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{
"id": "mp-1025185",
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{
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{
"id": "mp-28382",
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"structure_string": "K16 Zn4 O12\n1.0\n-7.038594 0.000000 0.000000\n3.025269 8.474429 0.000000\n-0.129531 -2.522346 -10.899519\nK Zn O\n16 4 12\ndirect\n0.364251 0.088365 0.117101 K\n0.778432 0.343521 0.982349 K\n0.155256 0.121805 0.622202 K\n0.844744 0.878195 0.377798 K\n0.688702 0.644494 0.580424 K\n0.885045 0.134336 0.203832 K\n0.114955 0.865664 0.796168 K\n0.621619 0.093814 0.668684 K\n0.378381 0.906186 0.331316 K\n0.983479 0.447647 0.703774 K\n0.016521 0.552353 0.296226 K\n0.502602 0.530109 0.199943 K\n0.497398 0.469891 0.800057 K\n0.311298 0.355506 0.419576 K\n0.221568 0.656479 0.017651 K\n0.635749 0.911635 0.882899 K\n0.163787 0.233140 0.938859 Zn\n0.836213 0.766860 0.061141 Zn\n0.288048 0.722022 0.559147 Zn\n0.711952 0.277978 0.440853 Zn\n0.363976 0.690550 0.714960 O\n0.074631 0.803011 0.535754 O\n0.925369 0.196989 0.464246 O\n0.439690 0.678652 0.418389 O\n0.560310 0.321348 0.581611 O\n0.140067 0.361085 0.097343 O\n0.859933 0.638915 0.902657 O\n0.392555 0.162806 0.894821 O\n0.607445 0.837194 0.105179 O\n0.636024 0.309450 0.285040 O\n0.057682 0.828910 0.183805 O\n0.942318 0.171090 0.816195 O\n",
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{
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"structure_string": "Cs12 Sb4 S12\n1.0\n10.481500 0.000000 0.000000\n0.000000 10.481500 0.000000\n0.000000 0.000000 10.481500\nCs Sb S\n12 4 12\ndirect\n0.441993 0.941993 0.558007 Cs\n0.941993 0.558007 0.441993 Cs\n0.558007 0.441993 0.941993 Cs\n0.058007 0.058007 0.058007 Cs\n0.940572 0.440572 0.059428 Cs\n0.440572 0.059428 0.940572 Cs\n0.059428 0.940572 0.440572 Cs\n0.559428 0.559428 0.559428 Cs\n0.679483 0.179483 0.320517 Cs\n0.179483 0.320517 0.679483 Cs\n0.320517 0.679483 0.179483 Cs\n0.820517 0.820517 0.820517 Cs\n0.224618 0.724618 0.775382 Sb\n0.724618 0.775382 0.224618 Sb\n0.775382 0.224618 0.724618 Sb\n0.275382 0.275382 0.275382 Sb\n0.158222 0.949204 0.758372 S\n0.241628 0.658222 0.550796 S\n0.449204 0.741628 0.841778 S\n0.658222 0.550796 0.241628 S\n0.741628 0.841778 0.449204 S\n0.949204 0.758372 0.158222 S\n0.841778 0.449204 0.741628 S\n0.758372 0.158222 0.949204 S\n0.550796 0.241628 0.658222 S\n0.341778 0.050796 0.258372 S\n0.258372 0.341778 0.050796 S\n0.050796 0.258372 0.341778 S\n",
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"structure_string": "Ac2 Al6\n1.0\n3.477623 -6.023419 0.000000\n3.477623 6.023419 0.000000\n0.000000 0.000000 4.655560\nAc Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.132025 0.264050 0.250000 Al\n0.735950 0.867975 0.250000 Al\n0.132025 0.867975 0.250000 Al\n0.867975 0.735950 0.750000 Al\n0.264050 0.132025 0.750000 Al\n0.867975 0.132025 0.750000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Al"
],
"chemical_system": "Ac-Al",
"density": 5.243535473828824,
"density_atomic": 0.041016867441996584,
"volume": 195.04171085988187,
"volume_molar": 14.682107960867866,
"formula_full": "Ac2 Al6",
"formula_reduced": "AcAl3",
"formula_anonymous": "AB3",
"energy": -33.52852259,
"energy_per_atom": -4.19106532375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.52852259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0686332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.842000Z",
"spacegroup": 194
},
{
"id": "mp-863655",
"created_at": "2022-09-04T14:45:09.916021Z",
"structure_string": "Pm2 Cd1 Sn1\n1.0\n0.000000 3.831936 3.831936\n3.831936 0.000000 3.831936\n3.831936 3.831936 0.000000\nPm Cd Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Sn"
],
"chemical_system": "Cd-Pm-Sn",
"density": 7.689585592736544,
"density_atomic": 0.03554473286743806,
"volume": 112.53425408815869,
"volume_molar": 16.942427961012427,
"formula_full": "Pm2 Cd1 Sn1",
"formula_reduced": "Pm2CdSn",
"formula_anonymous": "ABC2",
"energy": -16.5643486,
"energy_per_atom": -4.14108715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.5643486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.178000Z",
"spacegroup": 225
},
{
"id": "mp-760970",
"created_at": "2022-09-04T14:45:08.108980Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.234099 0.001298 -0.026431\n-2.641220 1.521625 4.725078\n2.589174 -7.548609 4.678360\nLi Co O F\n3 5 1 11\ndirect\n0.154209 0.364030 0.058346 Li\n0.145089 0.867035 0.577004 Li\n0.861839 0.649932 0.927119 Li\n0.352338 0.873513 0.173757 Co\n0.334780 0.366196 0.665000 Co\n0.622700 0.600117 0.331185 Co\n0.652946 0.134632 0.827962 Co\n0.883049 0.139195 0.426542 Co\n0.253067 0.281473 0.475685 O\n0.046929 0.018457 0.220983 F\n0.049620 0.529675 0.728592 F\n0.459869 0.889369 0.371050 F\n0.551068 0.626512 0.123455 F\n0.253278 0.788034 0.973267 F\n0.744098 0.220831 0.032523 F\n0.760636 0.718938 0.529329 F\n0.431734 0.362451 0.866479 F\n0.563682 0.117685 0.625227 F\n0.950281 0.481134 0.278351 F\n0.928788 0.970789 0.788145 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.014501704336945,
"density_atomic": 0.08946234985081035,
"volume": 223.55773164188622,
"volume_molar": 6.731480639668724,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -115.85242088,
"energy_per_atom": -5.792621044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.89342088,
"band_gap": 2.4212,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.670000Z",
"spacegroup": 1
}
]
}