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{
"id": "mp-26838",
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"structure_string": "Mo4 P8 O28\n1.0\n8.254853 0.000000 0.000000\n0.000000 6.996723 0.000000\n0.000000 3.152893 9.249974\nMo P O\n4 8 28\ndirect\n0.726411 0.720579 0.490630 Mo\n0.773589 0.720579 0.990630 Mo\n0.273589 0.279421 0.509370 Mo\n0.226411 0.279421 0.009370 Mo\n0.590550 0.456764 0.294075 P\n0.963614 0.935510 0.204487 P\n0.909450 0.456764 0.794075 P\n0.036386 0.064490 0.795513 P\n0.536386 0.935510 0.704487 P\n0.409450 0.543236 0.705925 P\n0.463614 0.064490 0.295513 P\n0.090550 0.543236 0.205925 P\n0.927445 0.533361 0.131873 O\n0.447281 0.139301 0.655115 O\n0.093472 0.411356 0.364944 O\n0.105218 0.773714 0.206717 O\n0.101200 0.102811 0.641596 O\n0.593472 0.588644 0.135056 O\n0.672346 0.925483 0.601127 O\n0.601200 0.897189 0.858404 O\n0.898800 0.897189 0.358404 O\n0.769223 0.500534 0.881469 O\n0.230777 0.499466 0.118531 O\n0.172346 0.074517 0.898873 O\n0.394782 0.773714 0.706717 O\n0.052719 0.139301 0.155115 O\n0.406528 0.411356 0.864944 O\n0.398800 0.102811 0.141596 O\n0.730777 0.500534 0.381469 O\n0.327654 0.074517 0.398873 O\n0.827654 0.925483 0.101127 O\n0.572555 0.533361 0.631873 O\n0.072555 0.466639 0.868127 O\n0.552719 0.860699 0.344885 O\n0.947281 0.860699 0.844885 O\n0.894782 0.226286 0.793283 O\n0.605218 0.226286 0.293283 O\n0.269223 0.499466 0.618531 O\n0.427445 0.466639 0.368127 O\n0.906528 0.588644 0.635056 O\n",
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},
{
"id": "mp-644879",
"created_at": "2022-09-04T14:48:07.753006Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.990599 0.000000 0.000000\n0.000000 9.063945 0.000000\n0.000000 0.000000 9.345140\nMg Si O\n8 8 24\ndirect\n0.250000 0.272500 0.000000 Mg\n0.250000 0.902636 0.000000 Mg\n0.250000 0.772500 0.500000 Mg\n0.750000 0.597364 0.500000 Mg\n0.750000 0.727500 0.000000 Mg\n0.750000 0.097364 0.000000 Mg\n0.750000 0.227500 0.500000 Mg\n0.250000 0.402636 0.500000 Mg\n0.329397 0.591515 0.206106 Si\n0.329397 0.091515 0.293894 Si\n0.170603 0.591515 0.793894 Si\n0.829397 0.408485 0.206106 Si\n0.170603 0.091515 0.706106 Si\n0.829397 0.908485 0.293894 Si\n0.670603 0.908485 0.706106 Si\n0.670603 0.408485 0.793894 Si\n0.483292 0.552936 0.849585 O\n0.111965 0.092675 0.878683 O\n0.074760 0.235862 0.620663 O\n0.388035 0.092675 0.121317 O\n0.483292 0.052936 0.650415 O\n0.611965 0.407325 0.621317 O\n0.574760 0.764138 0.620663 O\n0.074760 0.735862 0.879337 O\n0.425240 0.235862 0.379337 O\n0.574760 0.264138 0.879337 O\n0.925240 0.264138 0.120663 O\n0.388035 0.592675 0.378683 O\n0.111965 0.592675 0.621317 O\n0.016708 0.552936 0.150415 O\n0.016708 0.052936 0.349585 O\n0.516708 0.947064 0.349585 O\n0.983292 0.947064 0.650415 O\n0.611965 0.907325 0.878683 O\n0.888035 0.907325 0.121317 O\n0.888035 0.407325 0.378683 O\n0.983292 0.447064 0.849585 O\n0.516708 0.447064 0.150415 O\n0.425240 0.735862 0.120663 O\n0.925240 0.764138 0.379337 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1547733684719965,
"density_atomic": 0.09462464050935603,
"volume": 422.7228741338784,
"volume_molar": 6.364241626264947,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -302.4057993,
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"updated_at": "2021-11-28T01:38:30.043000Z",
"spacegroup": 60
},
{
"id": "mp-1232051",
"created_at": "2022-09-04T14:48:04.593983Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n6.966365 0.000000 0.000000\n0.000000 8.565181 0.000000\n0.000000 0.000000 14.629458\nNd Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000841 0.750000 0.233364 Nd\n0.999159 0.250000 0.766636 Nd\n0.500841 0.250000 0.266636 Nd\n0.499159 0.750000 0.733364 Nd\n0.917177 0.250000 0.092544 Mg\n0.082823 0.750000 0.907456 Mg\n0.417177 0.750000 0.407456 Mg\n0.582823 0.250000 0.592544 Mg\n0.745764 0.013020 0.168787 Se\n0.254236 0.986980 0.831213 Se\n0.245764 0.986980 0.331213 Se\n0.754236 0.013020 0.668787 Se\n0.754236 0.486980 0.668787 Se\n0.245764 0.513020 0.331213 Se\n0.254236 0.513020 0.831213 Se\n0.745764 0.486980 0.168787 Se\n0.244869 0.750000 0.069083 Se\n0.755131 0.250000 0.930917 Se\n0.744869 0.250000 0.430917 Se\n0.255131 0.750000 0.569083 Se\n0.282705 0.250000 0.091850 Se\n0.717295 0.750000 0.908150 Se\n0.782705 0.750000 0.408150 Se\n0.217295 0.250000 0.591850 Se\n",
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"elements": [
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"volume": 872.9130913632526,
"volume_molar": 18.774305383700884,
"formula_full": "Nd8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
"energy": -154.53012833,
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"updated_at": "2021-11-28T01:38:26.621000Z",
"spacegroup": 62
},
{
"id": "mp-1033472",
"created_at": "2022-09-04T14:48:07.870760Z",
"structure_string": "Sr1 Mg6 Cr1 O8\n1.0\n8.635323 0.000000 0.000000\n0.000000 4.540206 0.000000\n0.000000 0.000000 4.540206\nSr Mg Cr O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259251 0.000000 0.500000 Mg\n0.740749 0.000000 0.500000 Mg\n0.259251 0.500000 -0.000000 Mg\n0.740749 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Cr\n0.273582 -0.000000 -0.000000 O\n0.726418 0.000000 0.000000 O\n0.251794 0.500000 0.500000 O\n0.748206 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cr-Mg-O-Sr",
"density": 3.8568544669086426,
"density_atomic": 0.0898856326103278,
"volume": 178.00397611221365,
"volume_molar": 6.6997812499214255,
"formula_full": "Sr1 Mg6 Cr1 O8",
"formula_reduced": "SrMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -103.99913896,
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"spacegroup": 123
},
{
"id": "mp-757464",
"created_at": "2022-09-04T14:48:07.904612Z",
"structure_string": "Li2 Nb2 P8 O24\n1.0\n7.421227 0.000000 0.000000\n-2.555177 7.002569 0.000000\n-3.277876 -2.855544 9.034307\nLi Nb P O\n2 2 8 24\ndirect\n0.277613 0.021441 0.248236 Li\n0.722387 0.978559 0.751764 Li\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.009261 0.697234 0.694165 P\n0.795940 0.257076 0.525792 P\n0.230540 0.272201 0.977398 P\n0.496113 0.683677 0.193623 P\n0.503887 0.316323 0.806377 P\n0.769460 0.727799 0.022602 P\n0.204060 0.742924 0.474208 P\n0.990739 0.302766 0.305835 P\n0.194694 0.803070 0.840472 O\n0.618002 0.299369 0.426760 O\n0.967813 0.465924 0.655647 O\n0.747107 0.093419 0.591693 O\n0.461039 0.869454 0.179127 O\n0.929726 0.224193 0.432873 O\n0.632620 0.811016 0.926821 O\n0.000279 0.161399 0.911815 O\n0.290494 0.497700 0.069169 O\n0.546354 0.650871 0.342768 O\n0.310723 0.313189 0.847155 O\n0.192607 0.286951 0.320650 O\n0.807393 0.713049 0.679350 O\n0.689277 0.686811 0.152845 O\n0.453646 0.349129 0.657232 O\n0.709506 0.502300 0.930831 O\n0.999721 0.838601 0.088185 O\n0.367380 0.188984 0.073179 O\n0.070274 0.775807 0.567127 O\n0.538961 0.130546 0.820873 O\n0.252893 0.906581 0.408307 O\n0.032187 0.534076 0.344353 O\n0.381998 0.700631 0.573240 O\n0.805306 0.196930 0.159528 O\n",
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"formula_full": "Li2 Nb2 P8 O24",
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"spacegroup": 2
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{
"id": "mp-1197415",
"created_at": "2022-09-04T14:48:07.952632Z",
"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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"formula_full": "Zn2 N12 O32",
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{
"id": "mp-1043253",
"created_at": "2022-09-04T14:48:08.019768Z",
"structure_string": "Mg2 Fe8 O12\n1.0\n1.484884 -5.063387 0.000000\n1.484884 5.063387 0.000000\n0.000000 0.000000 15.342688\nMg Fe O\n2 8 12\ndirect\n0.348210 0.651790 0.750000 Mg\n0.651790 0.348210 0.250000 Mg\n0.134550 0.865450 0.046346 Fe\n0.600343 0.399657 0.637686 Fe\n0.865450 0.134550 0.953654 Fe\n0.399657 0.600343 0.362314 Fe\n0.134550 0.865450 0.453654 Fe\n0.865450 0.134550 0.546346 Fe\n0.399657 0.600343 0.137686 Fe\n0.600343 0.399657 0.862314 Fe\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.963612 0.036388 0.835626 O\n0.036388 0.963612 0.164374 O\n0.036388 0.963612 0.335626 O\n0.963612 0.036388 0.664374 O\n0.213359 0.786641 0.915970 O\n0.786641 0.213359 0.084030 O\n0.786641 0.213359 0.415970 O\n0.213359 0.786641 0.584030 O\n0.701838 0.298162 0.750000 O\n0.298162 0.701838 0.250000 O\n",
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{
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