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{
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{
"id": "mp-1205447",
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"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
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{
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"updated_at": "2021-11-28T01:34:41.697000Z",
"spacegroup": 2
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
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"spacegroup": 166
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 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H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 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"formula_full": "Na16 H112 C8 O80",
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"energy": -1181.90403158,
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"spacegroup": 61
},
{
"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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"formula_full": "Ba12 Ca12 Mo8 N32",
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},
{
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