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{
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{
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{
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.707547 0.000000 0.000000\n-4.820788 8.455823 0.000000\n-0.021452 -0.168599 14.274801\nLi V P O\n6 6 16 58\ndirect\n0.677897 0.910633 0.552719 Li\n0.095682 0.331272 0.060648 Li\n0.091728 0.771232 0.550341 Li\n0.906884 0.676390 0.949142 Li\n0.997429 0.996525 0.014493 Li\n0.029207 0.053469 0.494289 Li\n0.997700 0.433255 0.254982 V\n0.000387 0.561474 0.746016 V\n0.560976 0.998943 0.758751 V\n0.436368 0.999574 0.242786 V\n0.561488 0.563252 0.251297 V\n0.435586 0.434735 0.745983 V\n0.694133 0.775021 0.841458 P\n0.690008 0.914180 0.340744 P\n0.223129 0.304699 0.343718 P\n0.328631 0.660118 0.131901 P\n0.335974 0.670278 0.633180 P\n0.090890 0.314618 0.841836 P\n0.910014 0.213487 0.661574 P\n0.215664 0.914665 0.845351 P\n0.785385 0.082998 0.158761 P\n0.092749 0.782255 0.338512 P\n0.907996 0.685494 0.160752 P\n0.662784 0.330799 0.366282 P\n0.669353 0.339679 0.865203 P\n0.775940 0.692662 0.656386 P\n0.305250 0.081685 0.661748 P\n0.302666 0.219228 0.159386 P\n0.781994 0.788243 0.574524 O\n0.654932 0.740332 0.330834 O\n0.813249 0.005578 0.077051 O\n0.655297 0.912373 0.834513 O\n0.537518 0.616726 0.826937 O\n0.473705 0.660472 0.181560 O\n0.382738 0.459689 0.332071 O\n0.197286 0.202774 0.078821 O\n0.261619 0.345240 0.827785 O\n0.484887 0.815569 0.678621 O\n0.533816 0.916273 0.323512 O\n0.333396 0.522040 0.677155 O\n0.329297 0.654430 0.028145 O\n0.336334 0.676879 0.529474 O\n0.179349 0.510566 0.171922 O\n0.378863 0.918216 0.831754 O\n0.331108 0.810963 0.174874 O\n0.087790 0.346717 0.330866 O\n0.988235 0.196388 0.758206 O\n0.992375 0.198108 0.578902 O\n0.022796 0.247024 0.934014 O\n0.091332 0.473018 0.821136 O\n0.184433 0.673074 0.673493 O\n0.918079 0.261094 0.164406 O\n0.090733 0.621841 0.324918 O\n0.264112 0.919956 0.327556 O\n0.806004 0.008443 0.255815 O\n0.770605 0.984886 0.431797 O\n0.209354 0.995048 0.578033 O\n0.734374 0.078524 0.666189 O\n0.915851 0.377487 0.672966 O\n0.079918 0.738348 0.833774 O\n0.816567 0.335587 0.322617 O\n0.913843 0.531376 0.174839 O\n0.980014 0.769072 0.071717 O\n0.020122 0.790737 0.428519 O\n0.998319 0.798119 0.250049 O\n0.916850 0.657728 0.658083 O\n0.669577 0.188244 0.824027 O\n0.621055 0.073871 0.166903 O\n0.817502 0.487722 0.819686 O\n0.680903 0.354219 0.968458 O\n0.665232 0.329315 0.469589 O\n0.662903 0.476786 0.321098 O\n0.461948 0.078192 0.677263 O\n0.522779 0.183996 0.316350 O\n0.734350 0.649804 0.169361 O\n0.800558 0.795935 0.750209 O\n0.791793 0.788101 0.924736 O\n0.618066 0.534798 0.670045 O\n0.521725 0.334664 0.818383 O\n0.456784 0.379977 0.170447 O\n0.345880 0.085195 0.161886 O\n0.195462 0.987329 0.931411 O\n0.200160 0.001941 0.753850 O\n0.344749 0.257116 0.665844 O\n0.202217 0.212290 0.428849 O\n0.202486 0.195144 0.253710 O\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006355 0.000000 0.000000\n-1.631668 -5.674941 0.000000\n-1.674771 0.433029 -10.069200\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.989523 0.373113 0.630296 Li\n0.010477 0.626887 0.369704 Li\n0.503948 0.256663 0.764796 Li\n0.013103 0.132345 0.883077 Li\n0.500000 0.000000 0.000000 Li\n0.986897 0.867655 0.116923 Li\n0.496052 0.743337 0.235204 Li\n0.500000 0.500000 0.000000 Li\n0.999102 0.121912 0.375167 Mn\n0.000898 0.878088 0.624833 Mn\n0.500000 0.000000 0.500000 Co\n0.509954 0.750339 0.758860 Co\n0.008019 0.614447 0.878472 Co\n0.991981 0.385553 0.121528 Co\n0.490046 0.249661 0.241140 Co\n0.238810 0.161840 0.553088 O\n0.746172 0.046958 0.670535 O\n0.741612 0.278579 0.433070 O\n0.234442 0.934177 0.795949 O\n0.748317 0.807364 0.920716 O\n0.231829 0.678616 0.058706 O\n0.757741 0.543251 0.192622 O\n0.237707 0.409936 0.321201 O\n0.761190 0.838160 0.446912 O\n0.258388 0.721421 0.566930 O\n0.253828 0.953042 0.329465 O\n0.762293 0.590064 0.678799 O\n0.242259 0.456749 0.807378 O\n0.768171 0.321384 0.941294 O\n0.251683 0.192636 0.079284 O\n0.765558 0.065823 0.204051 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.19672309416243,
"density_atomic": 0.11185927967666416,
"volume": 286.0737177326538,
"volume_molar": 5.383675612257966,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.30219104,
"energy_per_atom": -6.50944347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.78419104,
"band_gap": 0.2262999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.505000Z",
"spacegroup": 2
},
{
"id": "mp-1147670",
"created_at": "2022-09-04T14:47:20.031605Z",
"structure_string": "Cu1 F2\n1.0\n-1.866399 1.866399 5.966931\n1.866399 -1.866399 5.966931\n1.866399 1.866399 -5.966931\nCu F\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"F"
],
"chemical_system": "Cu-F",
"density": 2.0280481706095084,
"density_atomic": 0.03608288559875249,
"volume": 83.14190925195075,
"volume_molar": 16.689742685679793,
"formula_full": "Cu1 F2",
"formula_reduced": "CuF2",
"formula_anonymous": "AB2",
"energy": -13.046669690000002,
"energy_per_atom": -4.348889896666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.122669690000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3599454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.445000Z",
"spacegroup": 139
},
{
"id": "mp-1071732",
"created_at": "2022-09-04T14:47:20.036523Z",
"structure_string": "Eu2 Cu4\n1.0\n-2.201392 3.596615 3.732416\n2.201392 -3.596615 3.732416\n2.201392 3.596615 -3.732416\nEu Cu\n2 4\ndirect\n0.710216 0.460216 0.250000 Eu\n0.289784 0.539784 0.750000 Eu\n0.887250 0.835612 0.051637 Cu\n0.112750 0.164388 0.948363 Cu\n0.716025 0.164388 0.551637 Cu\n0.283975 0.835612 0.448363 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Eu",
"Cu"
],
"chemical_system": "Cu-Eu",
"density": 7.840235157443486,
"density_atomic": 0.050758628797741595,
"volume": 118.2065028570464,
"volume_molar": 11.864269982541261,
"formula_full": "Eu2 Cu4",
"formula_reduced": "EuCu2",
"formula_anonymous": "AB2",
"energy": -37.74205862,
"energy_per_atom": -6.290343103333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.74205862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.108765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.607000Z",
"spacegroup": 74
}
]
}