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{
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{
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{
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{
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"structure_string": "Ca2 Mg1 Pb1\n1.0\n-6.482277 6.656142 9.405301\n6.482277 -6.656142 9.405301\n6.482277 6.656142 -9.405301\nCa Mg Pb\n2 1 1\ndirect\n0.000000 0.268108 0.268108 Ca\n0.000000 0.731892 0.731892 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1175843",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.976813 0.000000 0.000000\n-0.017365 10.117215 0.000000\n-0.021015 -3.166065 9.783340\nLi Mn Co O\n9 2 5 16\ndirect\n0.984615 0.254086 0.249143 Li\n0.498624 0.502752 0.766159 Li\n0.005191 0.739973 0.239511 Li\n0.501376 0.497248 0.233841 Li\n0.015385 0.745914 0.750857 Li\n0.507814 0.993938 0.244442 Li\n0.492186 0.006062 0.755558 Li\n0.994809 0.260027 0.760489 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.490326 0.254320 0.499304 Co\n0.509674 0.745680 0.500696 Co\n0.000000 0.500000 0.500000 Co\n0.502097 0.733205 0.005136 Co\n0.497903 0.266795 0.994864 Co\n0.499730 0.108704 0.107999 O\n0.991801 0.376746 0.613518 O\n0.503303 0.634814 0.123305 O\n0.997115 0.361058 0.117316 O\n0.504041 0.627808 0.615002 O\n0.003281 0.876239 0.110185 O\n0.009229 0.876992 0.612104 O\n0.480210 0.120004 0.609750 O\n0.495959 0.372192 0.384998 O\n0.002885 0.638942 0.882684 O\n0.519790 0.879996 0.390250 O\n0.008199 0.623254 0.386482 O\n0.500270 0.891296 0.892001 O\n0.990771 0.123008 0.387896 O\n0.996719 0.123761 0.889815 O\n0.496697 0.365186 0.876695 O\n",
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{
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"id": "mp-754615",
"created_at": "2022-09-04T14:42:24.040481Z",
"structure_string": "Li6 V2 Cr4 O12\n1.0\n0.000252 -1.549927 2.536017\n12.085320 -4.133407 -2.530444\n3.486870 4.116874 2.519617\nLi V Cr O\n6 2 4 12\ndirect\n0.000003 0.666607 0.166705 Li\n0.500003 0.166601 0.166716 Li\n0.999997 0.997196 0.501232 Li\n0.500078 0.497951 0.500773 Li\n0.000001 0.336024 0.832197 Li\n0.499926 0.835327 0.832625 Li\n0.499998 0.166677 0.666642 V\n0.000003 0.666684 0.666644 V\n0.500369 0.499552 0.000845 Cr\n0.499620 0.833810 0.332445 Cr\n0.999980 0.999437 0.000067 Cr\n0.000028 0.333931 0.333248 Cr\n0.000814 0.502865 0.766205 O\n0.500634 0.002733 0.765593 O\n0.999203 0.830526 0.567095 O\n0.499347 0.330642 0.567715 O\n0.000509 0.838471 0.097240 O\n0.500655 0.338669 0.097903 O\n0.999503 0.494899 0.236074 O\n0.499316 0.994703 0.235409 O\n0.000558 0.171909 0.427631 O\n0.497932 0.671766 0.427565 O\n0.999435 0.161435 0.905683 O\n0.502085 0.661585 0.905747 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.036312910751988,
"density_atomic": 0.10733527385713218,
"volume": 223.59844194318657,
"volume_molar": 5.610588712910657,
"formula_full": "Li6 V2 Cr4 O12",
"formula_reduced": "Li3VCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.0605534,
"energy_per_atom": -7.752523058333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.4205534,
"band_gap": 1.874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.108000Z",
"spacegroup": 12
},
{
"id": "mp-1233693",
"created_at": "2022-09-04T14:42:24.042199Z",
"structure_string": "La2 Mg1 Fe2 Te2 O12\n1.0\n-2.723200 -4.739703 -0.007820\n-5.436711 -0.005517 -0.010028\n-0.021287 -0.004195 -10.100766\nLa Mg Fe Te O\n2 1 2 2 12\ndirect\n0.999578 0.998980 0.498358 La\n0.001048 0.998838 0.994587 La\n0.666129 0.667482 0.018817 Mg\n0.327664 0.335481 0.757223 Fe\n0.667802 0.665693 0.282388 Fe\n0.667299 0.665586 0.738543 Te\n0.333310 0.332726 0.240788 Te\n0.978142 0.373761 0.642018 O\n0.647917 0.976072 0.640914 O\n0.372548 0.643417 0.645704 O\n0.613203 0.011166 0.130126 O\n0.375232 0.614437 0.130210 O\n0.010876 0.375737 0.130485 O\n0.041272 0.626463 0.349820 O\n0.332174 0.037925 0.349792 O\n0.626985 0.330302 0.349973 O\n0.394624 0.958044 0.867155 O\n0.654729 0.395883 0.870859 O\n0.951968 0.654507 0.868488 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"La",
"Mg",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-La-Mg-O-Te",
"density": 5.4962313373976865,
"density_atomic": 0.07304104727500935,
"volume": 260.1277050212937,
"volume_molar": 8.244871869547314,
"formula_full": "La2 Mg1 Fe2 Te2 O12",
"formula_reduced": "La2MgFe2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -138.59219423000002,
"energy_per_atom": -7.294326012105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.83619423000002,
"band_gap": 1.7305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 143
}
]
}