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{
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{
"id": "mp-865473",
"created_at": "2022-09-04T14:46:23.749515Z",
"structure_string": "V2 Br6\n1.0\n4.971342 -8.610616 0.000000\n4.971342 8.610616 0.000000\n0.000000 0.000000 3.363495\nV Br\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.220976 0.441951 0.250000 Br\n0.558049 0.779024 0.250000 Br\n0.220976 0.779024 0.250000 Br\n0.779024 0.558049 0.750000 Br\n0.441951 0.220976 0.750000 Br\n0.779024 0.220976 0.750000 Br\n",
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{
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"volume": 534.8661088341324,
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"formula_full": "Ba4 Sm8 Cu4 O20",
"formula_reduced": "BaSm2CuO5",
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{
"id": "mp-31404",
"created_at": "2022-09-04T14:46:23.755573Z",
"structure_string": "Mg5 Si6\n1.0\n1.969258 7.946567 0.000000\n-1.969258 7.946567 0.000000\n0.000000 1.516361 6.393602\nMg Si\n5 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.672663 0.672663 0.049193 Mg\n0.327337 0.327337 0.950807 Mg\n0.593229 0.593229 0.566394 Mg\n0.406771 0.406771 0.433606 Mg\n0.955612 0.955612 0.697383 Si\n0.044388 0.044388 0.302617 Si\n0.805904 0.805904 0.272126 Si\n0.194096 0.194096 0.727874 Si\n0.798607 0.798607 0.659883 Si\n0.201393 0.201393 0.340117 Si\n",
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"formula_full": "Mg5 Si6",
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"formula_anonymous": "A5B6",
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"spacegroup": 12
},
{
"id": "mp-1228799",
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"structure_string": "As2 P2\n1.0\n-3.513324 0.000000 0.000000\n0.000000 0.093660 -4.650424\n-1.756661 -5.649371 0.112079\nAs P\n2 2\ndirect\n0.394343 0.417681 0.211314 As\n0.605657 0.582319 0.788686 As\n0.094698 0.927134 0.810604 P\n0.905302 0.072866 0.189396 P\n",
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{
"id": "mp-1183650",
"created_at": "2022-09-04T14:46:23.762641Z",
"structure_string": "Cd1 Hg3\n1.0\n-2.327198 2.327198 5.140748\n2.327198 -2.327198 5.140748\n2.327198 2.327198 -5.140748\nCd Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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"density": 10.648891766929818,
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"formula_full": "Cd1 Hg3",
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"spacegroup": 139
},
{
"id": "mp-27188",
"created_at": "2022-09-04T14:46:23.766289Z",
"structure_string": "Ba2 Cr7 O14\n1.0\n9.510450 -2.943638 0.000000\n9.510450 2.943638 0.000000\n8.599347 0.000000 5.016464\nBa Cr O\n2 7 14\ndirect\n0.710948 0.710948 0.710948 Ba\n0.289052 0.289052 0.289052 Ba\n0.937874 0.937874 0.937874 Cr\n0.062126 0.062126 0.062126 Cr\n0.572556 0.572556 0.572556 Cr\n0.427444 0.427444 0.427444 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.870749 0.870749 0.870749 O\n0.129251 0.129251 0.129251 O\n0.364453 0.364453 0.886888 O\n0.886888 0.364453 0.364453 O\n0.364453 0.886888 0.364453 O\n0.635547 0.113112 0.635547 O\n0.635547 0.635547 0.113112 O\n0.113112 0.635547 0.635547 O\n0.219188 0.219188 0.706761 O\n0.293239 0.780812 0.780812 O\n0.780812 0.780812 0.293239 O\n0.780812 0.293239 0.780812 O\n0.219188 0.706761 0.219188 O\n0.706761 0.219188 0.219188 O\n",
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"formula_full": "Ba2 Cr7 O14",
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{
"id": "mp-1881105",
"created_at": "2022-09-04T14:46:23.910913Z",
"structure_string": "La1 Cr1 Ni1 O6\n1.0\n5.328331 0.165823 0.033932\n0.171155 5.579590 -0.164312\n-2.563250 2.494592 3.697122\nLa Cr Ni O\n1 1 1 6\ndirect\n0.750418 0.278692 0.492198 La\n0.997694 0.566231 0.960849 Cr\n0.499226 0.015069 0.995453 Ni\n0.297644 0.250007 0.484403 O\n0.214338 0.296402 0.965893 O\n0.794631 0.686861 0.084482 O\n0.214743 0.777284 0.959912 O\n0.776117 0.226541 0.033603 O\n0.715427 0.744325 0.523620 O\n",
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"density": 5.098157280300577,
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{
"id": "mp-1233386",
"created_at": "2022-09-04T14:46:23.769340Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.284773 2.374463 2.833137\n1.818659 -4.802055 7.937097\n4.342124 2.739039 2.636397\nCa Mn Cd O\n1 9 1 10\ndirect\n0.879408 0.477497 0.336908 Ca\n0.398196 0.311847 0.343857 Mn\n0.040417 0.062836 0.866728 Mn\n0.389300 0.965540 0.420468 Mn\n0.239762 0.704660 0.142224 Mn\n0.908795 0.149570 0.348796 Mn\n0.490158 0.218596 0.866284 Mn\n0.432921 0.567880 0.742964 Mn\n0.978244 0.391032 0.864309 Mn\n0.905824 0.779548 0.569628 Mn\n0.627217 0.835787 0.005560 Cd\n0.720158 0.977410 0.298009 O\n0.683719 0.338960 0.096341 O\n0.776019 0.240310 0.629967 O\n0.759716 0.580970 0.612092 O\n0.197162 0.167503 0.115566 O\n0.242001 0.762742 0.463111 O\n0.978140 0.852541 0.879817 O\n0.293528 0.101762 0.624620 O\n0.253821 0.407039 0.619572 O\n0.186445 0.504408 0.081750 O\n",
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"formula_full": "Ca1 Mn9 Cd1 O10",
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{
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"structure_string": "Mn1 Cr4 Cd1 S8\n1.0\n0.000000 5.121319 5.121319\n5.121319 0.000000 5.121319\n5.121319 5.121319 0.000000\nMn Cr Cd S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.625678 0.124774 0.124774 Cr\n0.124774 0.625678 0.124774 Cr\n0.124774 0.124774 0.625678 Cr\n0.124774 0.124774 0.124774 Cr\n0.750000 0.750000 0.750000 Cd\n0.326526 0.891158 0.891158 S\n0.891158 0.326526 0.891158 S\n0.891158 0.891158 0.326526 S\n0.891158 0.891158 0.891158 S\n0.908143 0.363952 0.363952 S\n0.363952 0.908143 0.363952 S\n0.363952 0.363952 0.908143 S\n0.363952 0.363952 0.363952 S\n",
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"formula_full": "Mn1 Cr4 Cd1 S8",
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{
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{
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"id": "mp-1175941",
"created_at": "2022-09-04T14:46:23.826321Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.869353 0.000000 0.000000\n-2.913770 5.159065 0.000000\n-0.035487 -1.895227 9.567307\nLi Mn Co O\n9 2 5 16\ndirect\n0.869014 0.254175 0.733030 Li\n0.500000 0.000000 0.500000 Li\n0.130986 0.745825 0.266970 Li\n0.750743 0.500132 0.999911 Li\n0.374035 0.254064 0.742478 Li\n0.000000 0.000000 0.500000 Li\n0.625965 0.745936 0.257522 Li\n0.249257 0.499868 0.000089 Li\n0.000000 0.500000 0.500000 Li\n0.749891 0.000044 0.999327 Mn\n0.250109 0.999956 0.000673 Mn\n0.876998 0.746633 0.738399 Co\n0.123002 0.253367 0.261601 Co\n0.361584 0.733685 0.738088 Co\n0.500000 0.500000 0.500000 Co\n0.638416 0.266315 0.261912 Co\n0.050950 0.105570 0.888942 O\n0.679416 0.868893 0.626957 O\n0.318476 0.601763 0.373245 O\n0.924314 0.346275 0.122727 O\n0.550469 0.103145 0.888144 O\n0.184182 0.880928 0.639482 O\n0.800354 0.603997 0.368989 O\n0.419451 0.341118 0.122016 O\n0.681524 0.398237 0.626755 O\n0.320584 0.131107 0.373043 O\n0.949050 0.894430 0.111058 O\n0.580549 0.658882 0.877984 O\n0.199646 0.396003 0.631011 O\n0.815818 0.119072 0.360518 O\n0.449531 0.896855 0.111856 O\n0.075686 0.653725 0.877273 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.144167829460724,
"density_atomic": 0.11045847387631803,
"volume": 289.7016306402247,
"volume_molar": 5.451949994115507,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.99102851,
"energy_per_atom": -6.4997196409375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.47302851,
"band_gap": 0.4935,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.830000Z",
"spacegroup": 2
}
]
}