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{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 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H\n0.365217 0.327145 0.413104 H\n0.634783 0.672855 0.913104 H\n0.827145 0.134783 0.663104 H\n0.172855 0.865217 0.163104 H\n0.672855 0.634783 0.086896 H\n0.327145 0.365217 0.586896 H\n0.134783 0.827145 0.336896 H\n0.865217 0.172855 0.836896 H\n0.479035 0.354544 0.341268 H\n0.520965 0.645456 0.841268 H\n0.854544 0.020965 0.591268 H\n0.145456 0.979035 0.091268 H\n0.645456 0.520965 0.158732 H\n0.354544 0.479035 0.658732 H\n0.020965 0.854544 0.408732 H\n0.979035 0.145456 0.908732 H\n0.275750 0.632436 0.495892 H\n0.724250 0.367564 0.995892 H\n0.132436 0.224250 0.745892 H\n0.867564 0.775750 0.245892 H\n0.367564 0.724250 0.004108 H\n0.632436 0.275750 0.504108 H\n0.224250 0.132436 0.254108 H\n0.775750 0.867564 0.754108 H\n0.377044 0.733027 0.532542 H\n0.622956 0.266973 0.032542 H\n0.233027 0.122956 0.782542 H\n0.766973 0.877044 0.282542 H\n0.266973 0.622956 0.967458 H\n0.733027 0.377044 0.467458 H\n0.122956 0.233027 0.217458 H\n0.877044 0.766973 0.717458 H\n0.366049 0.700670 0.419031 H\n0.633951 0.299330 0.919031 H\n0.200670 0.133951 0.669031 H\n0.799330 0.866049 0.169031 H\n0.299330 0.633951 0.080969 H\n0.700670 0.366049 0.580969 H\n0.133951 0.200670 0.330969 H\n0.866049 0.799330 0.830969 H\n0.387506 0.861009 0.175449 H\n0.612494 0.138991 0.675449 H\n0.361009 0.112494 0.425449 H\n0.638991 0.887506 0.925449 H\n0.138991 0.612494 0.324551 H\n0.861009 0.387506 0.824551 H\n0.112494 0.361009 0.574551 H\n0.887506 0.638991 0.074551 H\n0.376276 0.873022 0.318317 H\n0.623724 0.126978 0.818317 H\n0.373022 0.123724 0.568317 H\n0.626978 0.876276 0.068317 H\n0.126978 0.623724 0.181683 H\n0.873022 0.376276 0.681683 H\n0.123724 0.373022 0.431683 H\n0.876276 0.626978 0.931683 H\n0.543336 0.881475 0.253586 H\n0.456664 0.118525 0.753586 H\n0.381475 0.956664 0.503586 H\n0.618525 0.043336 0.003586 H\n0.118525 0.456664 0.246414 H\n0.881475 0.543336 0.746414 H\n0.956664 0.381475 0.496414 H\n0.043336 0.618525 0.996414 H\n0.448076 0.722889 0.256681 H\n0.551924 0.277111 0.756681 H\n0.222889 0.051924 0.506681 H\n0.777111 0.948076 0.006681 H\n0.277111 0.551924 0.243319 H\n0.722889 0.448076 0.743319 H\n0.051924 0.222889 0.493319 H\n0.948076 0.777111 0.993319 H\n0.628352 0.895501 0.576447 H\n0.371648 0.104499 0.076447 H\n0.395501 0.871648 0.826447 H\n0.604499 0.128352 0.326447 H\n0.104499 0.371648 0.923553 H\n0.895501 0.628352 0.423553 H\n0.871648 0.395501 0.173553 H\n0.128352 0.604499 0.673553 H\n0.621403 0.049869 0.495174 H\n0.378597 0.950131 0.995174 H\n0.549869 0.878597 0.745174 H\n0.450131 0.121403 0.245174 H\n0.950131 0.378597 0.004826 H\n0.049869 0.621403 0.504826 H\n0.878597 0.549869 0.254826 H\n0.121403 0.450131 0.754826 H\n0.608521 0.880390 0.434571 H\n0.391479 0.119610 0.934571 H\n0.380390 0.891479 0.684571 H\n0.619610 0.108521 0.184571 H\n0.119610 0.391479 0.065429 H\n0.880390 0.608521 0.565429 H\n0.891479 0.380390 0.315429 H\n0.108521 0.619610 0.815429 H\n0.768037 0.935935 0.490747 H\n0.231963 0.064065 0.990747 H\n0.435935 0.731963 0.740747 H\n0.564065 0.268037 0.240747 H\n0.064065 0.231963 0.009253 H\n0.935935 0.768037 0.509253 H\n0.731963 0.435935 0.259253 H\n0.268037 0.564065 0.759253 H\n0.618912 0.607953 0.388260 N\n0.381088 0.392047 0.888260 N\n0.107953 0.881088 0.638260 N\n0.892047 0.118912 0.138260 N\n0.392047 0.381088 0.111740 N\n0.607953 0.618912 0.611740 N\n0.881088 0.107953 0.361740 N\n0.118912 0.892047 0.861740 N\n0.418196 0.397324 0.386889 N\n0.581804 0.602676 0.886889 N\n0.897324 0.081804 0.636889 N\n0.102676 0.918196 0.136889 N\n0.602676 0.581804 0.113111 N\n0.397324 0.418196 0.613111 N\n0.081804 0.897324 0.363111 N\n0.918196 0.102676 0.863111 N\n0.364609 0.661311 0.485778 N\n0.635391 0.338689 0.985778 N\n0.161311 0.135391 0.735778 N\n0.838689 0.864609 0.235778 N\n0.338689 0.635391 0.014222 N\n0.661311 0.364609 0.514222 N\n0.135391 0.161311 0.264222 N\n0.864609 0.838689 0.764222 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Li",
"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-Mg-N",
"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
"volume": 1642.3951559694099,
"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
"energy_per_atom": -4.596333808351064,
"energy_above_hull": null,
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"energy_uncorrected": -855.44675597,
"band_gap": 5.4504,
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"is_magnetic": false,
"total_magnetization": 0.001258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-1244955",
"created_at": "2022-09-04T14:44:52.642959Z",
"structure_string": "Ti68 O34\n1.0\n11.545023 -0.077513 -0.067583\n-0.086170 11.067035 0.420481\n-0.070591 0.412645 10.923484\nTi O\n68 34\ndirect\n0.000315 0.908953 0.490628 Ti\n0.629850 0.779003 0.616201 Ti\n0.930563 0.602584 0.293710 Ti\n0.998241 0.427608 0.958435 Ti\n0.050327 0.177790 0.922795 Ti\n0.455483 0.290693 0.163338 Ti\n0.188019 0.222931 0.182099 Ti\n0.163234 0.972089 0.032373 Ti\n0.352572 0.866357 0.300801 Ti\n0.595673 0.671701 0.004156 Ti\n0.813212 0.853133 0.344045 Ti\n0.448493 0.599647 0.210118 Ti\n0.429468 0.100570 0.356362 Ti\n0.230205 0.741472 0.134950 Ti\n0.172066 0.314840 0.656012 Ti\n0.375059 0.995932 0.789005 Ti\n0.406385 0.840271 -0.000136 Ti\n0.228221 0.790593 0.848778 Ti\n0.935584 0.330105 0.731833 Ti\n0.819130 0.098388 0.838731 Ti\n0.055243 0.668546 0.989886 Ti\n0.342495 0.118618 0.013383 Ti\n0.128088 0.029567 0.324290 Ti\n0.359177 0.601408 0.964370 Ti\n0.065797 0.294010 0.407135 Ti\n0.612331 0.934729 0.906765 Ti\n0.772811 0.838479 0.084030 Ti\n0.978988 0.138797 0.581881 Ti\n0.946562 0.375124 0.197912 Ti\n0.693851 0.532462 0.556553 Ti\n0.908758 0.154365 0.111264 Ti\n0.385308 0.900677 0.555781 Ti\n0.407474 0.373078 0.910125 Ti\n0.465386 0.679803 0.463071 Ti\n0.052920 0.530231 0.543237 Ti\n0.632852 0.196022 0.440475 Ti\n0.685387 0.383828 0.143155 Ti\n0.218744 0.432342 0.073833 Ti\n0.559767 0.037347 0.647636 Ti\n0.656486 0.090085 0.202851 Ti\n0.213625 0.523092 0.326047 Ti\n0.539288 0.426852 0.408284 Ti\n0.693280 0.634231 0.252332 Ti\n0.177313 0.516805 0.812141 Ti\n0.821285 0.589154 0.034328 Ti\n0.040688 0.720686 0.736637 Ti\n0.997451 0.851244 0.181200 Ti\n0.321403 0.330623 0.435221 Ti\n0.561655 0.194032 0.917133 Ti\n0.873987 0.119606 0.352006 Ti\n0.404968 0.236682 0.675356 Ti\n0.462878 0.761401 0.778747 Ti\n0.976845 0.895997 0.901987 Ti\n0.631601 0.519755 0.809697 Ti\n0.788384 0.982698 0.571979 Ti\n0.248988 0.691304 0.617684 Ti\n0.836018 0.374654 0.417623 Ti\n0.138578 0.019236 0.762025 Ti\n0.240374 0.110450 0.538317 Ti\n0.761684 0.768134 0.815850 Ti\n0.131189 0.738437 0.380622 Ti\n0.561527 0.835905 0.179726 Ti\n0.868848 0.706158 0.552217 Ti\n0.795416 0.331871 0.926116 Ti\n0.431879 0.514000 0.678942 Ti\n0.876234 0.559485 0.786997 Ti\n0.598760 0.936891 0.420486 Ti\n0.679078 0.264554 0.694808 Ti\n0.177496 0.417230 0.490370 O\n0.971162 0.541777 0.113399 O\n0.741016 0.644046 0.685892 O\n0.052952 0.281921 0.067089 O\n0.066214 0.194476 0.739172 O\n0.555602 0.344437 0.013372 O\n0.649473 0.093784 0.794147 O\n0.987133 0.015102 0.041287 O\n0.171434 0.877523 0.234108 O\n0.308614 0.376919 0.756064 O\n0.209252 0.200586 0.367466 O\n0.286105 0.575291 0.148394 O\n0.099300 0.008565 0.590628 O\n0.302240 0.764467 0.456019 O\n0.678407 0.356527 0.512836 O\n0.835768 0.177601 0.673844 O\n0.497191 0.973692 0.262214 O\n0.293711 0.289970 0.024122 O\n0.123756 0.396886 0.239816 O\n0.349685 0.142256 0.191277 O\n0.464398 0.019836 0.952150 O\n0.796045 0.920175 0.902252 O\n0.065391 0.728361 0.552747 O\n0.324059 0.636641 0.779356 O\n0.471194 0.272089 0.355268 O\n0.289415 0.993199 0.415790 O\n0.435925 0.379575 0.561192 O\n0.597857 0.591049 0.394220 O\n0.775505 0.415750 0.737293 O\n0.959199 0.967248 0.312232 O\n0.921816 0.763867 0.044735 O\n0.873662 0.540406 0.473995 O\n0.654462 0.971710 0.082471 O\n0.384507 0.518562 0.371269 O\n",
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 4.5267370074769175,
"density_atomic": 0.07319381881858388,
"volume": 1393.5602984838692,
"volume_molar": 8.227663014723015,
"formula_full": "Ti68 O34",
"formula_reduced": "Ti2O",
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"energy": -878.4296557599998,
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"updated_at": "2021-11-28T01:36:47.336000Z",
"spacegroup": 1
},
{
"id": "mp-1182812",
"created_at": "2022-09-04T14:46:34.082115Z",
"structure_string": "Ca8 Al16 Si16 O80\n1.0\n9.116214 0.000000 0.000000\n0.000000 14.036848 0.000000\n0.000000 0.000000 14.295924\nCa Al Si O\n8 16 16 80\ndirect\n0.137155 0.830256 0.617296 Ca\n0.362845 0.169744 0.117296 Ca\n0.862845 0.330256 0.882704 Ca\n0.637155 0.669744 0.382704 Ca\n0.886863 0.632861 0.080543 Ca\n0.613137 0.367139 0.580543 Ca\n0.113137 0.132861 0.419457 Ca\n0.386863 0.867139 0.919457 Ca\n0.241818 0.751088 0.429698 Al\n0.258182 0.248912 0.929698 Al\n0.758182 0.251088 0.070302 Al\n0.741818 0.748912 0.570302 Al\n0.247396 0.240513 0.637758 Al\n0.252604 0.759487 0.137758 Al\n0.752604 0.740513 0.862242 Al\n0.747396 0.259487 0.362242 Al\n0.903592 0.463939 0.649032 Al\n0.596408 0.536061 0.149032 Al\n0.096408 0.963939 0.850968 Al\n0.403592 0.036061 0.350968 Al\n0.892173 0.971125 0.146104 Al\n0.607827 0.028875 0.646104 Al\n0.107827 0.471125 0.353896 Al\n0.392173 0.528875 0.853896 Al\n0.000744 0.812625 0.000701 Si\n0.499256 0.187375 0.500701 Si\n0.999256 0.312625 0.499299 Si\n0.500744 0.687375 0.999299 Si\n0.506772 0.379348 0.000145 Si\n0.993228 0.620652 0.500145 Si\n0.493228 0.879348 0.499855 Si\n0.006772 0.120652 0.999855 Si\n0.855464 0.898161 0.713611 Si\n0.644536 0.101839 0.213611 Si\n0.144536 0.398161 0.786389 Si\n0.355464 0.601839 0.286389 Si\n0.853883 0.407224 0.219574 Si\n0.646117 0.592776 0.719574 Si\n0.146117 0.907224 0.280426 Si\n0.353883 0.092776 0.780426 Si\n0.895336 0.733010 0.947421 O\n0.604664 0.266990 0.447421 O\n0.104664 0.233010 0.552579 O\n0.395336 0.766990 0.052579 O\n0.916048 0.240761 0.423920 O\n0.583952 0.759239 0.923920 O\n0.083952 0.740761 0.076080 O\n0.416048 0.259239 0.576080 O\n0.380380 0.295795 0.016135 O\n0.119620 0.704205 0.516135 O\n0.619620 0.795795 0.483865 O\n0.880380 0.204205 0.983865 O\n0.329874 0.828567 0.510819 O\n0.170126 0.171433 0.010819 O\n0.670126 0.328567 0.989181 O\n0.829874 0.671433 0.489181 O\n0.122756 0.864791 0.931173 O\n0.377244 0.135209 0.431173 O\n0.877244 0.364791 0.568827 O\n0.622756 0.635209 0.068827 O\n0.104432 0.384408 0.442750 O\n0.395568 0.615592 0.942750 O\n0.895568 0.884408 0.057250 O\n0.604432 0.115592 0.557250 O\n0.030700 0.915339 0.743828 O\n0.469300 0.084661 0.243828 O\n0.969300 0.415339 0.756172 O\n0.530700 0.584661 0.256172 O\n0.017906 0.435289 0.252026 O\n0.482094 0.564711 0.752026 O\n0.982094 0.935289 0.247974 O\n0.517906 0.064711 0.747974 O\n0.284085 0.993193 0.830323 O\n0.215915 0.006807 0.330323 O\n0.715915 0.493193 0.669677 O\n0.784085 0.506807 0.169677 O\n0.286731 0.502754 0.321450 O\n0.213269 0.497246 0.821450 O\n0.713269 0.002754 0.178550 O\n0.786731 0.997246 0.678550 O\n0.249137 0.871323 0.193222 O\n0.250863 0.128677 0.693222 O\n0.750863 0.371323 0.306778 O\n0.749137 0.628677 0.806778 O\n0.230761 0.344752 0.703020 O\n0.269239 0.655248 0.203020 O\n0.769239 0.844752 0.796980 O\n0.730761 0.155248 0.296980 O\n0.997064 0.554414 0.593353 O\n0.502936 0.445586 0.093353 O\n0.002936 0.054414 0.906647 O\n0.497064 0.945586 0.406647 O\n0.978407 0.071953 0.100052 O\n0.521593 0.928047 0.600052 O\n0.021593 0.571953 0.399948 O\n0.478407 0.428047 0.899948 O\n0.876484 0.823095 0.623058 O\n0.623516 0.176905 0.123058 O\n0.123516 0.323095 0.876942 O\n0.376484 0.676905 0.376942 O\n0.862343 0.322154 0.142780 O\n0.637657 0.677846 0.642780 O\n0.137657 0.822154 0.357220 O\n0.362343 0.177846 0.857220 O\n0.474022 0.014742 0.014762 O\n0.025978 0.985258 0.514762 O\n0.525978 0.514742 0.485238 O\n0.974022 0.485258 0.985238 O\n0.415595 0.533980 0.532900 O\n0.084405 0.466020 0.032900 O\n0.584405 0.033980 0.967100 O\n0.915595 0.966020 0.467100 O\n0.318740 0.769923 0.760955 O\n0.181260 0.230077 0.260955 O\n0.681260 0.269923 0.739045 O\n0.818740 0.730077 0.239045 O\n0.225469 0.705344 0.761529 O\n0.274531 0.294656 0.261529 O\n0.774531 0.205344 0.738471 O\n0.725469 0.794656 0.238471 O\n",
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"elements": [
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],
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