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{
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"structure_string": "K4 Mo4 P4 O24\n1.0\n7.599617 -0.017960 -3.239292\n-2.220949 7.267867 -3.239292\n0.018858 0.025419 9.572671\nK Mo P O\n4 4 4 24\ndirect\n0.088531 0.338531 0.250000 K\n0.661469 0.911469 0.250001 K\n0.338531 0.088531 0.750000 K\n0.911470 0.661469 0.750001 K\n0.401282 0.598719 0.750000 Mo\n0.848719 0.151282 0.750000 Mo\n0.598718 0.401282 0.250000 Mo\n0.151282 0.848719 0.250000 Mo\n0.241093 0.491093 0.982185 P\n0.758908 0.508908 0.017815 P\n0.491093 0.241093 0.482185 P\n0.508908 0.758908 0.517815 P\n0.607599 0.683652 0.412200 O\n0.029559 0.396343 0.857890 O\n0.538453 0.671669 0.642111 O\n0.603658 0.970442 0.642111 O\n0.328331 0.461548 0.857890 O\n0.271452 0.695399 0.087801 O\n0.029944 0.906262 0.094593 O\n0.728548 0.304601 0.912199 O\n0.811669 0.435351 0.405407 O\n0.093738 0.970056 0.405407 O\n0.564649 0.188331 0.094593 O\n0.970057 0.093739 0.905407 O\n0.188332 0.564649 0.594593 O\n0.906262 0.029944 0.594593 O\n0.316349 0.392402 0.087801 O\n0.435351 0.811669 0.905407 O\n0.461548 0.328331 0.357890 O\n0.396343 0.029559 0.357890 O\n0.671669 0.538453 0.142111 O\n0.683652 0.607599 0.912200 O\n0.695400 0.271452 0.587801 O\n0.392402 0.316349 0.587801 O\n0.970442 0.603658 0.142111 O\n0.304601 0.728548 0.412199 O\n",
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"volume": 153.58828910581698,
"volume_molar": 6.166201973885363,
"formula_full": "H5 C7 S1 N1 O1",
"formula_reduced": "H5C7SNO",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 5.342271116666667,
"spacegroup": 1
},
{
"id": "jvasp-99114",
"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O-P",
"density": 3.0486189943245976,
"density_atomic": 0.09051022641688407,
"volume": 331.4542586803617,
"volume_molar": 6.653547337581967,
"formula_full": "Nd2 P2 H10 C2 O14",
"formula_reduced": "NdPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 3.2295254333333334,
"spacegroup": 2
}
]
}