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{
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"structure_string": "La6 Ta2 Cl12 O8\n1.0\n12.878475 -0.000000 0.000000\n-6.439238 11.153086 0.000000\n-0.000000 -0.000000 4.010105\nLa Ta Cl O\n6 2 12 8\ndirect\n0.281442 0.396008 0.250000 La\n0.718557 0.603992 0.749999 La\n0.603992 0.885434 0.250000 La\n0.396008 0.114566 0.749999 La\n0.114566 0.718558 0.250000 La\n0.885434 0.281442 0.749999 La\n0.666666 0.333333 0.250000 Ta\n0.333333 0.666667 0.749999 Ta\n0.101572 0.245713 0.749999 Cl\n0.898427 0.754287 0.250000 Cl\n0.144141 0.898428 0.749999 Cl\n0.855859 0.101572 0.250000 Cl\n0.754287 0.855860 0.749999 Cl\n0.245713 0.144141 0.250000 Cl\n0.626529 0.072294 0.749999 Cl\n0.373470 0.927706 0.250000 Cl\n0.445764 0.373471 0.749999 Cl\n0.554235 0.626530 0.250000 Cl\n0.927706 0.554236 0.749999 Cl\n0.072294 0.445765 0.250000 Cl\n0.507682 0.200484 0.250000 O\n0.492317 0.799516 0.749999 O\n0.799516 0.307199 0.250000 O\n0.200484 0.692801 0.749999 O\n0.692801 0.492318 0.250000 O\n0.307199 0.507683 0.749999 O\n0.333333 0.666667 0.250000 O\n0.666666 0.333333 0.749999 O\n",
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"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.887475 -0.000000 0.000000\n-3.443738 5.616626 2.007859\n-0.000000 -0.042118 11.930733\nCr Co Ni S\n8 3 1 16\ndirect\n0.999636 0.499272 0.001093 Cr\n0.500173 0.500347 0.499481 Cr\n0.750770 0.001538 0.249208 Cr\n0.249904 -0.000192 0.750595 Cr\n0.750770 0.500023 0.249208 Cr\n0.249904 0.499501 0.750595 Cr\n0.249254 0.500023 0.249208 Cr\n0.749598 0.499501 0.750595 Cr\n0.687455 0.874911 0.937634 Co\n0.187528 0.875055 0.437417 Co\n0.812493 0.124985 0.562523 Co\n0.312490 0.124980 0.062531 Ni\n0.883097 0.744460 0.872443 S\n0.383233 0.744697 0.372069 S\n0.883097 0.266192 0.872443 S\n0.383233 0.266467 0.372069 S\n0.122321 0.744643 0.633037 S\n0.622211 0.744422 0.133368 S\n0.139316 0.255716 0.627885 S\n0.377780 0.255561 0.866659 S\n0.616399 0.255716 0.627885 S\n0.116698 0.255587 0.127716 S\n0.616399 0.732799 0.627885 S\n0.116698 0.733394 0.127716 S\n0.861464 0.744697 0.372069 S\n0.877832 0.255663 0.366506 S\n0.638890 0.255587 0.127716 S\n0.361364 0.744460 0.872443 S\n",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.032463 -0.000000 0.000000\n0.000000 4.715338 0.093047\n-0.000000 -0.026260 10.107099\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478412 0.781860 Fe\n0.250000 0.521589 0.218141 Fe\n0.250000 0.950129 0.716737 Cu\n0.750000 0.049871 0.283263 Cu\n0.750000 0.576628 0.094460 P\n0.250000 0.084584 0.405783 P\n0.750000 0.915416 0.594217 P\n0.250000 0.423372 0.905540 P\n0.959761 0.703095 0.163172 O\n0.540238 0.703095 0.163172 O\n0.450756 0.229872 0.332573 O\n0.049244 0.229872 0.332573 O\n0.250000 0.759363 0.400176 O\n0.750000 0.800555 0.451530 O\n0.250000 0.199446 0.548471 O\n0.250000 0.749042 0.906384 O\n0.950755 0.770129 0.667427 O\n0.549244 0.770129 0.667427 O\n0.459761 0.296905 0.836829 O\n0.040239 0.296905 0.836829 O\n0.750000 0.250959 0.093617 O\n0.750000 0.711797 0.951776 O\n0.750000 0.240638 0.599825 O\n0.250000 0.288204 0.048224 O\n",
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"formula_full": "Er6 O2 F20",
"formula_reduced": "Er3OF10",
"formula_anonymous": "AB3C10",
"energy_above_hull": 0.1918418803571427,
"spacegroup": 225
},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1081056526705124,
"density_atomic": 0.08305295331105557,
"volume": 337.1343086998062,
"volume_molar": 7.2509652214840195,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-116884",
"created_at": "2022-09-04T14:38:44.872913Z",
"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
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"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.076457109985726,
"density_atomic": 0.08374040034705135,
"volume": 334.3666842283723,
"volume_molar": 7.191440135277607,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4369668714285715,
"spacegroup": 33
}
]
}