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{
"id": "mp-1020107",
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"structure_string": "Li8 Ca8 Al24 N32\n1.0\n-5.619564 5.619564 6.468560\n5.619564 -5.619564 6.468560\n5.619564 5.619564 -6.468560\nLi Ca Al N\n8 8 24 32\ndirect\n0.295442 0.925844 0.339290 Li\n0.586554 0.956152 0.660710 Li\n0.675844 0.836554 0.130402 Li\n0.706152 0.545442 0.869598 Li\n0.454558 0.324156 0.160710 Li\n0.163446 0.293848 0.839290 Li\n0.074156 0.413446 0.369598 Li\n0.043848 0.704558 0.630402 Li\n0.328004 0.815763 0.022036 Ca\n0.793727 0.305968 0.977964 Ca\n0.565763 0.043727 0.987759 Ca\n0.055968 0.578004 0.012241 Ca\n0.421996 0.434237 0.477964 Ca\n0.956273 0.944032 0.522036 Ca\n0.184237 0.206273 0.512241 Ca\n0.694032 0.671996 0.487759 Ca\n0.217150 0.013473 0.863428 Al\n0.150046 0.353723 0.136572 Al\n0.763473 0.400046 0.296323 Al\n0.103723 0.467150 0.703677 Al\n0.532850 0.236527 0.636572 Al\n0.599954 0.896277 0.363428 Al\n0.986527 0.849954 0.203677 Al\n0.646277 0.782850 0.796323 Al\n0.455254 0.274279 0.861004 Al\n0.413275 0.594250 0.138996 Al\n0.024279 0.663275 0.319025 Al\n0.344250 0.705254 0.680975 Al\n0.294746 0.975721 0.638996 Al\n0.336725 0.655750 0.361004 Al\n0.725721 0.586725 0.180975 Al\n0.405750 0.544746 0.819025 Al\n0.963376 0.776950 0.857876 Al\n0.919075 0.105501 0.142124 Al\n0.526950 0.169075 0.313574 Al\n0.855501 0.213376 0.686426 Al\n0.786624 0.473050 0.642124 Al\n0.830925 0.144499 0.357876 Al\n0.223050 0.080925 0.186426 Al\n0.894499 0.036624 0.813574 Al\n0.383579 0.773329 0.269573 N\n0.503756 0.114006 0.730427 N\n0.523329 0.753756 0.889750 N\n0.864006 0.633579 0.110250 N\n0.366421 0.476671 0.230427 N\n0.246244 0.135994 0.769573 N\n0.226671 0.496244 0.610250 N\n0.885994 0.616421 0.389750 N\n0.090996 0.868727 0.091739 N\n0.776988 0.999257 0.908261 N\n0.618727 0.026988 0.277730 N\n0.749257 0.340996 0.722270 N\n0.659004 0.381273 0.408261 N\n0.973012 0.250743 0.591739 N\n0.131273 0.223012 0.222270 N\n0.000743 0.909004 0.777730 N\n0.349854 0.089736 0.091403 N\n0.998333 0.258451 0.908597 N\n0.839736 0.248333 0.239882 N\n0.008451 0.599854 0.760118 N\n0.400146 0.160264 0.408597 N\n0.751667 0.991549 0.591403 N\n0.910264 0.001667 0.260118 N\n0.741549 0.650146 0.739882 N\n0.610768 0.368265 0.084348 N\n0.283917 0.526420 0.915652 N\n0.118265 0.533917 0.257498 N\n0.276420 0.860768 0.742502 N\n0.139232 0.881735 0.415652 N\n0.466083 0.723580 0.584348 N\n0.631735 0.716083 0.242502 N\n0.473580 0.389232 0.757498 N\n",
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"formula_full": "Li8 Ca8 Al24 N32",
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"spacegroup": 88
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{
"id": "mp-570838",
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"structure_string": "Cd2 Hg8 As4 I8\n1.0\n13.428126 0.000000 0.000000\n0.000000 8.223313 0.000000\n0.000000 3.793447 7.399799\nCd Hg As I\n2 8 4 8\ndirect\n0.835822 0.000631 0.002034 Cd\n0.335822 0.999369 0.997966 Cd\n0.790701 0.673827 0.667817 Hg\n0.549773 0.027398 0.574116 Hg\n0.049773 0.972602 0.425884 Hg\n0.555076 0.513301 0.053994 Hg\n0.290701 0.326173 0.332183 Hg\n0.021547 0.474723 0.447729 Hg\n0.521547 0.525277 0.552271 Hg\n0.055076 0.486699 0.946006 Hg\n0.479408 0.348663 0.373308 As\n0.602629 0.689795 0.717737 As\n0.979408 0.651337 0.626692 As\n0.102629 0.310205 0.282263 As\n0.242601 0.323960 0.743943 I\n0.312725 0.708408 0.911595 I\n0.040286 0.885960 0.064574 I\n0.742601 0.676040 0.256057 I\n0.540286 0.114040 0.935426 I\n0.812725 0.291592 0.088405 I\n0.808162 0.119587 0.630127 I\n0.308162 0.880413 0.369873 I\n",
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{
"id": "mp-530146",
"created_at": "2022-09-04T14:48:19.928361Z",
"structure_string": "Mg12 Al24 O48\n1.0\n2.885372 -4.997611 0.000000\n2.885372 4.997611 0.000000\n0.000000 0.000000 28.334062\nMg Al O\n12 24 48\ndirect\n0.333333 0.666667 0.977107 Mg\n0.666667 0.333333 0.999149 Mg\n0.666667 0.333333 0.810473 Mg\n0.000000 0.000000 0.832113 Mg\n0.000000 0.000000 0.645031 Mg\n0.333333 0.666667 0.479478 Mg\n0.666667 0.333333 0.688977 Mg\n0.666667 0.333333 0.312911 Mg\n0.000000 0.000000 0.520875 Mg\n0.000000 0.000000 0.145921 Mg\n0.333333 0.666667 0.354392 Mg\n0.666667 0.333333 0.186955 Mg\n0.828465 0.656931 0.917018 Al\n0.828465 0.171535 0.917018 Al\n0.164119 0.328237 0.749567 Al\n0.343069 0.171535 0.917018 Al\n0.164119 0.835881 0.749567 Al\n0.333333 0.666667 0.857105 Al\n0.333333 0.666667 0.666495 Al\n0.500053 0.000106 0.583496 Al\n0.671763 0.835881 0.749567 Al\n0.500053 0.499947 0.583496 Al\n0.666667 0.333333 0.500148 Al\n0.833185 0.666369 0.416840 Al\n0.999894 0.499947 0.583496 Al\n0.833185 0.166815 0.416840 Al\n0.667402 0.833701 0.250282 Al\n0.000000 0.000000 0.333764 Al\n0.166299 0.332598 0.250282 Al\n0.333631 0.166815 0.416840 Al\n0.166299 0.833701 0.250282 Al\n0.005352 0.502676 0.083756 Al\n0.333333 0.666667 0.167643 Al\n0.497324 0.994648 0.083756 Al\n0.497324 0.502676 0.083756 Al\n0.000000 0.000000 0.021553 Al\n0.513818 0.486182 0.953305 O\n0.666667 0.333333 0.880036 O\n0.513818 0.027636 0.953305 O\n0.972364 0.486182 0.953305 O\n0.846396 0.153604 0.785381 O\n0.680325 0.840163 0.879130 O\n0.000000 0.000000 0.955945 O\n0.159837 0.319675 0.879130 O\n0.000000 0.000000 0.713465 O\n0.846396 0.692792 0.785381 O\n0.159837 0.840163 0.879130 O\n0.307208 0.153604 0.785381 O\n0.184991 0.815009 0.622731 O\n0.041763 0.520882 0.711244 O\n0.479118 0.958237 0.711244 O\n0.333333 0.666667 0.791876 O\n0.333333 0.666667 0.548537 O\n0.184991 0.369983 0.622731 O\n0.479118 0.520882 0.711244 O\n0.630017 0.815009 0.622731 O\n0.517968 0.482032 0.455959 O\n0.369789 0.184895 0.544003 O\n0.815105 0.630211 0.544003 O\n0.517968 0.035937 0.455959 O\n0.666667 0.333333 0.618901 O\n0.666667 0.333333 0.381801 O\n0.815105 0.184895 0.544003 O\n0.964063 0.482032 0.455959 O\n0.851342 0.148658 0.289151 O\n0.703084 0.851542 0.377028 O\n0.000000 0.000000 0.214940 O\n0.148458 0.296916 0.377028 O\n0.000000 0.000000 0.451406 O\n0.851342 0.702683 0.289151 O\n0.148458 0.851542 0.377028 O\n0.297317 0.148658 0.289151 O\n0.185759 0.814241 0.123302 O\n0.035548 0.517774 0.210379 O\n0.482226 0.964452 0.210379 O\n0.333333 0.666667 0.284620 O\n0.333333 0.666667 0.048052 O\n0.185759 0.371518 0.123302 O\n0.482226 0.517774 0.210379 O\n0.628482 0.814241 0.123302 O\n0.339020 0.169510 0.045589 O\n0.830490 0.660980 0.045589 O\n0.666667 0.333333 0.115849 O\n0.830490 0.169510 0.045589 O\n",
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{
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"structure_string": "K2 V26 O40\n1.0\n7.641358 0.000000 0.000000\n0.365628 8.577296 0.000000\n3.309098 0.447753 12.467955\nK V O\n2 26 40\ndirect\n0.000689 0.800306 0.190852 K\n0.999311 0.199694 0.809148 K\n0.798845 0.861214 0.972403 V\n0.810629 0.829861 0.669318 V\n0.822659 0.603166 0.855095 V\n0.460786 0.915223 0.896899 V\n0.546155 0.689596 0.504867 V\n0.542529 0.878127 0.296924 V\n0.538760 0.491099 0.706308 V\n0.545507 0.282671 0.900550 V\n0.803851 0.260546 0.574398 V\n0.806311 0.468101 0.365915 V\n0.179219 0.797599 0.748145 V\n0.183416 0.995803 0.544930 V\n0.188551 0.571700 0.934316 V\n0.816584 0.004197 0.455070 V\n0.820781 0.202401 0.251855 V\n0.811449 0.428300 0.065684 V\n0.196149 0.739454 0.425602 V\n0.193689 0.531899 0.634085 V\n0.454493 0.717329 0.099450 V\n0.453845 0.310404 0.495133 V\n0.461240 0.508901 0.293692 V\n0.457471 0.121873 0.703076 V\n0.539214 0.084777 0.103101 V\n0.189371 0.170139 0.330682 V\n0.177341 0.396834 0.144905 V\n0.201155 0.138786 0.027597 V\n0.915566 0.839870 0.809809 O\n0.605406 0.734791 0.944513 O\n0.589139 0.941682 0.746081 O\n0.746498 0.399330 0.925324 O\n0.736700 0.805758 0.531598 O\n0.739198 0.611735 0.723134 O\n0.259272 0.790822 0.876813 O\n0.255793 0.006170 0.678048 O\n0.392581 0.863088 0.455482 O\n0.411479 0.462325 0.856598 O\n0.390112 0.664386 0.654969 O\n0.659365 0.274397 0.724338 O\n0.659739 0.865811 0.126747 O\n0.655470 0.657350 0.346547 O\n0.659920 0.057631 0.942410 O\n0.672575 0.459364 0.529700 O\n0.913525 0.446642 0.213846 O\n0.922105 0.647647 0.989360 O\n0.919456 0.054827 0.596404 O\n0.919614 0.250050 0.404595 O\n0.086475 0.553358 0.786154 O\n0.080544 0.945173 0.403596 O\n0.080386 0.749950 0.595405 O\n0.077895 0.352353 0.010640 O\n0.340080 0.942369 0.057590 O\n0.327425 0.540636 0.470300 O\n0.340635 0.725603 0.275662 O\n0.340261 0.134189 0.873253 O\n0.344530 0.342650 0.653453 O\n0.588521 0.537675 0.143402 O\n0.609888 0.335614 0.345031 O\n0.607419 0.136912 0.544518 O\n0.744207 0.993830 0.321952 O\n0.740728 0.209178 0.123187 O\n0.253502 0.600670 0.074676 O\n0.260802 0.388265 0.276866 O\n0.263300 0.194242 0.468402 O\n0.394594 0.265209 0.055487 O\n0.410861 0.058318 0.253919 O\n0.084434 0.160130 0.190191 O\n",
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{
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{
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{
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"nsites": 105,
"nelements": 1,
"elements": [
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],
"chemical_system": "B",
"density": 2.3062306481269723,
"density_atomic": 0.12846587358103978,
"volume": 817.3376872244841,
"volume_molar": 4.687735810398759,
"formula_full": "B105",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy": -698.50363198,
"energy_per_atom": -6.652415542666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -698.50363198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1900035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.473000Z",
"spacegroup": 166
}
]
}