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{
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{
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"structure_string": "Th2 N16 O36\n1.0\n6.835383 0.000000 0.000000\n0.000000 8.307735 0.000000\n0.000000 7.922059 13.082982\nTh N O\n2 16 36\ndirect\n0.500000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.729859 0.374306 0.160992 N\n0.770141 0.374306 0.660992 N\n0.270141 0.625694 0.839008 N\n0.229859 0.625694 0.339008 N\n0.234301 0.224857 0.315656 N\n0.265699 0.224857 0.815656 N\n0.765699 0.775143 0.684344 N\n0.734301 0.775143 0.184344 N\n0.751525 0.340119 0.448160 N\n0.748475 0.340119 0.948160 N\n0.248475 0.659881 0.551840 N\n0.251525 0.659881 0.051840 N\n0.781419 0.894406 0.383932 N\n0.718581 0.894406 0.883932 N\n0.218581 0.105594 0.616068 N\n0.281419 0.105594 0.116068 N\n0.212980 0.047602 0.377998 O\n0.287020 0.047602 0.877998 O\n0.787020 0.952398 0.622002 O\n0.712980 0.952398 0.122002 O\n0.115346 0.319458 0.247739 O\n0.384654 0.319458 0.747739 O\n0.884654 0.680542 0.752261 O\n0.615346 0.680542 0.252261 O\n0.388262 0.297745 0.329291 O\n0.111738 0.297745 0.829291 O\n0.611738 0.702255 0.670709 O\n0.888262 0.702255 0.170709 O\n0.863761 0.464273 0.438061 O\n0.636239 0.464273 0.938061 O\n0.136239 0.535727 0.561939 O\n0.363761 0.535727 0.061939 O\n0.593952 0.301447 0.501004 O\n0.906048 0.301447 0.001004 O\n0.406048 0.698553 0.498996 O\n0.093952 0.698553 0.998996 O\n0.784578 0.240992 0.407827 O\n0.715422 0.240992 0.907827 O\n0.215422 0.759008 0.592173 O\n0.284578 0.759008 0.092173 O\n0.798807 0.828316 0.480170 O\n0.701193 0.828316 0.980170 O\n0.201193 0.171684 0.519830 O\n0.298807 0.171684 0.019830 O\n0.896872 0.856863 0.335809 O\n0.603128 0.856863 0.835809 O\n0.103128 0.143137 0.664191 O\n0.396872 0.143137 0.164191 O\n0.634706 0.004425 0.340701 O\n0.865294 0.004425 0.840701 O\n0.365294 0.995575 0.659299 O\n0.134706 0.995575 0.159299 O\n",
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{
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"structure_string": "Li6 V4 P8 H4 O32\n1.0\n8.081388 0.000000 0.000000\n0.000000 7.554838 0.000000\n0.000000 2.477566 9.429205\nLi V P H O\n6 4 8 4 32\ndirect\n0.370517 0.903742 0.822467 Li\n0.136438 0.402539 0.574959 Li\n0.636438 0.597461 0.425041 Li\n0.870517 0.096258 0.177533 Li\n0.131378 0.402507 0.074934 Li\n0.631378 0.597493 0.925066 Li\n0.504628 0.251001 0.625654 V\n0.004628 0.748999 0.374346 V\n0.496969 0.241957 0.127348 V\n0.996969 0.758043 0.872652 V\n0.346903 0.516983 0.811990 P\n0.850363 0.484355 0.692591 P\n0.151941 0.009980 0.562564 P\n0.651941 0.990020 0.437436 P\n0.350363 0.515645 0.307409 P\n0.846903 0.483017 0.188010 P\n0.155773 0.017951 0.058123 P\n0.655773 0.982049 0.941877 P\n0.509708 0.768363 0.602953 H\n0.009708 0.231637 0.397047 H\n0.494119 0.741212 0.133222 H\n0.994119 0.258788 0.866778 H\n0.552310 0.089504 0.814827 O\n0.177587 0.562358 0.869491 O\n0.827238 0.606944 0.798917 O\n0.445261 0.693340 0.751686 O\n0.049018 0.896509 0.692648 O\n0.315710 0.059966 0.621191 O\n0.946608 0.306320 0.759695 O\n0.326582 0.398492 0.704588 O\n0.667986 0.103787 0.544978 O\n0.058507 0.195485 0.499247 O\n0.682084 0.442874 0.635527 O\n0.959032 0.586993 0.566660 O\n0.558507 0.804515 0.500753 O\n0.167986 0.896213 0.455022 O\n0.815710 0.940034 0.378809 O\n0.549018 0.103491 0.307352 O\n0.459032 0.413007 0.433340 O\n0.182084 0.557126 0.364473 O\n0.826582 0.601508 0.295412 O\n0.446608 0.693680 0.240305 O\n0.052310 0.910496 0.185173 O\n0.330675 0.067102 0.101302 O\n0.945261 0.306660 0.248314 O\n0.327238 0.393056 0.201083 O\n0.674094 0.102635 0.049988 O\n0.059654 0.196789 0.998251 O\n0.677587 0.437642 0.130509 O\n0.951883 0.597934 0.058613 O\n0.559654 0.803211 0.001749 O\n0.174094 0.897365 0.950012 O\n0.830675 0.932898 0.898698 O\n0.451883 0.402066 0.941387 O\n",
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{
"id": "mp-1180393",
"created_at": "2022-09-04T14:43:40.232023Z",
"structure_string": "Na8 Hf2 S8 O36\n1.0\n5.058432 4.674353 0.000000\n-5.058432 4.674353 0.000000\n0.000000 0.023909 17.282873\nNa Hf S O\n8 2 8 36\ndirect\n0.848638 0.489470 0.405335 Na\n0.489470 0.848638 0.905335 Na\n0.151362 0.510530 0.594665 Na\n0.510530 0.151362 0.094665 Na\n0.645988 0.844593 0.550021 Na\n0.844593 0.645988 0.050021 Na\n0.354012 0.155407 0.449979 Na\n0.155407 0.354012 0.949979 Na\n0.142219 0.857781 0.250000 Hf\n0.857781 0.142219 0.750000 Hf\n0.900844 0.978726 0.374535 S\n0.978726 0.900844 0.874535 S\n0.099156 0.021274 0.625465 S\n0.021274 0.099156 0.125465 S\n0.654627 0.388126 0.589783 S\n0.388126 0.654627 0.089783 S\n0.345373 0.611874 0.410217 S\n0.611874 0.345373 0.910217 S\n0.117888 0.030041 0.358004 O\n0.030041 0.117888 0.858004 O\n0.846023 0.865826 0.299035 O\n0.865826 0.846023 0.799035 O\n0.793177 0.150936 0.378196 O\n0.150936 0.793177 0.878196 O\n0.874182 0.847727 0.440397 O\n0.847727 0.874182 0.940397 O\n0.969959 0.882112 0.141996 O\n0.882112 0.969959 0.641996 O\n0.206823 0.849064 0.621804 O\n0.849064 0.206823 0.121804 O\n0.134174 0.153977 0.200965 O\n0.153977 0.134174 0.700965 O\n0.125818 0.152273 0.559603 O\n0.152273 0.125818 0.059603 O\n0.820110 0.493211 0.549673 O\n0.493211 0.820110 0.049673 O\n0.499603 0.518428 0.604139 O\n0.518428 0.499603 0.104139 O\n0.585736 0.205090 0.551828 O\n0.205090 0.585736 0.051828 O\n0.329256 0.731277 0.170782 O\n0.731277 0.329256 0.670782 O\n0.179890 0.506789 0.450327 O\n0.506789 0.179890 0.950327 O\n0.414264 0.794910 0.448172 O\n0.794910 0.414264 0.948172 O\n0.500397 0.481572 0.395861 O\n0.481572 0.500397 0.895861 O\n0.268723 0.670744 0.329218 O\n0.670744 0.268723 0.829218 O\n0.423017 0.008977 0.233438 O\n0.008977 0.423017 0.733438 O\n0.991023 0.576983 0.266562 O\n0.576983 0.991023 0.766562 O\n",
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{
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"id": "mp-557561",
"created_at": "2022-09-04T14:44:30.589456Z",
"structure_string": "Sm12 Si8 S34\n1.0\n8.938018 0.000000 0.000000\n0.175185 9.889801 0.000000\n0.658239 1.953006 14.028652\nSm Si S\n12 8 34\ndirect\n0.912840 0.918931 0.834494 Sm\n0.664590 0.591150 0.657681 Sm\n0.087160 0.081069 0.165506 Sm\n0.012061 0.766465 0.463802 Sm\n0.363610 0.060514 0.678276 Sm\n0.449967 0.737619 0.002024 Sm\n0.105934 0.383896 0.814195 Sm\n0.636390 0.939486 0.321724 Sm\n0.987939 0.233535 0.536198 Sm\n0.550033 0.262381 0.997976 Sm\n0.894066 0.616104 0.185805 Sm\n0.335410 0.408850 0.342319 Sm\n0.767970 0.560522 0.900552 Si\n0.248433 0.059240 0.922564 Si\n0.232030 0.439478 0.099448 Si\n0.720617 0.943913 0.607270 Si\n0.750005 0.499478 0.416429 Si\n0.249995 0.500522 0.583571 Si\n0.751567 0.940760 0.077436 Si\n0.279383 0.056087 0.392730 Si\n0.487527 0.153884 0.397464 S\n0.700140 0.695093 0.458943 S\n0.697125 0.365547 0.541741 S\n0.658870 0.000500 0.942406 S\n0.991321 0.625639 0.883452 S\n0.109473 0.202693 0.343117 S\n0.008679 0.374361 0.116548 S\n0.985899 0.508995 0.377383 S\n0.644769 0.467090 0.291929 S\n0.341130 0.999500 0.057594 S\n0.322072 0.483021 0.955718 S\n0.816411 0.021261 0.468786 S\n0.686407 0.087476 0.702604 S\n0.749237 0.383691 0.830660 S\n0.370252 0.280007 0.166537 S\n0.744862 0.118835 0.149070 S\n0.512473 0.846116 0.602536 S\n0.677928 0.516979 0.044282 S\n0.299860 0.304907 0.541057 S\n0.937336 0.858598 0.279746 S\n0.038070 0.151007 0.952113 S\n0.620004 0.786208 0.162428 S\n0.961930 0.848993 0.047887 S\n0.250763 0.616309 0.169340 S\n0.014101 0.491005 0.622617 S\n0.629748 0.719993 0.833463 S\n0.255138 0.881165 0.850930 S\n0.379996 0.213792 0.837572 S\n0.313593 0.912524 0.297396 S\n0.890527 0.797307 0.656883 S\n0.355231 0.532910 0.708071 S\n0.183589 0.978739 0.531214 S\n0.062664 0.141402 0.720254 S\n0.302875 0.634453 0.458259 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sm",
"Si",
"S"
],
"chemical_system": "S-Si-Sm",
"density": 4.176856442702489,
"density_atomic": 0.043546077371152805,
"volume": 1240.0657707867947,
"volume_molar": 13.82935300617773,
"formula_full": "Sm12 Si8 S34",
"formula_reduced": "Sm6Si4S17",
"formula_anonymous": "A4B6C17",
"energy": -335.95543594,
"energy_per_atom": -6.221396961851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.85343594,
"band_gap": 2.3161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.194000Z",
"spacegroup": 2
}
]
}