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{
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{
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{
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"structure_string": "Ba2 Y1 Ru1 O6\n1.0\n0.000000 4.226901 4.226901\n4.226901 0.000000 4.226901\n4.226901 4.226901 0.000000\nBa Y Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ru\n0.734858 0.734858 0.265142 O\n0.734858 0.265142 0.734858 O\n0.265142 0.734858 0.265142 O\n0.734858 0.265142 0.265142 O\n0.265142 0.265142 0.734858 O\n0.265142 0.734858 0.734858 O\n",
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{
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{
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{
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"structure_string": "Zn4 H32 N8 O40\n1.0\n27.323568 0.000000 0.000000\n0.000000 5.387946 0.000000\n0.000000 3.217064 5.344818\nZn H N O\n4 32 8 40\ndirect\n0.374902 0.689596 0.783152 Zn\n0.874902 0.310404 0.716848 Zn\n0.625098 0.310404 0.216848 Zn\n0.125098 0.689596 0.283152 Zn\n0.331167 0.174319 0.923758 H\n0.831167 0.825681 0.576242 H\n0.668833 0.825681 0.076242 H\n0.168833 0.174319 0.423758 H\n0.287538 0.403453 0.831233 H\n0.787538 0.596547 0.668767 H\n0.712462 0.596547 0.168767 H\n0.212462 0.403453 0.331233 H\n0.440917 0.706653 0.433165 H\n0.940917 0.293347 0.066835 H\n0.559083 0.293347 0.566835 H\n0.059083 0.706653 0.933165 H\n0.413789 0.408635 0.581445 H\n0.913789 0.591365 0.918555 H\n0.586211 0.591365 0.418555 H\n0.086211 0.408635 0.081445 H\n0.391174 0.248137 0.229692 H\n0.891174 0.751863 0.270308 H\n0.608826 0.751863 0.770308 H\n0.108826 0.248137 0.729692 H\n0.446221 0.314766 0.119016 H\n0.946221 0.685234 0.380984 H\n0.553779 0.685234 0.880984 H\n0.053779 0.314766 0.619016 H\n0.319299 0.648995 0.152424 H\n0.819299 0.351005 0.347576 H\n0.680701 0.351005 0.847576 H\n0.180701 0.648995 0.652424 H\n0.370677 0.740643 0.201174 H\n0.870677 0.259357 0.298826 H\n0.629323 0.259357 0.798826 H\n0.129323 0.740643 0.701174 H\n0.295355 0.118082 0.491991 N\n0.795355 0.881918 0.008009 N\n0.704645 0.881918 0.508009 N\n0.204645 0.118082 0.991991 N\n0.474736 0.997584 0.737595 N\n0.974736 0.002416 0.762405 N\n0.525264 0.002416 0.262405 N\n0.025264 0.997584 0.237595 N\n0.323417 0.383780 0.823853 O\n0.823417 0.616220 0.676147 O\n0.676583 0.616220 0.176147 O\n0.176583 0.383780 0.323853 O\n0.407986 0.621847 0.495722 O\n0.907986 0.378153 0.004278 O\n0.592014 0.378153 0.504278 O\n0.092014 0.621847 0.995722 O\n0.410858 0.335023 0.075767 O\n0.910858 0.664977 0.424233 O\n0.589142 0.664977 0.924233 O\n0.089142 0.335023 0.575767 O\n0.346915 0.786551 0.064968 O\n0.846915 0.213449 0.435032 O\n0.653085 0.213449 0.935032 O\n0.153085 0.786551 0.564968 O\n0.269008 0.931879 0.658603 O\n0.769008 0.068121 0.841397 O\n0.730992 0.068121 0.341397 O\n0.230992 0.931879 0.158603 O\n0.278999 0.363417 0.326135 O\n0.778999 0.636583 0.173865 O\n0.721001 0.636583 0.673865 O\n0.221001 0.363417 0.826135 O\n0.341732 0.066516 0.482900 O\n0.841732 0.933484 0.017100 O\n0.658268 0.933484 0.517100 O\n0.158268 0.066516 0.982900 O\n0.500145 0.199406 0.721302 O\n0.000145 0.800594 0.778698 O\n0.499855 0.800594 0.278698 O\n0.999855 0.199406 0.221302 O\n0.492412 0.762460 0.777749 O\n0.992412 0.237540 0.722251 O\n0.507588 0.237540 0.222251 O\n0.007588 0.762460 0.277749 O\n0.427627 0.035336 0.708993 O\n0.927627 0.964664 0.791007 O\n0.572373 0.964664 0.291007 O\n0.072373 0.035336 0.208993 O\n",
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{
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"structure_string": "Y4 Al4 Au4\n1.0\n4.489342 0.000000 0.000000\n0.000000 7.228109 0.000000\n0.000000 0.000000 7.805431\nY Al Au\n4 4 4\ndirect\n0.250000 0.007635 0.303788 Y\n0.250000 0.507635 0.196212 Y\n0.750000 0.992365 0.696212 Y\n0.750000 0.492365 0.803788 Y\n0.250000 0.170557 0.923371 Al\n0.250000 0.670557 0.576629 Al\n0.750000 0.829443 0.076629 Al\n0.750000 0.329443 0.423371 Al\n0.250000 0.287060 0.596580 Au\n0.250000 0.787060 0.903420 Au\n0.750000 0.712940 0.403420 Au\n0.750000 0.212940 0.096580 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Au-Y",
"density": 8.204393248050781,
"density_atomic": 0.04737802716601762,
"volume": 253.2819688323182,
"volume_molar": 12.71083056898461,
"formula_full": "Y4 Al4 Au4",
"formula_reduced": "YAlAu",
"formula_anonymous": "ABC",
"energy": -63.68404951,
"energy_per_atom": -5.307004125833333,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.68404951,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008909,
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"updated_at": "2021-11-28T01:35:03.601000Z",
"spacegroup": 62
},
{
"id": "mp-774807",
"created_at": "2022-09-04T14:40:39.279489Z",
"structure_string": "Fe4 Sn2 P6 O24\n1.0\n8.806258 0.053054 0.037447\n4.480739 7.581291 0.037447\n4.480739 2.574510 7.130868\nFe Sn P O\n4 2 6 24\ndirect\n0.148064 0.148064 0.148064 Fe\n0.351936 0.351936 0.351936 Fe\n0.648064 0.648064 0.648064 Fe\n0.851936 0.851936 0.851936 Fe\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.040647 0.750000 0.459353 P\n0.459353 0.040647 0.750000 P\n0.750000 0.459353 0.040647 P\n0.250000 0.540647 0.959353 P\n0.540647 0.959353 0.250000 P\n0.959353 0.250000 0.540647 P\n0.114806 0.305320 0.507031 O\n0.305320 0.507031 0.114806 O\n0.060254 0.916602 0.265477 O\n0.507031 0.114806 0.305320 O\n0.007031 0.805320 0.614806 O\n0.234523 0.583398 0.439746 O\n0.265477 0.060254 0.916602 O\n0.439746 0.234523 0.583398 O\n0.194680 0.385194 0.992969 O\n0.583398 0.439746 0.234523 O\n0.083398 0.734523 0.939746 O\n0.385194 0.992969 0.194680 O\n0.614806 0.007031 0.805320 O\n0.916602 0.265477 0.060254 O\n0.416602 0.560254 0.765477 O\n0.805320 0.614806 0.007031 O\n0.560254 0.765477 0.416602 O\n0.734523 0.939746 0.083398 O\n0.765477 0.416602 0.560254 O\n0.992969 0.194680 0.385194 O\n0.492969 0.885194 0.694680 O\n0.939746 0.083398 0.734523 O\n0.694680 0.492969 0.885194 O\n0.885194 0.694680 0.492969 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-O-P-Sn",
"density": 3.620463795529881,
"density_atomic": 0.07615801265183925,
"volume": 472.70141048160065,
"volume_molar": 7.907428976029829,
"formula_full": "Fe4 Sn2 P6 O24",
"formula_reduced": "Fe2Sn(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -276.0555376,
"energy_per_atom": -7.668209377777777,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -250.5435376,
"band_gap": 0.0594000000000001,
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"total_magnetization": 18.0010348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.126000Z",
"spacegroup": 167
}
]
}