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{
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{
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{
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{
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{
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"structure_string": "Li12 Mn16 O32\n1.0\n5.765707 0.000000 0.000000\n-0.003732 9.955230 0.000000\n-0.003222 -0.296060 11.437528\nLi Mn O\n12 16 32\ndirect\n0.748610 0.655276 0.540734 Li\n0.499845 0.530926 0.317952 Li\n0.984863 0.534709 0.315030 Li\n0.740934 0.127681 0.092860 Li\n0.246307 0.066662 0.796041 Li\n0.744344 0.053264 0.813582 Li\n0.251390 0.344724 0.459266 Li\n0.015137 0.465291 0.684970 Li\n0.500155 0.469074 0.682048 Li\n0.238112 0.946761 0.186467 Li\n0.736019 0.933035 0.203955 Li\n0.259066 0.872319 0.907140 Li\n0.489368 0.804846 0.377538 Mn\n0.992039 0.806365 0.372249 Mn\n0.494643 0.658632 0.838754 Mn\n0.990760 0.655618 0.841239 Mn\n0.009240 0.344382 0.158761 Mn\n0.505357 0.341368 0.161246 Mn\n0.007961 0.193635 0.627751 Mn\n0.510632 0.195154 0.622462 Mn\n0.244232 0.325295 0.875674 Mn\n0.741393 0.326398 0.864221 Mn\n0.235728 0.140706 0.334988 Mn\n0.738646 0.157990 0.342844 Mn\n0.261354 0.842010 0.657156 Mn\n0.764272 0.859294 0.665012 Mn\n0.258607 0.673602 0.135779 Mn\n0.755768 0.674705 0.124326 Mn\n0.243736 0.066626 0.632682 O\n0.743100 0.066617 0.640694 O\n0.242229 0.303167 0.054389 O\n0.738274 0.303749 0.050111 O\n0.261726 0.696251 0.949889 O\n0.757771 0.696833 0.945611 O\n0.256900 0.933383 0.359306 O\n0.756264 0.933374 0.367318 O\n0.989021 0.550677 0.139362 O\n0.490343 0.539172 0.144321 O\n0.989111 0.801453 0.547866 O\n0.506248 0.803366 0.559642 O\n0.493752 0.196634 0.440358 O\n0.010889 0.198547 0.452134 O\n0.509657 0.460828 0.855679 O\n0.010979 0.449323 0.860638 O\n0.492958 0.191617 0.846337 O\n0.995438 0.194534 0.819336 O\n0.976609 0.114340 0.220318 O\n0.497449 0.132843 0.212440 O\n0.004562 0.805466 0.180664 O\n0.507042 0.808383 0.153663 O\n0.502551 0.867157 0.787560 O\n0.023391 0.885660 0.779682 O\n0.240755 0.670522 0.355856 O\n0.742625 0.666602 0.370574 O\n0.242201 0.632786 0.725348 O\n0.742859 0.633343 0.718677 O\n0.257375 0.333398 0.629426 O\n0.759245 0.329478 0.644144 O\n0.257141 0.366657 0.281323 O\n0.757799 0.367214 0.274652 O\n",
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"structure_string": "Li6 Co8 O16\n1.0\n2.807182 5.009595 0.026171\n-2.852531 -1.593095 9.808902\n5.707775 -0.053745 -0.008064\nLi Co O\n6 8 16\ndirect\n0.512361 0.006549 0.996104 Li\n0.987637 0.493451 0.503896 Li\n0.997109 0.004927 0.502669 Li\n0.502890 0.495073 0.997330 Li\n0.510473 0.001651 0.497260 Li\n0.989528 0.498349 0.002739 Li\n0.250000 0.749999 0.749998 Co\n0.750000 0.750000 0.750001 Co\n0.749999 0.749999 0.249999 Co\n0.750001 0.250001 0.749999 Co\n0.250002 0.749999 0.250003 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.249999 0.250000 0.750000 Co\n0.374200 0.134284 0.376869 O\n0.860597 0.638695 0.888815 O\n0.125800 0.365717 0.123131 O\n0.639401 0.861305 0.611186 O\n0.876678 0.140983 0.392343 O\n0.364783 0.647398 0.897401 O\n0.101253 0.358815 0.632188 O\n0.595638 0.854820 0.138257 O\n0.876391 0.139590 0.874762 O\n0.386281 0.650609 0.381024 O\n0.623608 0.360411 0.625239 O\n0.113719 0.849392 0.118977 O\n0.398748 0.141186 0.867812 O\n0.904362 0.645179 0.361744 O\n0.623324 0.359017 0.107656 O\n0.135216 0.852600 0.602600 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.526963063999009,
"density_atomic": 0.10633964109054184,
"volume": 282.1149262151148,
"volume_molar": 5.663119320548118,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -193.25962441,
"energy_per_atom": -6.441987480333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.16362441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5834115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.392000Z",
"spacegroup": 2
},
{
"id": "mp-1210125",
"created_at": "2022-09-04T14:42:27.807587Z",
"structure_string": "Nd6 Co16 Sn8\n1.0\n4.507711 -7.807585 0.000000\n4.507711 7.807585 0.000000\n0.000000 0.000000 7.591242\nNd Co Sn\n6 16 8\ndirect\n0.472585 0.945170 0.777774 Nd\n0.472585 0.527415 0.777774 Nd\n0.527415 0.054830 0.277774 Nd\n0.054830 0.527415 0.777774 Nd\n0.527415 0.472585 0.277774 Nd\n0.945170 0.472585 0.277774 Nd\n0.095040 0.190080 0.753183 Co\n0.095040 0.904960 0.753183 Co\n0.904960 0.809920 0.253183 Co\n0.809920 0.904960 0.753183 Co\n0.904960 0.095040 0.253183 Co\n0.190080 0.095040 0.253183 Co\n0.844029 0.688059 0.944336 Co\n0.844029 0.155971 0.944336 Co\n0.155971 0.311941 0.444336 Co\n0.311941 0.155971 0.944336 Co\n0.155971 0.844029 0.444336 Co\n0.688059 0.844029 0.444336 Co\n0.000000 0.000000 0.997219 Co\n0.000000 0.000000 0.497219 Co\n0.666667 0.333333 0.582485 Co\n0.333333 0.666667 0.082485 Co\n0.666667 0.333333 0.945639 Sn\n0.333333 0.666667 0.445639 Sn\n0.830444 0.660889 0.571426 Sn\n0.830444 0.169556 0.571426 Sn\n0.169556 0.339111 0.071426 Sn\n0.339111 0.169556 0.571426 Sn\n0.169556 0.830444 0.071426 Sn\n0.660889 0.830444 0.071426 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Sn"
],
"chemical_system": "Co-Nd-Sn",
"density": 8.571122077568292,
"density_atomic": 0.05614429553747573,
"volume": 534.3374551734346,
"volume_molar": 10.72618456131538,
"formula_full": "Nd6 Co16 Sn8",
"formula_reduced": "Nd3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.90198581,
"energy_per_atom": -6.096732860333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.90198581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0888254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.845000Z",
"spacegroup": 186
}
]
}