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{
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"structure_string": "K6 Sc2 Si4 O14\n1.0\n2.826282 -4.895265 0.000000\n2.826282 4.895265 -0.000000\n-0.000000 0.000000 13.793198\nK Sc Si O\n6 2 4 14\ndirect\n0.333333 0.666666 0.592787 K\n0.000000 0.000000 0.750000 K\n0.666666 0.333333 0.407213 K\n0.333333 0.666666 0.907213 K\n0.666666 0.333333 0.092787 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.128868 Si\n0.666666 0.333333 0.871132 Si\n0.333333 0.666666 0.371132 Si\n0.666666 0.333333 0.628868 Si\n0.174448 0.348896 0.407920 O\n0.825551 0.174448 0.592080 O\n0.825551 0.174448 0.907920 O\n0.174448 0.825551 0.092080 O\n0.825551 0.651104 0.592080 O\n0.348896 0.174448 0.907920 O\n0.348896 0.174448 0.592080 O\n0.651104 0.825551 0.092080 O\n0.174448 0.348896 0.092080 O\n0.174448 0.825551 0.407920 O\n0.825551 0.651104 0.907920 O\n0.666666 0.333333 0.750000 O\n0.651104 0.825551 0.407920 O\n0.333333 0.666666 0.250000 O\n",
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"structure_string": "Mg4 Bi6 O16\n1.0\n3.449887 -5.975379 -0.000000\n3.449887 5.975379 0.000000\n0.000000 0.000000 8.929896\nMg Bi O\n4 6 16\ndirect\n0.666667 0.333333 0.974511 Mg\n0.333333 0.666667 0.474511 Mg\n0.666667 0.333333 0.648401 Mg\n0.333333 0.666667 0.148400 Mg\n0.167416 0.334832 0.764424 Bi\n0.832585 0.167416 0.264424 Bi\n0.334832 0.167416 0.264424 Bi\n0.832585 0.665169 0.264424 Bi\n0.665169 0.832585 0.764424 Bi\n0.167416 0.832585 0.764424 Bi\n0.473205 0.526795 0.617562 O\n0.946411 0.473206 0.117562 O\n0.333333 0.666667 0.908789 O\n0.000000 0.000000 0.136257 O\n0.000000 0.000000 0.636257 O\n0.526795 0.473205 0.117562 O\n0.053590 0.526795 0.617562 O\n0.197861 0.802139 0.330861 O\n0.197861 0.395722 0.330861 O\n0.395722 0.197861 0.830861 O\n0.802139 0.197861 0.830861 O\n0.473206 0.946411 0.617562 O\n0.604279 0.802140 0.330861 O\n0.802140 0.604279 0.830861 O\n0.526795 0.053590 0.117562 O\n0.666667 0.333333 0.408789 O\n",
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"structure_string": "Zn6 P4 O16\n1.0\n0.000000 4.930331 0.039510\n9.314353 0.000000 0.000000\n0.000000 -4.899345 -6.524862\nZn P O\n6 4 16\ndirect\n0.832547 0.370621 0.840851 Zn\n0.167451 0.870621 0.659149 Zn\n0.167452 0.629379 0.159149 Zn\n0.832548 0.129379 0.340851 Zn\n0.000000 0.000000 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.661641 0.816286 0.160649 P\n0.338358 0.316287 0.339351 P\n0.661641 0.683713 0.660649 P\n0.338357 0.183713 0.839351 P\n0.941221 0.678134 0.626899 O\n0.680680 0.120972 0.031668 O\n0.319319 0.620972 0.468331 O\n0.941222 0.821865 0.126899 O\n0.058777 0.321865 0.373101 O\n0.058776 0.178135 0.873101 O\n0.779769 0.912671 0.348248 O\n0.395209 0.159791 0.304556 O\n0.220230 0.087328 0.651752 O\n0.779768 0.587328 0.848248 O\n0.604790 0.659791 0.195444 O\n0.680679 0.379027 0.531668 O\n0.395209 0.340209 0.804556 O\n0.604789 0.840209 0.695444 O\n0.220230 0.412671 0.151752 O\n0.319319 0.879027 0.968331 O\n",
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"created_at": "2022-09-04T14:37:42.293827Z",
"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Si",
"N"
],
"chemical_system": "Ba-Ca-N-Si",
"density": 4.60519726211273,
"density_atomic": 0.057014616305496715,
"volume": 456.0234144291412,
"volume_molar": 10.562450736723475,
"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 3.2730911884615383,
"spacegroup": 15
},
{
"id": "jvasp-59485",
"created_at": "2022-09-04T14:37:44.891182Z",
"updated_at": "2022-09-04T14:37:44.891202Z",
"structure_string": "Mn6 Al20\n1.0\n3.766152 -6.523166 0.000000\n3.766152 6.523166 0.000000\n-0.000000 0.000000 7.814368\nMn Al\n6 20\ndirect\n0.121746 0.243492 0.250000 Mn\n0.878254 0.121745 0.750000 Mn\n0.243492 0.121746 0.750000 Mn\n0.756508 0.878254 0.250000 Mn\n0.121745 0.878254 0.250000 Mn\n0.878254 0.756508 0.750000 Mn\n0.600123 0.800062 0.564959 Al\n0.399876 0.199938 0.064959 Al\n0.800062 0.600123 0.435041 Al\n0.800062 0.199938 0.064959 Al\n0.800062 0.600123 0.064959 Al\n0.199938 0.800062 0.935041 Al\n0.600123 0.800062 0.935041 Al\n0.399876 0.199938 0.435041 Al\n0.800062 0.199938 0.435041 Al\n0.457105 0.542894 0.250000 Al\n0.542895 0.085790 0.750000 Al\n0.199938 0.399876 0.564959 Al\n0.085790 0.542895 0.250000 Al\n0.914210 0.457105 0.750000 Al\n0.542894 0.457105 0.750000 Al\n0.457105 0.914210 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.199938 0.399876 0.935041 Al\n0.199938 0.800062 0.564959 Al\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 3.7593969503032216,
"density_atomic": 0.06771629969388075,
"volume": 383.9548250205041,
"volume_molar": 8.893192314440945,
"formula_full": "Mn6 Al20",
"formula_reduced": "Mn3Al10",
"formula_anonymous": "A3B10",
"energy_above_hull": 2.7791184403183022,
"spacegroup": 194
}
]
}