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{
"id": "mp-759356",
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"energy": -307.85528667,
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"updated_at": "2021-11-28T01:35:09.004000Z",
"spacegroup": 61
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{
"id": "mp-1367903",
"created_at": "2022-09-04T14:40:02.452377Z",
"structure_string": "Li12 V4 O12 F4\n1.0\n7.201499 0.000000 0.000000\n-2.401045 6.801694 0.000000\n-2.348202 -3.431192 5.914423\nLi V O F\n12 4 12 4\ndirect\n0.484956 0.984282 0.259895 Li\n0.509233 0.516164 0.748017 Li\n0.488446 0.753261 0.004662 Li\n0.265922 0.751598 0.730405 Li\n0.006825 0.736305 0.503674 Li\n0.754920 0.256129 0.740545 Li\n0.007132 0.488574 0.270087 Li\n0.247575 0.508703 0.493992 Li\n0.748514 0.000756 0.503245 Li\n0.764624 0.506904 0.997471 Li\n0.257575 0.262032 0.251747 Li\n0.510254 0.246558 0.493897 Li\n0.721920 0.741282 0.258892 V\n0.980573 0.256806 0.000164 V\n0.244021 0.976919 0.999627 V\n0.979075 0.000023 0.740527 V\n0.524167 0.755562 0.486189 O\n0.241498 0.762287 0.237404 O\n0.215510 0.222443 0.775801 O\n0.754505 0.998840 0.001570 O\n0.001474 0.996756 0.221881 O\n0.005842 0.485078 0.763504 O\n0.530543 0.518325 0.246749 O\n0.475132 0.005705 0.768463 O\n0.776337 0.246889 0.234200 O\n0.774408 0.765979 0.753853 O\n0.006549 0.237845 0.513253 O\n0.996540 0.767215 0.997914 O\n0.250112 0.493931 0.997076 F\n0.484159 0.246675 0.003676 F\n0.742055 0.502302 0.503857 F\n0.249600 0.007874 0.497762 F\n",
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{
"id": "mp-561048",
"created_at": "2022-09-04T14:40:27.655925Z",
"structure_string": "K6 V2 S2 O6\n1.0\n5.993784 0.000000 0.000000\n0.000000 6.706638 0.000000\n0.000000 1.939405 8.649037\nK V S O\n6 2 2 6\ndirect\n0.750000 0.687221 0.468024 K\n0.250000 0.246717 0.003174 K\n0.250000 0.312779 0.531976 K\n0.750000 0.753283 0.996826 K\n0.250000 0.780915 0.721696 K\n0.750000 0.219085 0.278304 K\n0.750000 0.303988 0.790906 V\n0.250000 0.696012 0.209094 V\n0.750000 0.058017 0.652358 S\n0.250000 0.941983 0.347642 S\n0.250000 0.807363 0.014455 O\n0.750000 0.192637 0.985545 O\n0.983895 0.454085 0.742298 O\n0.016105 0.545915 0.257702 O\n0.516105 0.454085 0.742298 O\n0.483895 0.545915 0.257702 O\n",
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"density": 2.371818240306947,
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"volume": 347.6751961969855,
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"formula_full": "K6 V2 S2 O6",
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{
"id": "mp-1181372",
"created_at": "2022-09-04T14:47:24.249833Z",
"structure_string": "Fe2 Br2 N6 O6\n1.0\n7.714704 0.000000 0.000000\n-3.857352 6.681723 0.000000\n0.000000 0.000000 6.507012\nFe Br N O\n2 2 6 6\ndirect\n0.333332 0.666663 0.529787 Fe\n0.666668 0.333337 0.029787 Fe\n0.333307 0.666614 0.156240 Br\n0.666693 0.333386 0.656240 Br\n0.205880 0.794114 0.630599 N\n0.205870 0.411739 0.630611 N\n0.588233 0.794114 0.630599 N\n0.794120 0.205886 0.130599 N\n0.794130 0.588261 0.130611 N\n0.411767 0.205886 0.130599 N\n0.137303 0.862702 0.743582 O\n0.137290 0.274580 0.743592 O\n0.725399 0.862702 0.743582 O\n0.862697 0.137298 0.243582 O\n0.862710 0.725420 0.243592 O\n0.274601 0.137298 0.243582 O\n",
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{
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"structure_string": "Na6 V2 S6 O2\n1.0\n4.881623 -6.014101 0.000000\n4.881623 6.014101 0.000000\n0.000000 0.000000 5.973052\nNa V S O\n6 2 6 2\ndirect\n0.881100 0.118900 0.463106 Na\n0.825982 0.585910 0.483093 Na\n0.414090 0.174018 0.483093 Na\n0.585910 0.825982 0.983093 Na\n0.118900 0.881100 0.963106 Na\n0.174018 0.414090 0.983093 Na\n0.296271 0.703729 0.385053 V\n0.703729 0.296271 0.885053 V\n0.564865 0.812527 0.500149 S\n0.881231 0.118769 0.982894 S\n0.187473 0.435135 0.500149 S\n0.812527 0.564865 0.000149 S\n0.435135 0.187473 0.000149 S\n0.118769 0.881231 0.482894 S\n0.698984 0.301016 0.601023 O\n0.301016 0.698984 0.101023 O\n",
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{
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"structure_string": "C8 I8 N24 O24\n1.0\n15.836991 0.000000 0.000000\n0.000000 7.992733 0.000000\n0.000000 7.823960 10.689178\nC I N O\n8 8 24 24\ndirect\n0.220722 0.408902 0.612955 C\n0.720722 0.591098 0.887045 C\n0.779278 0.591098 0.387045 C\n0.279278 0.408902 0.112955 C\n0.218997 0.971906 0.592477 C\n0.718997 0.028094 0.907523 C\n0.781003 0.028094 0.407523 C\n0.281003 0.971906 0.092477 C\n0.455484 0.734021 0.619918 I\n0.955484 0.265979 0.880082 I\n0.544516 0.265979 0.380082 I\n0.044516 0.734021 0.119918 I\n0.435748 0.280039 0.639166 I\n0.935748 0.719961 0.860834 I\n0.564252 0.719961 0.360834 I\n0.064252 0.280039 0.139166 I\n0.241651 0.239730 0.711065 N\n0.741651 0.760270 0.788935 N\n0.758349 0.760270 0.288935 N\n0.258349 0.239730 0.211065 N\n0.226006 0.611734 0.495856 N\n0.726006 0.388266 0.004144 N\n0.773994 0.388266 0.504144 N\n0.273994 0.611734 0.995856 N\n0.153471 0.544783 0.545872 N\n0.653471 0.455217 0.954128 N\n0.846529 0.455217 0.454128 N\n0.346529 0.544783 0.045872 N\n0.013029 0.092450 0.628287 N\n0.513029 0.907550 0.871713 N\n0.986971 0.907550 0.371713 N\n0.486971 0.092450 0.128287 N\n0.200664 0.806887 0.692982 N\n0.700664 0.193113 0.807018 N\n0.799336 0.193113 0.307018 N\n0.299336 0.806887 0.192982 N\n0.235647 0.140192 0.492130 N\n0.735647 0.859808 0.007870 N\n0.764353 0.859808 0.507870 N\n0.264353 0.140192 0.992130 N\n0.375083 0.572461 0.731762 O\n0.875083 0.427539 0.768238 O\n0.624917 0.427539 0.268238 O\n0.124917 0.572461 0.231762 O\n0.410871 0.992300 0.529259 O\n0.910871 0.007700 0.970741 O\n0.589129 0.007700 0.470741 O\n0.089129 0.992300 0.029259 O\n0.436332 0.656103 0.507100 O\n0.936332 0.343897 0.992900 O\n0.563668 0.343897 0.492900 O\n0.063668 0.656103 0.007100 O\n0.520528 0.039640 0.887718 O\n0.020528 0.960360 0.612282 O\n0.479472 0.960360 0.112282 O\n0.979472 0.039640 0.387718 O\n0.316329 0.154288 0.752780 O\n0.816329 0.845712 0.747220 O\n0.683671 0.845712 0.247220 O\n0.183671 0.154288 0.252780 O\n0.472977 0.956423 0.766714 O\n0.972977 0.043577 0.733286 O\n0.527023 0.043577 0.233286 O\n0.027023 0.956423 0.266714 O\n",
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"formula_full": "C8 I8 N24 O24",
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{
"id": "mp-1199754",
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"structure_string": "Cd8 C24 N8 Cl24\n1.0\n7.387636 0.000000 0.000000\n0.000000 14.936426 0.000000\n0.000000 0.000000 15.812621\nCd C N Cl\n8 24 8 24\ndirect\n0.548183 0.243628 0.349858 Cd\n0.951817 0.743628 0.150142 Cd\n0.048183 0.756372 0.650142 Cd\n0.451817 0.256372 0.849858 Cd\n0.451817 0.756372 0.650142 Cd\n0.048183 0.256372 0.849858 Cd\n0.951817 0.243628 0.349858 Cd\n0.548183 0.743628 0.150142 Cd\n0.750000 0.230046 0.074189 C\n0.750000 0.730046 0.425811 C\n0.250000 0.769954 0.925811 C\n0.250000 0.269954 0.574189 C\n0.250000 0.452845 0.254935 C\n0.250000 0.952845 0.245065 C\n0.750000 0.547155 0.745065 C\n0.750000 0.047155 0.754935 C\n0.660320 0.062430 0.110612 C\n0.839680 0.562430 0.389388 C\n0.160320 0.937570 0.889388 C\n0.339680 0.437570 0.610612 C\n0.339680 0.937570 0.889388 C\n0.160320 0.437570 0.610612 C\n0.839680 0.062430 0.110612 C\n0.660320 0.562430 0.389388 C\n0.339504 0.428436 0.093597 C\n0.160496 0.928436 0.406403 C\n0.839504 0.571564 0.906403 C\n0.660496 0.071564 0.593597 C\n0.660496 0.571564 0.906403 C\n0.839504 0.071564 0.593597 C\n0.160496 0.428436 0.093597 C\n0.339504 0.928436 0.406403 C\n0.750000 0.151974 0.089035 N\n0.750000 0.651974 0.410965 N\n0.250000 0.848026 0.910965 N\n0.250000 0.348026 0.589035 N\n0.250000 0.440723 0.180778 N\n0.250000 0.940723 0.319222 N\n0.750000 0.559277 0.819222 N\n0.750000 0.059277 0.680778 N\n0.750000 0.106662 0.334705 Cl\n0.750000 0.606662 0.165295 Cl\n0.250000 0.893338 0.665295 Cl\n0.250000 0.393338 0.834705 Cl\n0.750000 0.345111 0.257326 Cl\n0.750000 0.845111 0.242674 Cl\n0.250000 0.654889 0.742674 Cl\n0.250000 0.154889 0.757326 Cl\n0.750000 0.290556 0.475167 Cl\n0.750000 0.790556 0.024833 Cl\n0.250000 0.709444 0.524833 Cl\n0.250000 0.209444 0.975167 Cl\n0.250000 0.458372 0.355627 Cl\n0.250000 0.958372 0.144373 Cl\n0.750000 0.541628 0.644373 Cl\n0.750000 0.041628 0.855627 Cl\n0.250000 0.174468 0.528479 Cl\n0.250000 0.674468 0.971521 Cl\n0.750000 0.825532 0.471521 Cl\n0.750000 0.325532 0.028479 Cl\n0.250000 0.217158 0.283888 Cl\n0.250000 0.717158 0.216112 Cl\n0.750000 0.782842 0.716112 Cl\n0.750000 0.282842 0.783888 Cl\n",
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{
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