790 0.186740 0.926240 H\n0.646210 0.686740 0.926240 H\n0.146210 0.813260 0.073760 H\n0.297484 0.272491 0.147476 H\n0.797484 0.227509 0.852524 H\n0.702516 0.727509 0.852524 H\n0.202516 0.772491 0.147476 H\n0.426258 0.374403 0.152406 H\n0.926258 0.125597 0.847594 H\n0.573742 0.625597 0.847594 H\n0.073742 0.874403 0.152406 H\n0.281321 0.433729 0.135649 H\n0.781321 0.066271 0.864351 H\n0.718679 0.566271 0.864351 H\n0.218679 0.933729 0.135649 H\n0.239358 0.943825 0.474773 H\n0.739358 0.556175 0.525227 H\n0.760642 0.056175 0.525227 H\n0.260642 0.443825 0.474773 H\n0.305893 0.066299 0.452557 H\n0.805893 0.433701 0.547443 H\n0.694107 0.933701 0.547443 H\n0.194107 0.566299 0.452557 H\n0.912883 0.919691 0.421248 H\n0.412883 0.580309 0.578752 H\n0.087117 0.080309 0.578752 H\n0.587117 0.419691 0.421248 H\n0.005642 0.799209 0.437496 H\n0.505642 0.700791 0.562504 H\n0.994358 0.200791 0.562504 H\n0.494358 0.299209 0.437496 H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 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{
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}