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{
"id": "mp-1221989",
"created_at": "2022-09-04T14:39:08.409806Z",
"structure_string": "Na4 Cd7 N30 O36\n1.0\n6.984072 -9.935379 0.000000\n6.984072 9.935379 0.000000\n-7.149768 0.000000 9.816814\nNa Cd N O\n4 7 30 36\ndirect\n0.001617 0.001617 0.506176 Na\n0.001617 0.506176 0.001617 Na\n0.506176 0.001617 0.001617 Na\n0.522033 0.522033 0.522033 Na\n0.969845 0.969845 0.753650 Cd\n0.969845 0.753650 0.969845 Cd\n0.753650 0.969845 0.969845 Cd\n0.234823 0.234823 0.234823 Cd\n0.997898 0.997898 0.236332 Cd\n0.236332 0.997898 0.997898 Cd\n0.997898 0.236332 0.997898 Cd\n0.262375 0.262375 0.999063 N\n0.262375 0.999063 0.262375 N\n0.999063 0.262375 0.262375 N\n0.733946 0.003920 0.733946 N\n0.003920 0.733946 0.733946 N\n0.733946 0.733946 0.003920 N\n0.001484 0.738384 0.264884 N\n0.738384 0.264884 0.001484 N\n0.264884 0.001484 0.738384 N\n0.738384 0.001484 0.264884 N\n0.264884 0.738384 0.001484 N\n0.001484 0.264884 0.738384 N\n0.466398 0.733739 0.733739 N\n0.266006 0.531097 0.266006 N\n0.733739 0.466398 0.733739 N\n0.531097 0.266006 0.266006 N\n0.266006 0.266006 0.531097 N\n0.733739 0.733739 0.466398 N\n0.343358 0.343358 0.996826 N\n0.343358 0.996826 0.343358 N\n0.996826 0.343358 0.343358 N\n0.646300 0.991744 0.646300 N\n0.991744 0.646300 0.646300 N\n0.646300 0.646300 0.991744 N\n0.173879 0.173879 0.001232 N\n0.173878 0.001232 0.173879 N\n0.001232 0.173879 0.173879 N\n0.828678 0.014777 0.828678 N\n0.014777 0.828678 0.828678 N\n0.828678 0.828678 0.014777 N\n0.001731 0.698637 0.152074 O\n0.698637 0.152074 0.001731 O\n0.152074 0.001731 0.698637 O\n0.698637 0.001731 0.152074 O\n0.152074 0.698637 0.001731 O\n0.001731 0.152074 0.698637 O\n0.527835 0.849896 0.849896 O\n0.311318 0.463750 0.311318 O\n0.849896 0.527835 0.849896 O\n0.463750 0.311318 0.311318 O\n0.311318 0.311318 0.463750 O\n0.849896 0.849896 0.527835 O\n0.000260 0.672625 0.322072 O\n0.672625 0.322072 0.000260 O\n0.322072 0.000260 0.672625 O\n0.672625 0.000260 0.322072 O\n0.322072 0.672625 0.000260 O\n0.000260 0.322072 0.672625 O\n0.341510 0.667941 0.667941 O\n0.328853 0.655247 0.328853 O\n0.667941 0.341510 0.667941 O\n0.655247 0.328853 0.328853 O\n0.328853 0.328853 0.655247 O\n0.667941 0.667941 0.341510 O\n0.003307 0.852130 0.317525 O\n0.852130 0.317525 0.003307 O\n0.317525 0.003307 0.852130 O\n0.852130 0.003307 0.317525 O\n0.317525 0.852130 0.003307 O\n0.003307 0.317525 0.852130 O\n0.542771 0.700322 0.700322 O\n0.151535 0.463177 0.151535 O\n0.700322 0.542771 0.700322 O\n0.463177 0.151535 0.151535 O\n0.151535 0.151535 0.463177 O\n0.700322 0.700322 0.542771 O\n",
"nsites": 77,
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"elements": [
"Na",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-N-Na-O",
"density": 2.285389615864443,
"density_atomic": 0.05651933203099149,
"volume": 1362.3657115724272,
"volume_molar": 10.655010495697034,
"formula_full": "Na4 Cd7 N30 O36",
"formula_reduced": "Na4Cd7(N5O6)6",
"formula_anonymous": "A4B7C30D36",
"energy": -489.57545424000006,
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"updated_at": "2021-11-28T01:34:38.186000Z",
"spacegroup": 160
},
{
"id": "mp-770371",
"created_at": "2022-09-04T14:39:08.411520Z",
"structure_string": "Li4 Ti3 Mn2 Fe3 O16\n1.0\n2.953437 5.187335 0.000000\n-2.953437 5.187335 0.000000\n0.000000 0.350066 9.591464\nLi Ti Mn Fe O\n4 3 2 3 16\ndirect\n0.667768 0.667768 0.107426 Li\n0.988185 0.988185 0.011110 Li\n0.997470 0.997470 0.501709 Li\n0.334012 0.334012 0.600305 Li\n0.331670 0.831349 0.786173 Ti\n0.831349 0.331670 0.786173 Ti\n0.176936 0.176936 0.284063 Ti\n0.669314 0.669314 0.513811 Mn\n0.337657 0.337657 0.017097 Mn\n0.827303 0.827303 0.785506 Fe\n0.181044 0.662637 0.289849 Fe\n0.662637 0.181044 0.289849 Fe\n0.341705 0.837291 0.403912 O\n0.521002 0.521002 0.658079 O\n0.655686 0.655686 0.894049 O\n0.999933 0.999933 0.687216 O\n0.009648 0.009648 0.197517 O\n0.837291 0.341705 0.403912 O\n0.515053 0.954533 0.656017 O\n0.954533 0.515053 0.656017 O\n0.153803 0.153803 0.888682 O\n0.833236 0.833236 0.404735 O\n0.045404 0.478177 0.156181 O\n0.478177 0.045404 0.156181 O\n0.326257 0.326257 0.398401 O\n0.166017 0.666835 0.896044 O\n0.489609 0.489609 0.166105 O\n0.666835 0.166017 0.896044 O\n",
"nsites": 28,
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"elements": [
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"Ti",
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"O"
],
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"density": 3.982056701916015,
"density_atomic": 0.0952732822871231,
"volume": 293.8914176969046,
"volume_molar": 6.320912448309696,
"formula_full": "Li4 Ti3 Mn2 Fe3 O16",
"formula_reduced": "Li4Ti3Mn2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.45099107,
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"spacegroup": 8
},
{
"id": "mp-1095586",
"created_at": "2022-09-04T14:39:08.412457Z",
"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
"nsites": 12,
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"elements": [
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"Ga",
"H"
],
"chemical_system": "Ga-H-Li",
"density": 1.9312979730079598,
"density_atomic": 0.08647702119895184,
"volume": 138.76518679329172,
"volume_molar": 6.963862395474131,
"formula_full": "Li2 Ga2 H8",
"formula_reduced": "LiGaH4",
"formula_anonymous": "ABC4",
"energy": -39.53150096,
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"updated_at": "2021-11-28T01:34:40.261000Z",
"spacegroup": 63
},
{
"id": "mp-1020724",
"created_at": "2022-09-04T14:39:08.413669Z",
"structure_string": "Na14 Al8 P18 O64\n1.0\n14.223634 0.000000 0.000000\n0.000000 14.223634 0.000000\n0.000000 0.000000 6.237383\nNa Al P O\n14 8 18 64\ndirect\n0.923031 0.259025 0.592268 Na\n0.576969 0.759025 0.907732 Na\n0.076969 0.740975 0.592268 Na\n0.423031 0.240975 0.907732 Na\n0.740975 0.923031 0.407732 Na\n0.240975 0.576969 0.092268 Na\n0.259025 0.076969 0.407732 Na\n0.759025 0.423031 0.092268 Na\n0.000000 0.500000 0.815384 Na\n0.500000 0.000000 0.684616 Na\n0.500000 0.000000 0.184616 Na\n0.000000 0.500000 0.315384 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.820859 0.122122 0.137133 Al\n0.679141 0.622122 0.362867 Al\n0.179141 0.877878 0.137133 Al\n0.320859 0.377878 0.362867 Al\n0.877878 0.820859 0.862867 Al\n0.377878 0.679141 0.637133 Al\n0.122122 0.179141 0.862867 Al\n0.622122 0.320859 0.637133 Al\n0.127722 0.242042 0.350081 P\n0.372278 0.742042 0.149919 P\n0.872278 0.757958 0.350081 P\n0.627722 0.257958 0.149919 P\n0.757958 0.127722 0.649919 P\n0.257958 0.372278 0.850081 P\n0.242042 0.872278 0.649919 P\n0.742042 0.627722 0.850081 P\n0.961791 0.299637 0.100539 P\n0.538209 0.799637 0.399461 P\n0.038209 0.700363 0.100539 P\n0.461791 0.200363 0.399461 P\n0.700363 0.961791 0.899461 P\n0.200363 0.538209 0.600539 P\n0.299637 0.038209 0.899461 P\n0.799637 0.461791 0.600539 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.927066 0.398983 0.060897 O\n0.572934 0.898983 0.439103 O\n0.072934 0.601017 0.060897 O\n0.427066 0.101017 0.439103 O\n0.601017 0.927066 0.939103 O\n0.101017 0.572934 0.560897 O\n0.398983 0.072934 0.939103 O\n0.898983 0.427066 0.560897 O\n0.041937 0.313645 0.288130 O\n0.458063 0.813645 0.211870 O\n0.958063 0.686355 0.288130 O\n0.541937 0.186355 0.211870 O\n0.686355 0.041937 0.711870 O\n0.186355 0.458063 0.788130 O\n0.313645 0.958063 0.711870 O\n0.813645 0.541937 0.788130 O\n0.887505 0.235991 0.204022 O\n0.612495 0.735991 0.295978 O\n0.112495 0.764009 0.204022 O\n0.387505 0.264009 0.295978 O\n0.764009 0.887505 0.795978 O\n0.264009 0.612495 0.704022 O\n0.235991 0.112495 0.795978 O\n0.735991 0.387505 0.704022 O\n0.010903 0.255967 0.906588 O\n0.489097 0.755967 0.593412 O\n0.989097 0.744033 0.906588 O\n0.510903 0.244033 0.593412 O\n0.744033 0.010903 0.093412 O\n0.244033 0.489097 0.406588 O\n0.255967 0.989097 0.093412 O\n0.755967 0.510903 0.406588 O\n0.211476 0.304881 0.379291 O\n0.288524 0.804881 0.120709 O\n0.788524 0.695119 0.379291 O\n0.711476 0.195119 0.120709 O\n0.695119 0.211476 0.620709 O\n0.195119 0.288524 0.879291 O\n0.304881 0.788524 0.620709 O\n0.804881 0.711476 0.879291 O\n0.096468 0.192818 0.557150 O\n0.403532 0.692818 0.942850 O\n0.903532 0.807182 0.557150 O\n0.596468 0.307182 0.942850 O\n0.807182 0.096468 0.442850 O\n0.307182 0.403532 0.057150 O\n0.192818 0.903532 0.442850 O\n0.692818 0.596468 0.057150 O\n0.137300 0.168714 0.171636 O\n0.362700 0.668714 0.328364 O\n0.862700 0.831286 0.171636 O\n0.637300 0.331286 0.328364 O\n0.831286 0.137300 0.828364 O\n0.331286 0.362700 0.671636 O\n0.168714 0.862700 0.828364 O\n0.668714 0.637300 0.671636 O\n0.931648 0.052253 0.152503 O\n0.568352 0.552253 0.347497 O\n0.068352 0.947747 0.152503 O\n0.431648 0.447747 0.347497 O\n0.947747 0.931648 0.847497 O\n0.447747 0.568352 0.652503 O\n0.052253 0.068352 0.847497 O\n0.552253 0.431648 0.652503 O\n",
"nsites": 104,
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"elements": [
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"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P",
"density": 2.788670254929091,
"density_atomic": 0.0824156692940858,
"volume": 1261.8959585087434,
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"formula_full": "Na14 Al8 P18 O64",
"formula_reduced": "Na7Al4P9O32",
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"energy": -759.5859362399999,
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"spacegroup": 114
},
{
"id": "mp-1211907",
"created_at": "2022-09-04T14:39:08.418941Z",
"structure_string": "Mg10 Cr2 Si8 O36\n1.0\n5.333645 0.000000 0.000000\n-2.647664 4.670994 0.000000\n-0.169142 -0.263317 29.478535\nMg Cr Si O\n10 2 8 36\ndirect\n0.991841 0.382030 0.468322 Mg\n0.650807 0.035507 0.716738 Mg\n0.002910 0.682145 0.716518 Mg\n0.997488 0.365796 0.965298 Mg\n0.649804 0.338713 0.216915 Mg\n0.325422 0.357098 0.716407 Mg\n0.333756 0.031367 0.468193 Mg\n0.002458 0.043193 0.216697 Mg\n0.651601 0.711860 0.965025 Mg\n0.325934 0.690961 0.216797 Mg\n0.259613 0.973780 0.970701 Cr\n0.602445 0.637195 0.464131 Cr\n0.660601 0.027045 0.311309 Si\n0.328173 0.023208 0.622009 Si\n0.994973 0.358998 0.622005 Si\n0.992561 0.354059 0.122374 Si\n0.659241 0.357148 0.811142 Si\n0.326412 0.692480 0.810963 Si\n0.326982 0.361679 0.311292 Si\n0.326269 0.019396 0.122245 Si\n0.626733 0.054397 0.938623 O\n0.176548 0.685441 0.104164 O\n0.655207 0.353057 0.755203 O\n0.682145 0.022008 0.496328 O\n0.996973 0.354974 0.178161 O\n0.980662 0.011106 0.745619 O\n0.994848 0.183031 0.330399 O\n0.960924 0.725912 0.495271 O\n0.675698 0.690030 0.187948 O\n0.321643 0.687290 0.755094 O\n0.658230 0.204912 0.103339 O\n0.314042 0.733999 0.001138 O\n0.672533 0.706151 0.687685 O\n0.332025 0.027769 0.677828 O\n0.505317 0.025319 0.829279 O\n0.332975 0.024144 0.178079 O\n0.027217 0.745076 0.931347 O\n0.184582 0.213913 0.603768 O\n0.997108 0.364437 0.677817 O\n0.642806 0.394592 0.432071 O\n0.139196 0.166723 0.103613 O\n0.138662 0.690743 0.603454 O\n0.944012 0.993292 0.440523 O\n0.655974 0.027300 0.255492 O\n0.019901 0.026999 0.001582 O\n0.661135 0.167293 0.603303 O\n0.319666 0.357163 0.255486 O\n0.358540 0.695548 0.434214 O\n0.611293 0.325592 0.994074 O\n0.993618 0.536084 0.829660 O\n0.506420 0.206950 0.330177 O\n0.482877 0.515155 0.829843 O\n0.976416 0.691989 0.245861 O\n0.340635 0.339713 0.938838 O\n0.372944 0.412950 0.503256 O\n0.483205 0.695294 0.329381 O\n",
"nsites": 56,
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],
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"formula_full": "Mg10 Cr2 Si8 O36",
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},
{
"id": "mp-866200",
"created_at": "2022-09-04T14:39:08.420907Z",
"structure_string": "Li2 Sm1 Tl1\n1.0\n0.000000 3.475553 3.475553\n3.475553 0.000000 3.475553\n3.475553 3.475553 0.000000\nLi Sm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n",
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{
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