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{
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{
"id": "mp-979967",
"created_at": "2022-09-04T14:48:07.903475Z",
"structure_string": "Yb2 Ga1 Hg1\n1.0\n0.000000 3.683002 3.683002\n3.683002 0.000000 3.683002\n3.683002 3.683002 0.000000\nYb Ga Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
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{
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"elements": [
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],
"chemical_system": "Li-Nb-O-P",
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"density_atomic": 0.07667866507086778,
"volume": 469.49174149977915,
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"formula_full": "Li2 Nb2 P8 O24",
"formula_reduced": "LiNb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.4236079,
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"spacegroup": 2
},
{
"id": "mp-557980",
"created_at": "2022-09-04T14:48:07.909022Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n12.399050 0.000000 0.000000\n0.000000 7.174622 0.000000\n0.000000 2.726751 8.991120\nCu S Br N\n4 16 4 16\ndirect\n0.832100 0.871873 0.419867 Cu\n0.167900 0.128127 0.580133 Cu\n0.332100 0.628127 0.580133 Cu\n0.667900 0.371873 0.419867 Cu\n0.923279 0.239202 0.151707 S\n0.893148 0.624575 0.758702 S\n0.423279 0.260798 0.848293 S\n0.425129 0.477765 0.310723 S\n0.393148 0.875425 0.241298 S\n0.616955 0.309850 0.977642 S\n0.106852 0.375425 0.241298 S\n0.076721 0.760798 0.848293 S\n0.574871 0.522235 0.689277 S\n0.074871 0.977765 0.310723 S\n0.883045 0.809850 0.977642 S\n0.576721 0.739202 0.151707 S\n0.383045 0.690150 0.022358 S\n0.606852 0.124575 0.758702 S\n0.925129 0.022235 0.689277 S\n0.116955 0.190150 0.022358 S\n0.161807 0.453877 0.614166 Br\n0.338193 0.953877 0.614166 Br\n0.838193 0.546123 0.385834 Br\n0.661807 0.046123 0.385834 Br\n0.987280 0.228526 0.004010 N\n0.512720 0.728526 0.004010 N\n0.445576 0.471316 0.721170 N\n0.487280 0.271474 0.995990 N\n0.377880 0.659871 0.365884 N\n0.664752 0.142720 0.908671 N\n0.122120 0.159871 0.365884 N\n0.622120 0.340129 0.634116 N\n0.945576 0.028684 0.278830 N\n0.877880 0.840129 0.634116 N\n0.054424 0.971316 0.721170 N\n0.012720 0.771474 0.995990 N\n0.835248 0.642720 0.908671 N\n0.335248 0.857280 0.091329 N\n0.554424 0.528684 0.278830 N\n0.164752 0.357280 0.091329 N\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.7216549675236776,
"density_atomic": 0.050010219542770046,
"volume": 799.8365207293473,
"volume_molar": 12.041820282051969,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy": -215.95146017,
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"spacegroup": 14
},
{
"id": "mp-1018736",
"created_at": "2022-09-04T14:48:08.757473Z",
"structure_string": "K2 Cd2 As2\n1.0\n4.621924 0.000000 0.000000\n0.000000 4.621924 0.000000\n0.000000 0.000000 8.038765\nK Cd As\n2 2 2\ndirect\n0.000000 0.500000 0.350664 K\n0.500000 0.000000 0.649336 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.793469 As\n0.500000 0.000000 0.206531 As\n",
"nsites": 6,
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"density": 4.3790494863028355,
"density_atomic": 0.03493947037789636,
"volume": 171.72555665857374,
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"formula_full": "K2 Cd2 As2",
"formula_reduced": "KCdAs",
"formula_anonymous": "ABC",
"energy": -15.903549560000002,
"energy_per_atom": -2.6505915933333335,
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"updated_at": "2021-11-28T01:38:31.533000Z",
"spacegroup": 129
},
{
"id": "mp-1100520",
"created_at": "2022-09-04T14:48:07.915106Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.094550 0.000000 0.000000\n2.296009 7.342837 0.000000\n0.558750 1.308103 8.008119\nLi Mn O\n9 7 16\ndirect\n0.506925 0.561896 0.800289 Li\n0.498668 0.813080 0.066948 Li\n0.493075 0.438104 0.199711 Li\n0.490156 0.693314 0.438927 Li\n0.509844 0.306686 0.561073 Li\n0.501332 0.186920 0.933052 Li\n0.514580 0.060928 0.317853 Li\n0.485420 0.939072 0.682147 Li\n0.000000 0.000000 0.500000 Li\n0.006202 0.627859 0.622769 Mn\n0.993798 0.372141 0.377231 Mn\n0.001271 0.876692 0.868453 Mn\n0.998729 0.123308 0.131547 Mn\n0.000000 0.500000 0.000000 Mn\n0.995682 0.752142 0.255322 Mn\n0.004318 0.247858 0.744678 Mn\n0.770414 0.463845 0.609763 O\n0.765789 0.717092 0.857875 O\n0.791700 0.331593 0.954794 O\n0.769520 0.593569 0.227382 O\n0.758790 0.230288 0.342294 O\n0.768638 0.094396 0.730684 O\n0.768552 0.965627 0.110414 O\n0.783889 0.823580 0.454063 O\n0.208300 0.668407 0.045206 O\n0.231362 0.905604 0.269316 O\n0.229586 0.536155 0.390237 O\n0.241210 0.769712 0.657706 O\n0.230480 0.406431 0.772618 O\n0.234211 0.282908 0.142125 O\n0.216111 0.176420 0.545937 O\n0.231448 0.034373 0.889586 O\n",
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"elements": [
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"density": 3.8969072881864366,
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"volume": 299.5713211142852,
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"formula_full": "Li9 Mn7 O16",
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"energy": -228.86013776,
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"spacegroup": 2
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{
"id": "mp-18762",
"created_at": "2022-09-04T14:48:07.939072Z",
"structure_string": "Na8 Co2 O6\n1.0\n2.897740 5.557834 0.000000\n-2.897740 5.557834 0.000000\n0.000000 3.352114 7.505641\nNa Co O\n8 2 6\ndirect\n0.926958 0.241625 0.935205 Na\n0.648725 0.328112 0.616413 Na\n0.098063 0.439510 0.523668 Na\n0.893545 0.476072 0.212443 Na\n0.241625 0.926958 0.435205 Na\n0.439510 0.098063 0.023668 Na\n0.328112 0.648725 0.116413 Na\n0.476072 0.893545 0.712443 Na\n0.007204 0.704893 0.813418 Co\n0.704893 0.007204 0.313418 Co\n0.685017 0.694668 0.454026 O\n0.359438 0.257595 0.268761 O\n0.006845 0.026665 0.231067 O\n0.026665 0.006845 0.731067 O\n0.257595 0.359438 0.768761 O\n0.694668 0.685017 0.954026 O\n",
"nsites": 16,
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"density": 2.732186248694869,
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"volume": 241.75906681877322,
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"formula_full": "Na8 Co2 O6",
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{
"id": "mp-1212276",
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{
"id": "mp-1074259",
"created_at": "2022-09-04T14:48:07.945455Z",
"structure_string": "Mg8 Si6\n1.0\n4.832410 0.000000 0.000000\n2.041821 7.455494 0.000000\n2.063383 2.389542 8.073091\nMg Si\n8 6\ndirect\n0.068938 0.406900 0.327605 Mg\n0.755597 0.889525 0.925814 Mg\n0.694745 0.161949 0.578572 Mg\n0.272908 0.888132 0.513779 Mg\n0.417064 0.617234 0.877480 Mg\n0.461538 0.658499 0.261132 Mg\n0.083720 0.411868 0.720612 Mg\n0.117602 0.105383 0.065245 Mg\n0.598991 0.004448 0.205524 Si\n0.644405 0.285000 0.252341 Si\n0.240403 0.023686 0.768166 Si\n0.887234 0.766514 0.402861 Si\n0.895671 0.503692 0.021366 Si\n0.611322 0.527129 0.579403 Si\n",
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"volume": 290.8573529071816,
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{
"id": "mp-1079686",
"created_at": "2022-09-04T14:48:07.950986Z",
"structure_string": "Ba1 Ho1 Co2 O6\n1.0\n3.818911 0.000000 0.000000\n0.000000 3.818911 0.000000\n0.000000 0.000000 7.857278\nBa Ho Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.756208 Co\n0.000000 0.000000 0.243792 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.788812 O\n0.000000 0.500000 0.788812 O\n0.500000 0.000000 0.211188 O\n0.000000 0.500000 0.211188 O\n",
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{
"id": "mp-1197415",
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"structure_string": "Zn2 N12 O32\n1.0\n0.000000 -8.153831 0.000000\n-7.982173 0.000000 2.420922\n-0.857706 0.000000 -11.784374\nZn N O\n2 12 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.283847 0.722917 0.087212 N\n0.216153 0.222917 0.587212 N\n0.716153 0.277083 0.912788 N\n0.783847 0.777083 0.412788 N\n0.451413 0.727286 0.085264 N\n0.048587 0.227287 0.585264 N\n0.548587 0.272713 0.914736 N\n0.951413 0.772714 0.414736 N\n0.220300 0.605296 0.139356 N\n0.279700 0.105296 0.639356 N\n0.779700 0.394704 0.860644 N\n0.720300 0.894704 0.360644 N\n0.825247 0.828550 0.945075 O\n0.674753 0.328550 0.445075 O\n0.174753 0.171450 0.054925 O\n0.325247 0.671450 0.554925 O\n0.828545 0.935522 0.876737 O\n0.671455 0.435522 0.376737 O\n0.171455 0.064478 0.123263 O\n0.328545 0.564478 0.623263 O\n0.177397 0.837988 0.875419 O\n0.322603 0.337988 0.375419 O\n0.822603 0.162012 0.124581 O\n0.677397 0.662012 0.624581 O\n0.629016 0.783898 0.695883 O\n0.870984 0.283898 0.195883 O\n0.370984 0.216102 0.304117 O\n0.129016 0.716102 0.804117 O\n0.510712 0.837913 0.042262 O\n0.989288 0.337913 0.542262 O\n0.489288 0.162087 0.957738 O\n0.010712 0.662087 0.457738 O\n0.544317 0.628466 0.121654 O\n0.955683 0.128466 0.621654 O\n0.455683 0.371534 0.878346 O\n0.044317 0.871534 0.378346 O\n0.068273 0.597188 0.139034 O\n0.431727 0.097188 0.639034 O\n0.931727 0.402812 0.860966 O\n0.568273 0.902812 0.360966 O\n0.306372 0.511580 0.185807 O\n0.193628 0.011580 0.685807 O\n0.693628 0.488420 0.814193 O\n0.806372 0.988420 0.314193 O\n",
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