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{
"id": "mp-1197486",
"created_at": "2022-09-04T14:46:33.566183Z",
"structure_string": "Zn12 H40 C40 O52\n1.0\n11.577149 0.000000 0.000000\n0.000000 10.157364 0.000000\n-11.283952 0.000000 15.298436\nZn H C O\n12 40 40 52\ndirect\n0.377010 0.921641 0.131843 Zn\n0.622990 0.421641 0.368157 Zn\n0.622990 0.078359 0.868157 Zn\n0.377010 0.578359 0.631843 Zn\n0.569137 0.112575 0.307414 Zn\n0.430863 0.612575 0.192586 Zn\n0.430863 0.887425 0.692586 Zn\n0.569137 0.387425 0.807414 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.499360 0.755668 0.365616 H\n0.500640 0.255668 0.134384 H\n0.500640 0.244332 0.634384 H\n0.499360 0.744332 0.865616 H\n0.794546 0.039947 0.265122 H\n0.205454 0.539947 0.234878 H\n0.205454 0.960053 0.734878 H\n0.794546 0.460053 0.765122 H\n0.493229 0.611571 0.049907 H\n0.506771 0.111571 0.450093 H\n0.506771 0.388429 0.950093 H\n0.493229 0.888429 0.549907 H\n0.248992 0.200480 0.228719 H\n0.751008 0.700480 0.271281 H\n0.751008 0.799520 0.771281 H\n0.248992 0.299520 0.728719 H\n0.239704 0.163454 0.929873 H\n0.760296 0.663454 0.570127 H\n0.760296 0.836546 0.070127 H\n0.239704 0.336546 0.429873 H\n0.015542 0.702989 0.007169 H\n0.984458 0.202989 0.492831 H\n0.984458 0.297011 0.992831 H\n0.015542 0.797011 0.507169 H\n0.174467 0.437718 0.956161 H\n0.825533 0.937718 0.543839 H\n0.825533 0.562282 0.043839 H\n0.174467 0.062282 0.456161 H\n0.100757 0.368137 0.793150 H\n0.899243 0.868137 0.706850 H\n0.899243 0.631863 0.206850 H\n0.100757 0.131863 0.293150 H\n0.076900 0.603740 0.715050 H\n0.923100 0.103740 0.784950 H\n0.923100 0.396260 0.284950 H\n0.076900 0.896260 0.215050 H\n0.139684 0.790812 0.839658 H\n0.860316 0.290812 0.660342 H\n0.860316 0.209188 0.160342 H\n0.139684 0.709188 0.339658 H\n0.152319 0.495088 0.901438 C\n0.847681 0.995088 0.598562 C\n0.847681 0.504912 0.098562 C\n0.152319 0.004912 0.401438 C\n0.116653 0.465688 0.820659 C\n0.883347 0.965688 0.679341 C\n0.883347 0.534312 0.179341 C\n0.116653 0.034312 0.320659 C\n0.104008 0.589032 0.779754 C\n0.895992 0.089032 0.720246 C\n0.895992 0.410968 0.220246 C\n0.104008 0.910968 0.279754 C\n0.132889 0.684518 0.838721 C\n0.867111 0.184518 0.661279 C\n0.867111 0.315482 0.161279 C\n0.132889 0.815482 0.338721 C\n0.495998 0.834047 0.324049 C\n0.504002 0.334047 0.175951 C\n0.504002 0.165953 0.675951 C\n0.495998 0.665953 0.824049 C\n0.685961 0.019528 0.204816 C\n0.314039 0.519528 0.295184 C\n0.314039 0.980472 0.795184 C\n0.685961 0.480472 0.704816 C\n0.480384 0.717701 0.056462 C\n0.519616 0.217701 0.443538 C\n0.519616 0.282299 0.943538 C\n0.480384 0.782299 0.556462 C\n0.230355 0.127877 0.179427 C\n0.769645 0.627877 0.320573 C\n0.769645 0.872123 0.820573 C\n0.230355 0.372123 0.679427 C\n0.228689 0.099740 0.972650 C\n0.771311 0.599740 0.527350 C\n0.771311 0.900260 0.027350 C\n0.228689 0.400260 0.472650 C\n0.130958 0.723317 0.056327 C\n0.869042 0.223317 0.443673 C\n0.869042 0.276683 0.943673 C\n0.130958 0.776683 0.556327 C\n0.162599 0.628782 0.913514 O\n0.837401 0.128782 0.586486 O\n0.837401 0.371218 0.086486 O\n0.162599 0.871218 0.413514 O\n0.439585 0.803093 0.244319 O\n0.560415 0.303093 0.255681 O\n0.560415 0.196907 0.755681 O\n0.439585 0.696907 0.744319 O\n0.546796 0.944552 0.359124 O\n0.453204 0.444552 0.140876 O\n0.453204 0.055448 0.640876 O\n0.546796 0.555448 0.859124 O\n0.585124 0.010475 0.214367 O\n0.414876 0.510475 0.285633 O\n0.414876 0.989525 0.785633 O\n0.585124 0.489525 0.714367 O\n0.672809 0.007089 0.134777 O\n0.327191 0.507089 0.365223 O\n0.327191 0.992911 0.865223 O\n0.672809 0.492911 0.634777 O\n0.459803 0.747481 0.114162 O\n0.540197 0.247481 0.385838 O\n0.540197 0.252519 0.885838 O\n0.459803 0.752519 0.614162 O\n0.488100 0.796133 0.008434 O\n0.511900 0.296133 0.491566 O\n0.511900 0.203867 0.991566 O\n0.488100 0.703867 0.508434 O\n0.344088 0.080375 0.192041 O\n0.655912 0.580375 0.307959 O\n0.655912 0.919625 0.807959 O\n0.344088 0.419625 0.692041 O\n0.102661 0.101339 0.118246 O\n0.897339 0.601339 0.381754 O\n0.897339 0.898661 0.881754 O\n0.102661 0.398661 0.618246 O\n0.337377 0.024834 0.024517 O\n0.662623 0.524834 0.475483 O\n0.662623 0.975166 0.975483 O\n0.337377 0.475166 0.524517 O\n0.115217 0.108055 0.966647 O\n0.884783 0.608055 0.533353 O\n0.884783 0.891945 0.033353 O\n0.115217 0.391945 0.466647 O\n0.167716 0.844915 0.062990 O\n0.832284 0.344915 0.437010 O\n0.832284 0.155085 0.937010 O\n0.167716 0.655085 0.562990 O\n0.211245 0.627462 0.099430 O\n0.788755 0.127462 0.400570 O\n0.788755 0.372538 0.900570 O\n0.211245 0.872538 0.599430 O\n",
"nsites": 144,
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"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9731059958592119,
"density_atomic": 0.08004474385008978,
"volume": 1798.9938261241434,
"volume_molar": 7.52346808839622,
"formula_full": "Zn12 H40 C40 O52",
"formula_reduced": "Zn3H10C10O13",
"formula_anonymous": "A3B10C10D13",
"energy": -927.30794369,
"energy_per_atom": -6.4396384978472225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -891.58394369,
"band_gap": 3.9143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1002567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.085000Z",
"spacegroup": 14
},
{
"id": "mp-1111274",
"created_at": "2022-09-04T14:46:33.740251Z",
"structure_string": "Na2 Cu1 Pd1 F6\n1.0\n0.000000 4.131027 4.131027\n4.131027 0.000000 4.131027\n4.131027 4.131027 0.000000\nNa Cu Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n0.743022 0.256978 0.256978 F\n0.256978 0.256978 0.743022 F\n0.256978 0.743022 0.743022 F\n0.256978 0.743022 0.256978 F\n0.743022 0.256978 0.743022 F\n0.743022 0.743022 0.256978 F\n",
"nsites": 10,
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"elements": [
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"Cu",
"Pd",
"F"
],
"chemical_system": "Cu-F-Na-Pd",
"density": 3.8857481652936805,
"density_atomic": 0.07092443811298337,
"volume": 140.995124756151,
"volume_molar": 8.49092487755302,
"formula_full": "Na2 Cu1 Pd1 F6",
"formula_reduced": "Na2CuPdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.43258807,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 225
},
{
"id": "mp-1190360",
"created_at": "2022-09-04T14:46:33.762788Z",
"structure_string": "Ca4 Se4 O16\n1.0\n7.198376 0.000000 0.000000\n0.000000 6.797234 0.000000\n0.000000 5.079932 6.750391\nCa Se O\n4 4 16\ndirect\n0.350811 0.810988 0.781144 Ca\n0.149189 0.810988 0.281144 Ca\n0.649189 0.189012 0.218856 Ca\n0.850811 0.189012 0.718856 Ca\n0.338327 0.309246 0.805265 Se\n0.161673 0.309246 0.305265 Se\n0.661673 0.690754 0.194735 Se\n0.838327 0.690754 0.694735 Se\n0.499367 0.177745 0.754193 O\n0.000633 0.177745 0.254193 O\n0.500633 0.822255 0.245807 O\n0.999367 0.822255 0.745807 O\n0.155454 0.116811 0.892128 O\n0.344546 0.116811 0.392128 O\n0.844546 0.883189 0.107872 O\n0.655454 0.883189 0.607872 O\n0.399584 0.340729 0.980064 O\n0.100416 0.340729 0.480064 O\n0.600416 0.659271 0.019936 O\n0.899584 0.659271 0.519936 O\n0.289335 0.599839 0.615012 O\n0.210665 0.599839 0.115012 O\n0.710665 0.400161 0.384988 O\n0.789335 0.400161 0.884988 O\n",
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"elements": [
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"Se",
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],
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"density": 3.680857275117744,
"density_atomic": 0.07266337467429096,
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"formula_full": "Ca4 Se4 O16",
"formula_reduced": "CaSeO4",
"formula_anonymous": "ABC4",
"energy": -151.53385962,
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"updated_at": "2021-11-28T01:37:35.358000Z",
"spacegroup": 14
},
{
"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",
"nsites": 120,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.2526465109087055,
"density_atomic": 0.06559714028663365,
"volume": 1829.3480398024565,
"volume_molar": 9.180492828933732,
"formula_full": "Ca8 Al16 Si16 O80",
"formula_reduced": "CaAl2(SiO5)2",
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"energy": -867.71035284,
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"updated_at": "2021-11-28T01:37:31.744000Z",
"spacegroup": 19
},
{
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