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{
"id": "mp-1211027",
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"structure_string": "Na6 Co6 B6 P12 H24 O66\n1.0\n4.759502 -8.243699 0.000000\n4.759502 8.243699 0.000000\n0.000000 0.000000 15.961628\nNa Co B P H O\n6 6 6 12 24 66\ndirect\n0.193089 0.386177 0.250000 Na\n0.613823 0.806911 0.583333 Na\n0.806911 0.613823 0.750000 Na\n0.386177 0.193089 0.083333 Na\n0.193089 0.806911 0.916667 Na\n0.806911 0.193089 0.416667 Na\n0.553248 0.106496 0.250000 Co\n0.893504 0.446752 0.583333 Co\n0.446752 0.893504 0.750000 Co\n0.106496 0.553248 0.083333 Co\n0.553248 0.446752 0.916667 Co\n0.446752 0.553248 0.416667 Co\n0.847863 0.695727 0.250000 B\n0.304273 0.152137 0.583333 B\n0.152137 0.304273 0.750000 B\n0.695727 0.847863 0.083333 B\n0.847863 0.152137 0.916667 B\n0.152137 0.847863 0.416667 B\n0.388180 0.168005 0.414394 P\n0.831995 0.220175 0.747727 P\n0.611820 0.831995 0.914394 P\n0.168005 0.388180 0.918940 P\n0.779825 0.611820 0.081060 P\n0.168005 0.779825 0.247727 P\n0.220175 0.831995 0.585606 P\n0.831995 0.611820 0.418940 P\n0.220175 0.388180 0.581060 P\n0.779825 0.168005 0.085606 P\n0.611820 0.779825 0.252273 P\n0.388180 0.220175 0.752273 P\n0.186196 0.585479 0.370685 H\n0.414521 0.600717 0.704018 H\n0.813804 0.414521 0.870685 H\n0.585479 0.186196 0.962649 H\n0.399283 0.813804 0.037351 H\n0.585479 0.399283 0.204018 H\n0.600717 0.414521 0.629315 H\n0.414521 0.813804 0.462649 H\n0.600717 0.186196 0.537351 H\n0.399283 0.585479 0.129315 H\n0.813804 0.399283 0.295982 H\n0.186196 0.600717 0.795982 H\n0.317400 0.458347 0.055731 H\n0.541653 0.859053 0.389065 H\n0.682600 0.541653 0.555731 H\n0.458347 0.317400 0.277602 H\n0.140947 0.682600 0.722398 H\n0.458347 0.140947 0.889065 H\n0.859053 0.541653 0.944269 H\n0.541653 0.682600 0.777602 H\n0.859053 0.317400 0.222398 H\n0.140947 0.458347 0.444269 H\n0.682600 0.140947 0.610935 H\n0.317400 0.859053 0.110935 H\n0.388075 0.317976 0.379345 O\n0.682024 0.070099 0.712678 O\n0.611925 0.682024 0.879345 O\n0.317976 0.388075 0.953989 O\n0.929901 0.611925 0.046011 O\n0.317976 0.929901 0.212678 O\n0.070099 0.682024 0.620655 O\n0.682024 0.611925 0.453989 O\n0.070099 0.388075 0.546011 O\n0.929901 0.317976 0.120655 O\n0.611925 0.929901 0.287322 O\n0.388075 0.070099 0.787322 O\n0.293849 0.491677 0.110952 O\n0.508323 0.802172 0.444285 O\n0.706151 0.508323 0.610952 O\n0.491677 0.293849 0.222382 O\n0.197828 0.706151 0.777618 O\n0.491677 0.197828 0.944285 O\n0.802172 0.508323 0.889048 O\n0.508323 0.706151 0.722382 O\n0.802172 0.293849 0.277618 O\n0.197828 0.491677 0.389048 O\n0.706151 0.197828 0.555715 O\n0.293849 0.802172 0.055715 O\n0.134307 0.000000 0.000000 O\n0.000000 0.134307 0.333333 O\n0.865693 0.000000 0.500000 O\n0.865693 0.865693 0.666667 O\n0.000000 0.865693 0.833333 O\n0.134307 0.134307 0.166667 O\n0.619317 0.137859 0.123729 O\n0.862141 0.481458 0.457062 O\n0.380683 0.862141 0.623729 O\n0.137859 0.619317 0.209605 O\n0.518542 0.380683 0.790395 O\n0.137859 0.518542 0.957062 O\n0.481458 0.862141 0.876271 O\n0.862141 0.380683 0.709605 O\n0.481458 0.619317 0.290395 O\n0.518542 0.137859 0.376271 O\n0.380683 0.518542 0.542938 O\n0.619317 0.481458 0.042938 O\n0.420303 0.183528 0.512456 O\n0.816472 0.236775 0.845789 O\n0.579697 0.816472 0.012456 O\n0.183528 0.420303 0.820878 O\n0.763225 0.579697 0.179122 O\n0.183528 0.763225 0.345789 O\n0.236775 0.816472 0.487544 O\n0.816472 0.579697 0.320878 O\n0.236775 0.420303 0.679122 O\n0.763225 0.183528 0.987544 O\n0.579697 0.763225 0.154211 O\n0.420303 0.236775 0.654211 O\n0.215257 0.019625 0.399542 O\n0.980375 0.195632 0.732875 O\n0.784743 0.980375 0.899542 O\n0.019625 0.215257 0.933791 O\n0.804368 0.784743 0.066209 O\n0.019625 0.804368 0.232875 O\n0.195632 0.980375 0.600458 O\n0.980375 0.784743 0.433791 O\n0.195632 0.215257 0.566209 O\n0.804368 0.019625 0.100458 O\n0.784743 0.804368 0.267125 O\n0.215257 0.195632 0.767125 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
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"Co",
"B",
"P",
"H",
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],
"chemical_system": "B-Co-H-Na-O-P",
"density": 2.6624034432800645,
"density_atomic": 0.09580549644457163,
"volume": 1252.5377400390187,
"volume_molar": 6.285798814772715,
"formula_full": "Na6 Co6 B6 P12 H24 O66",
"formula_reduced": "NaCoBP2H4O11",
"formula_anonymous": "ABCD2E4F11",
"energy": -794.88753994,
"energy_per_atom": -6.624062832833333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -739.71753994,
"band_gap": 0.1210999999999999,
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"is_magnetic": true,
"total_magnetization": 30.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.188000Z",
"spacegroup": 178
},
{
"id": "mp-705485",
"created_at": "2022-09-04T14:46:55.386728Z",
"structure_string": "Na1 Ca5 Sc1 Zn5 Si12 O36\n1.0\n4.506050 4.993094 0.000000\n-4.506050 4.993094 0.000000\n0.000000 4.390588 15.353461\nNa Ca Sc Zn Si O\n1 5 1 5 12 36\ndirect\n0.698777 0.301223 0.000000 Na\n0.303154 0.697278 0.831150 Ca\n0.699315 0.296807 0.664804 Ca\n0.298946 0.701054 0.500000 Ca\n0.703193 0.300685 0.335196 Ca\n0.302722 0.696846 0.168850 Ca\n0.084413 0.915587 0.000000 Sc\n0.893849 0.104154 0.832538 Zn\n0.094115 0.904490 0.667786 Zn\n0.908784 0.091216 0.500000 Zn\n0.095510 0.905885 0.332214 Zn\n0.895846 0.106151 0.167462 Zn\n0.809311 0.617218 0.829526 Si\n0.377967 0.198895 0.837069 Si\n0.623065 0.802611 0.662219 Si\n0.191306 0.380518 0.670859 Si\n0.806904 0.619197 0.494895 Si\n0.380803 0.193096 0.505105 Si\n0.619482 0.808694 0.329141 Si\n0.197389 0.376935 0.337781 Si\n0.801105 0.622033 0.162931 Si\n0.382782 0.190689 0.170474 Si\n0.617204 0.801133 0.994655 Si\n0.198867 0.382796 0.005345 Si\n0.629430 0.669172 0.915528 O\n0.902247 0.389888 0.857282 O\n0.971689 0.795205 0.800027 O\n0.208674 0.028324 0.868944 O\n0.607063 0.112669 0.805909 O\n0.671706 0.627975 0.750284 O\n0.330249 0.370361 0.748541 O\n0.391891 0.885462 0.693154 O\n0.794221 0.970309 0.631901 O\n0.026623 0.206691 0.700504 O\n0.109379 0.611233 0.639600 O\n0.632405 0.666725 0.583500 O\n0.368480 0.331830 0.583095 O\n0.888752 0.387933 0.525461 O\n0.973567 0.791257 0.464725 O\n0.208743 0.026433 0.535275 O\n0.612067 0.111248 0.474539 O\n0.668170 0.631520 0.416905 O\n0.333275 0.367595 0.416500 O\n0.388767 0.890621 0.360400 O\n0.793309 0.973377 0.299496 O\n0.029691 0.205779 0.368099 O\n0.114538 0.608109 0.306846 O\n0.629639 0.669751 0.251459 O\n0.372025 0.328294 0.249716 O\n0.887331 0.392937 0.194091 O\n0.971676 0.791326 0.131056 O\n0.204795 0.028311 0.199973 O\n0.610112 0.097753 0.142718 O\n0.662587 0.637116 0.085617 O\n0.330828 0.370570 0.084472 O\n0.382596 0.881301 0.024126 O\n0.792367 0.965284 0.965397 O\n0.034716 0.207633 0.034603 O\n0.118699 0.617404 0.975874 O\n0.362884 0.337413 0.914383 O\n",
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"elements": [
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],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.625428056992334,
"density_atomic": 0.08684587915764445,
"volume": 690.8790674003858,
"volume_molar": 6.9342849867044185,
"formula_full": "Na1 Ca5 Sc1 Zn5 Si12 O36",
"formula_reduced": "NaCa5ScZn5(SiO3)12",
"formula_anonymous": "ABC5D5E12F36",
"energy": -451.76587696,
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"updated_at": "2021-11-28T01:37:46.351000Z",
"spacegroup": 5
},
{
"id": "mp-1235003",
"created_at": "2022-09-04T14:46:59.607535Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.406670 0.210215 -0.245564\n0.365036 9.021549 -1.300173\n-0.365036 0.106387 9.114137\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250249 0.837491 0.604054 Ba\n0.749751 0.604054 0.837491 Ba\n0.250249 0.395946 0.162509 Ba\n0.880280 0.147096 0.852904 Ba\n0.119720 0.852904 0.147096 Ba\n0.749751 0.162509 0.395946 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.312512 0.285679 0.714321 Sc\n0.687488 0.714321 0.285679 Sc\n0.267578 0.480081 0.519919 C\n0.732422 0.519919 0.480081 C\n0.217852 0.573235 0.426765 O\n0.706264 0.662823 0.522532 O\n0.293736 0.522532 0.662823 O\n0.293736 0.337177 0.477468 O\n0.782148 0.426765 0.573235 O\n0.706264 0.477468 0.337177 O\n0.500000 0.163234 0.163234 F\n0.306607 0.125463 0.874537 F\n0.693393 0.874537 0.125463 F\n0.500000 0.836766 0.836766 F\n0.555653 0.127661 0.639814 F\n0.444347 0.639814 0.127661 F\n0.087086 0.396629 0.875752 F\n0.555653 0.360186 0.872339 F\n0.087086 0.124248 0.603371 F\n0.912914 0.875752 0.396629 F\n1.000000 0.847525 0.847525 F\n0.000000 0.152475 0.152475 F\n0.912914 0.603371 0.124248 F\n0.444347 0.872339 0.360186 F\n",
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"elements": [
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],
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"density": 4.1783398429852046,
"density_atomic": 0.058907584118910956,
"volume": 526.2480283934806,
"volume_molar": 10.223031295671023,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -207.73223163,
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"spacegroup": 12
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 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