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{
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{
"id": "mp-1228693",
"created_at": "2022-09-04T14:39:07.166982Z",
"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
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"elements": [
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],
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"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
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"band_gap": 2.2313,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
},
{
"id": "mp-1213240",
"created_at": "2022-09-04T14:39:07.177521Z",
"structure_string": "Mg8 Al16 Si8 O40\n1.0\n0.000000 0.000000 -5.447895\n-7.995336 -12.290773 0.000000\n-7.995336 12.290773 0.000000\nMg Al Si O\n8 16 8 40\ndirect\n0.780773 0.739399 0.040878 Mg\n0.780773 0.260601 0.959122 Mg\n0.219227 0.959122 0.260601 Mg\n0.719227 0.760601 0.459122 Mg\n0.219227 0.040878 0.739399 Mg\n0.719227 0.239399 0.540878 Mg\n0.280773 0.540878 0.239399 Mg\n0.280773 0.459122 0.760601 Mg\n0.699738 0.482980 0.581200 Al\n0.699738 0.517020 0.418800 Al\n0.300262 0.418800 0.517020 Al\n0.800262 0.017020 0.918800 Al\n0.300262 0.581200 0.482980 Al\n0.800262 0.982980 0.081200 Al\n0.199738 0.081200 0.982980 Al\n0.199738 0.918800 0.017020 Al\n0.743862 0.559949 0.097770 Al\n0.743862 0.440051 0.902230 Al\n0.256138 0.902230 0.440051 Al\n0.756138 0.940051 0.402230 Al\n0.256138 0.097770 0.559949 Al\n0.756138 0.059949 0.597770 Al\n0.243862 0.597770 0.059949 Al\n0.243862 0.402230 0.940051 Al\n0.879503 0.583238 0.799736 Si\n0.879503 0.416762 0.200264 Si\n0.120497 0.200264 0.416762 Si\n0.620497 0.916762 0.700264 Si\n0.120497 0.799736 0.583238 Si\n0.620497 0.083238 0.299736 Si\n0.379503 0.299736 0.083238 Si\n0.379503 0.700264 0.916762 Si\n0.877413 0.560233 0.684134 O\n0.877413 0.439767 0.315866 O\n0.122587 0.315866 0.439767 O\n0.622587 0.939767 0.815866 O\n0.122587 0.684134 0.560233 O\n0.622587 0.060233 0.184134 O\n0.377413 0.184134 0.060233 O\n0.377413 0.815866 0.939767 O\n0.648285 0.648652 0.866196 O\n0.648285 0.351348 0.133804 O\n0.351715 0.133804 0.351348 O\n0.851715 0.851348 0.633804 O\n0.351715 0.866196 0.648652 O\n0.851715 0.148652 0.366196 O\n0.148285 0.366196 0.148652 O\n0.148285 0.633804 0.851348 O\n0.947736 0.659112 0.099844 O\n0.947736 0.340888 0.900156 O\n0.052264 0.900156 0.340888 O\n0.552264 0.840888 0.400156 O\n0.052264 0.099844 0.659112 O\n0.552264 0.159112 0.599844 O\n0.447736 0.599844 0.159112 O\n0.447736 0.400156 0.840888 O\n0.890868 0.850519 0.016548 O\n0.890868 0.149481 0.983452 O\n0.109132 0.983452 0.149481 O\n0.609132 0.649481 0.483452 O\n0.109132 0.016548 0.850519 O\n0.609132 0.350519 0.516548 O\n0.390868 0.516548 0.350519 O\n0.390868 0.483452 0.649481 O\n0.909468 0.475515 0.811042 O\n0.909468 0.524485 0.188958 O\n0.090532 0.188958 0.524485 O\n0.590532 0.024485 0.688958 O\n0.090532 0.811042 0.475515 O\n0.590532 0.975515 0.311042 O\n0.409468 0.311042 0.975515 O\n0.409468 0.688958 0.024485 O\n",
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 2.3120391580478397,
"density_atomic": 0.06724466819353032,
"volume": 1070.716860298631,
"volume_molar": 8.955566176143906,
"formula_full": "Mg8 Al16 Si8 O40",
"formula_reduced": "MgAl2SiO5",
"formula_anonymous": "ABC2D5",
"energy": -508.33618796,
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"updated_at": "2021-11-28T01:34:26.254000Z",
"spacegroup": 68
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{
"id": "mp-1201086",
"created_at": "2022-09-04T14:39:07.195084Z",
"structure_string": "Fe4 Se8 O24\n1.0\n10.041153 0.000000 0.000000\n0.000000 6.633905 0.000000\n0.000000 0.083749 8.178440\nFe Se O\n4 8 24\ndirect\n0.506324 0.552026 0.302134 Fe\n0.006324 0.447974 0.197866 Fe\n0.493676 0.447974 0.697866 Fe\n0.993676 0.552026 0.802134 Fe\n0.916505 0.940477 0.220285 Se\n0.416505 0.059523 0.279715 Se\n0.083495 0.059523 0.779715 Se\n0.583495 0.940477 0.720285 Se\n0.710855 0.407889 0.021521 Se\n0.210855 0.592111 0.478479 Se\n0.289145 0.592111 0.978479 Se\n0.789145 0.407889 0.521521 Se\n0.034069 0.753749 0.230138 O\n0.534069 0.246251 0.269862 O\n0.965931 0.246251 0.769862 O\n0.465931 0.753749 0.730138 O\n0.850898 0.978861 0.404152 O\n0.350898 0.021139 0.095848 O\n0.149102 0.021139 0.595848 O\n0.649102 0.978861 0.904152 O\n0.002935 0.147152 0.149747 O\n0.502935 0.852848 0.350253 O\n0.997065 0.852848 0.850253 O\n0.497065 0.147152 0.649747 O\n0.624512 0.598831 0.114406 O\n0.124512 0.401169 0.385594 O\n0.375488 0.401169 0.885594 O\n0.875488 0.598831 0.614406 O\n0.871669 0.521334 0.003334 O\n0.371669 0.478666 0.496666 O\n0.128331 0.478666 0.996666 O\n0.628331 0.521334 0.503334 O\n0.663090 0.437617 0.821743 O\n0.163090 0.562383 0.678257 O\n0.336910 0.562383 0.178257 O\n0.836910 0.437617 0.321743 O\n",
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"elements": [
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],
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"volume": 544.7826958504195,
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"formula_full": "Fe4 Se8 O24",
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"formula_anonymous": "AB2C6",
"energy": -224.59292739,
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"spacegroup": 14
},
{
"id": "mp-1226788",
"created_at": "2022-09-04T14:39:07.305889Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n-2.947913 2.972904 5.621362\n2.947913 -2.972904 5.621362\n2.947913 2.972904 -5.621362\nCd Ge As P\n2 2 2 2\ndirect\n0.869700 0.619700 0.250000 Cd\n0.630300 0.880300 0.750000 Cd\n0.369870 0.119870 0.250000 Ge\n0.130130 0.380130 0.750000 Ge\n0.250000 0.473127 0.223127 As\n0.750000 0.026873 0.276873 As\n0.467074 0.250000 0.717074 P\n0.032926 0.750000 0.782926 P\n",
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],
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"density": 4.903373004818047,
"density_atomic": 0.0405969021107787,
"volume": 197.05937113551224,
"volume_molar": 14.833990888189197,
"formula_full": "Cd2 Ge2 As2 P2",
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"energy": -31.89964959,
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"updated_at": "2021-11-28T01:34:36.887000Z",
"spacegroup": 24
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{
"id": "mp-1201604",
"created_at": "2022-09-04T14:39:07.288087Z",
"structure_string": "Cd16 B8 O32\n1.0\n0.000000 7.072445 7.072445\n7.072445 0.000000 7.072445\n7.072445 7.072445 0.000000\nCd B O\n16 8 32\ndirect\n0.045400 0.454600 0.045400 Cd\n0.454600 0.045400 0.454600 Cd\n0.204600 0.795400 0.204600 Cd\n0.795400 0.204600 0.795400 Cd\n0.045400 0.045400 0.454600 Cd\n0.454600 0.454600 0.045400 Cd\n0.204600 0.204600 0.795400 Cd\n0.795400 0.795400 0.204600 Cd\n0.454600 0.045400 0.045400 Cd\n0.045400 0.454600 0.454600 Cd\n0.795400 0.204600 0.204600 Cd\n0.204600 0.795400 0.795400 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.442688 0.852437 0.852437 B\n0.852437 0.442688 0.852437 B\n0.852437 0.852437 0.442688 B\n0.852437 0.852437 0.852437 B\n0.807312 0.397563 0.397563 B\n0.397563 0.807312 0.397563 B\n0.397563 0.397563 0.807312 B\n0.397563 0.397563 0.397563 B\n0.994879 0.717456 0.847425 O\n0.717456 0.994879 0.440241 O\n0.847425 0.440241 0.994879 O\n0.440241 0.847425 0.717456 O\n0.255121 0.532544 0.402575 O\n0.532544 0.255121 0.809759 O\n0.402575 0.809759 0.255121 O\n0.809759 0.402575 0.532544 O\n0.847425 0.994879 0.717456 O\n0.440241 0.717456 0.994879 O\n0.994879 0.847425 0.440241 O\n0.717456 0.440241 0.847425 O\n0.402575 0.255121 0.532544 O\n0.809759 0.532544 0.255121 O\n0.255121 0.402575 0.809759 O\n0.532544 0.809759 0.402575 O\n0.717456 0.847425 0.994879 O\n0.994879 0.440241 0.717456 O\n0.440241 0.994879 0.847425 O\n0.847425 0.717456 0.440241 O\n0.532544 0.402575 0.255121 O\n0.255121 0.809759 0.532544 O\n0.809759 0.255121 0.402575 O\n0.402575 0.532544 0.809759 O\n0.532015 0.155995 0.155995 O\n0.155995 0.532015 0.155995 O\n0.155995 0.155995 0.532015 O\n0.155995 0.155995 0.155995 O\n0.717985 0.094005 0.094005 O\n0.094005 0.717985 0.094005 O\n0.094005 0.094005 0.717985 O\n0.094005 0.094005 0.094005 O\n",
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"formula_full": "Cd16 B8 O32",
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"energy": -323.54568539,
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"updated_at": "2021-11-28T01:34:44.134000Z",
"spacegroup": 203
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{
"id": "mp-1034314",
"created_at": "2022-09-04T14:39:07.324157Z",
"structure_string": "Na1 Mg14 Ga1 O16\n1.0\n8.542859 0.000000 -0.000000\n0.000000 8.542859 0.000000\n0.000000 0.000000 4.289638\nNa Mg Ga O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244920 0.500000 Mg\n0.000000 0.755080 0.500000 Mg\n0.500000 0.246144 0.500000 Mg\n0.500000 0.753856 0.500000 Mg\n0.244920 -0.000000 0.500000 Mg\n0.246144 0.500000 0.500000 Mg\n0.755080 -0.000000 0.500000 Mg\n0.753856 0.500000 0.500000 Mg\n0.244598 0.244598 -0.000000 Mg\n0.244598 0.755402 -0.000000 Mg\n0.755402 0.244598 0.000000 Mg\n0.755402 0.755402 -0.000000 Mg\n0.500000 0.500000 -0.000000 Ga\n0.266553 -0.000000 -0.000000 O\n0.263658 0.500000 0.000000 O\n0.733447 -0.000000 -0.000000 O\n0.736342 0.500000 -0.000000 O\n0.251462 0.251462 0.500000 O\n0.251462 0.748538 0.500000 O\n0.748538 0.251462 0.500000 O\n0.748538 0.748538 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266553 -0.000000 O\n0.000000 0.733447 -0.000000 O\n0.500000 0.263658 0.000000 O\n0.500000 0.736342 0.000000 O\n",
"nsites": 32,
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"volume": 313.0596682255079,
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"formula_full": "Na1 Mg14 Ga1 O16",
"formula_reduced": "NaMg14GaO16",
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"energy": -198.78696721,
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"spacegroup": 123
},
{
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