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"structure_string": "Mn4 P4 O16\n1.0\n0.000007 0.000005 4.925377\n6.051778 -0.000010 0.000008\n-0.000016 9.874851 0.000010\nMn P O\n4 4 16\ndirect\n0.422369 0.750009 0.211024 Mn\n0.077655 0.750002 0.711023 Mn\n0.922360 0.250005 0.288964 Mn\n0.577589 0.250005 0.788952 Mn\n0.413423 0.249999 0.101544 P\n0.086574 0.250000 0.601544 P\n0.913407 0.750001 0.398449 P\n0.586601 0.750000 0.898447 P\n0.723704 0.249998 0.123568 O\n0.776296 0.249999 0.623566 O\n0.223710 0.749998 0.376421 O\n0.276293 0.749998 0.876421 O\n0.141594 0.249998 0.447828 O\n0.358405 0.249999 0.947827 O\n0.858418 0.749998 0.552178 O\n0.641593 0.749999 0.052177 O\n0.269605 0.050119 0.171426 O\n0.230401 0.050122 0.671427 O\n0.269604 0.449878 0.171427 O\n0.230398 0.449877 0.671429 O\n0.730402 0.550108 0.828589 O\n0.769600 0.550117 0.328590 O\n0.769597 0.949884 0.328591 O\n0.730401 0.949887 0.828588 O\n",
"nsites": 24,
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"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.3828672640230777,
"density_atomic": 0.0815376563128552,
"volume": 294.3425293941907,
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"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
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"energy_uncorrected": -178.35890595,
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"updated_at": "2021-11-28T01:35:49.327000Z",
"spacegroup": 62
},
{
"id": "mp-1097605",
"created_at": "2022-09-04T14:42:28.749235Z",
"structure_string": "Al1 Tc2 W1\n1.0\n-4.724389 5.317431 7.542137\n4.724389 -5.317431 7.542137\n4.724389 5.317431 -7.542137\nAl Tc W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.265678 0.265678 Tc\n0.000000 0.734322 0.734322 Tc\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
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"Tc",
"W"
],
"chemical_system": "Al-Tc-W",
"density": 0.8913558403239428,
"density_atomic": 0.0052778624829023625,
"volume": 757.8825732875764,
"volume_molar": 114.10188839722002,
"formula_full": "Al1 Tc2 W1",
"formula_reduced": "AlTc2W",
"formula_anonymous": "ABC2",
"energy": -22.51058881,
"energy_per_atom": -5.6276472025,
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"energy_uncorrected": -22.51058881,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:53.453000Z",
"spacegroup": 71
},
{
"id": "mp-1196593",
"created_at": "2022-09-04T14:42:28.762846Z",
"structure_string": "K8 Si16 Sb4 O44\n1.0\n10.971207 0.000000 0.000000\n0.000000 6.513000 0.000000\n0.000000 3.036702 15.400383\nK Si Sb O\n8 16 4 44\ndirect\n0.527195 0.291903 0.930108 K\n0.972805 0.291903 0.430108 K\n0.472805 0.708097 0.069892 K\n0.027195 0.708097 0.569892 K\n0.908602 0.304086 0.919661 K\n0.591398 0.304086 0.419661 K\n0.091398 0.695914 0.080339 K\n0.408602 0.695914 0.580339 K\n0.290042 0.528054 0.288277 Si\n0.209958 0.528054 0.788277 Si\n0.709958 0.471946 0.711723 Si\n0.790042 0.471946 0.211723 Si\n0.078458 0.842128 0.318015 Si\n0.421542 0.842128 0.818015 Si\n0.921542 0.157872 0.681985 Si\n0.578458 0.157872 0.181985 Si\n0.266001 0.090466 0.410019 Si\n0.233999 0.090466 0.910019 Si\n0.733999 0.909534 0.589981 Si\n0.766001 0.909534 0.089981 Si\n0.475475 0.849301 0.344246 Si\n0.024525 0.849301 0.844246 Si\n0.524525 0.150699 0.655754 Si\n0.975475 0.150699 0.155754 Si\n0.281716 0.272183 0.098110 Sb\n0.218284 0.272183 0.598110 Sb\n0.718284 0.727817 0.901890 Sb\n0.781716 0.727817 0.401890 Sb\n0.403360 0.694629 0.290438 O\n0.096640 0.694629 0.790438 O\n0.596640 0.305371 0.709562 O\n0.903360 0.305371 0.209562 O\n0.316071 0.324483 0.366165 O\n0.183929 0.324483 0.866165 O\n0.683929 0.675517 0.633835 O\n0.816071 0.675517 0.133835 O\n0.284916 0.471843 0.193037 O\n0.215084 0.471843 0.693037 O\n0.715084 0.528157 0.806963 O\n0.784916 0.528157 0.306963 O\n0.161241 0.640885 0.306884 O\n0.338759 0.640885 0.806884 O\n0.838759 0.359115 0.693116 O\n0.661241 0.359115 0.193116 O\n0.973683 0.774789 0.390435 O\n0.526317 0.774789 0.890435 O\n0.026317 0.225211 0.609565 O\n0.473683 0.225211 0.109565 O\n0.021390 0.937895 0.221704 O\n0.478610 0.937895 0.721704 O\n0.978610 0.062105 0.778296 O\n0.521390 0.062105 0.278296 O\n0.161836 0.031178 0.343571 O\n0.338164 0.031178 0.843571 O\n0.838164 0.968822 0.656429 O\n0.661836 0.968822 0.156429 O\n0.210525 0.063214 0.507343 O\n0.289475 0.063214 0.007343 O\n0.789475 0.936786 0.492657 O\n0.710525 0.936786 0.992657 O\n0.383039 0.930795 0.413493 O\n0.116961 0.930795 0.913493 O\n0.616961 0.069205 0.586507 O\n0.883039 0.069205 0.086507 O\n0.585679 0.728672 0.401418 O\n0.914321 0.728672 0.901418 O\n0.414321 0.271328 0.598582 O\n0.085679 0.271328 0.098582 O\n0.707467 0.486422 0.987837 O\n0.792533 0.486422 0.487837 O\n0.292533 0.513578 0.012163 O\n0.207467 0.513578 0.512163 O\n",
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"elements": [
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"O"
],
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"density": 2.947281979821907,
"density_atomic": 0.06542827756026882,
"volume": 1100.441623786866,
"volume_molar": 9.204186606399267,
"formula_full": "K8 Si16 Sb4 O44",
"formula_reduced": "K2Si4SbO11",
"formula_anonymous": "AB2C4D11",
"energy": -531.0028005199999,
"energy_per_atom": -7.375038896111111,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:48.798000Z",
"spacegroup": 14
}
]
}