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{
"id": "mp-766395",
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{
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"structure_string": "Sm2 B8 Ir8\n1.0\n7.685563 0.000000 0.000000\n0.000000 7.685563 0.000000\n0.000000 0.000000 3.986560\nSm B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.658111 0.778891 0.110449 B\n0.341889 0.221109 0.110449 B\n0.278891 0.841889 0.610449 B\n0.721109 0.158111 0.610449 B\n0.841889 0.721109 0.389551 B\n0.158111 0.278891 0.389551 B\n0.221109 0.658111 0.889551 B\n0.778891 0.341889 0.889551 B\n0.159795 0.390808 0.889195 Ir\n0.840205 0.609192 0.889195 Ir\n0.890808 0.340205 0.389195 Ir\n0.109192 0.659795 0.389195 Ir\n0.340205 0.109192 0.610805 Ir\n0.659795 0.890808 0.610805 Ir\n0.609192 0.159795 0.110805 Ir\n0.390808 0.840205 0.110805 Ir\n",
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"formula_full": "Sm2 B8 Ir8",
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"spacegroup": 86
},
{
"id": "mp-779051",
"created_at": "2022-09-04T14:47:34.615664Z",
"structure_string": "Mn8 O14 F2\n1.0\n5.469985 4.982895 0.000000\n-5.469985 4.982895 0.000000\n0.000000 0.012698 4.461161\nMn O F\n8 14 2\ndirect\n0.949548 0.562958 0.523058 Mn\n0.050443 0.949557 0.500000 Mn\n0.437042 0.050452 0.476942 Mn\n0.554079 0.445921 0.500000 Mn\n0.210443 0.300576 0.985746 Mn\n0.302600 0.697400 0.000000 Mn\n0.699424 0.789557 0.014254 Mn\n0.800952 0.199048 0.000000 Mn\n0.019452 0.157998 0.768587 O\n0.153979 0.519120 0.775282 O\n0.517605 0.652813 0.768349 O\n0.264929 0.906455 0.728179 O\n0.407611 0.262542 0.724468 O\n0.905457 0.770418 0.740692 O\n0.767309 0.407847 0.734723 O\n0.229582 0.094543 0.259308 O\n0.737458 0.592389 0.275532 O\n0.093545 0.735071 0.271821 O\n0.592153 0.232691 0.265277 O\n0.480880 0.846021 0.224718 O\n0.842002 0.980548 0.231413 O\n0.347187 0.482395 0.231651 O\n0.642315 0.005999 0.740172 F\n0.994001 0.357685 0.259828 F\n",
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"elements": [
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"formula_full": "Mn8 O14 F2",
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"spacegroup": 5
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{
"id": "mp-1206587",
"created_at": "2022-09-04T14:39:29.682353Z",
"structure_string": "Eu2 O6\n1.0\n3.212853 0.000000 0.000000\n0.000000 4.958702 0.000000\n0.000000 0.000000 6.488179\nEu O\n2 6\ndirect\n0.500000 0.374385 0.010674 Eu\n0.500000 0.625615 0.510674 Eu\n0.500000 0.097040 0.617277 O\n0.500000 0.902960 0.117277 O\n0.000000 0.960542 0.029953 O\n0.000000 0.039458 0.529953 O\n0.000000 0.473254 0.269896 O\n0.000000 0.526746 0.769896 O\n",
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"formula_full": "Eu2 O6",
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"spacegroup": 26
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{
"id": "mp-1041539",
"created_at": "2022-09-04T14:40:42.959524Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n-2.998856 3.063708 4.343797\n2.998856 -3.063708 4.343797\n2.998856 3.063708 -4.343797\nTi Zn O\n4 2 8\ndirect\n0.131060 0.881060 0.250000 Ti\n0.868940 0.118940 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.741748 0.249774 0.008026 O\n0.734929 0.244073 0.490856 O\n0.741748 0.733722 0.491974 O\n0.253217 0.244073 0.009144 O\n0.746783 0.755927 0.990856 O\n0.265071 0.755927 0.509144 O\n0.258252 0.266278 0.508026 O\n0.258252 0.750226 0.991974 O\n",
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"elements": [
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"density": 4.68382237720256,
"density_atomic": 0.08769918158728134,
"volume": 159.6366094484782,
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"formula_full": "Ti4 Zn2 O8",
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},
{
"id": "mp-1180531",
"created_at": "2022-09-04T14:48:29.092483Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n-2.890256 2.943425 4.643528\n2.890256 -2.943425 4.643528\n2.890256 2.943425 -4.643528\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.880392 0.130392 0.750000 Ni\n0.119608 0.869608 0.250000 Ni\n0.725205 0.748766 0.976439 O\n0.749056 0.270363 0.021307 O\n0.727673 0.251234 0.476439 O\n0.749056 0.727749 0.478693 O\n0.272327 0.748766 0.523561 O\n0.250944 0.272251 0.521307 O\n0.274795 0.251234 0.023561 O\n0.250944 0.729637 0.978693 O\n",
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"density": 4.8879865957721735,
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"volume": 158.01464712874107,
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"formula_full": "Mn4 Ni2 O8",
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{
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"structure_string": "Zr6 C2\n1.0\n2.949629 -5.108907 0.000000\n2.949629 5.108907 0.000000\n0.000000 0.000000 4.639697\nZr C\n6 2\ndirect\n0.175424 0.350849 0.250000 Zr\n0.649151 0.824576 0.250000 Zr\n0.175424 0.824576 0.250000 Zr\n0.824576 0.649151 0.750000 Zr\n0.350849 0.175424 0.750000 Zr\n0.824576 0.175424 0.750000 Zr\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n",
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{
"id": "mp-759849",
"created_at": "2022-09-04T14:40:10.400780Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.464165 0.000000 0.000000\n0.000000 8.462361 0.000000\n0.000000 0.047753 8.472689\nLi Ti Zn O\n4 12 6 32\ndirect\n0.624460 0.125214 0.873994 Li\n0.124460 0.874786 0.126006 Li\n0.502366 0.995470 0.251807 Li\n0.002366 0.004530 0.748193 Li\n0.867708 0.374703 0.865064 Ti\n0.114578 0.637070 0.868130 Ti\n0.372422 0.882981 0.885020 Ti\n0.872422 0.117019 0.114980 Ti\n0.614578 0.362930 0.131870 Ti\n0.367708 0.625297 0.134936 Ti\n0.137636 0.127169 0.369222 Ti\n0.879903 0.867100 0.384277 Ti\n0.625474 0.618311 0.385548 Ti\n0.125474 0.381689 0.614452 Ti\n0.379903 0.132900 0.615723 Ti\n0.637636 0.872831 0.630778 Ti\n0.495823 0.501078 0.755650 Zn\n0.247473 0.251098 0.995421 Zn\n0.747473 0.748902 0.004579 Zn\n0.995823 0.498922 0.244350 Zn\n0.754606 0.243642 0.497809 Zn\n0.254606 0.756358 0.502191 Zn\n0.610636 0.870780 0.857000 O\n0.372462 0.105802 0.860695 O\n0.109753 0.388743 0.861367 O\n0.140856 0.855637 0.873163 O\n0.894941 0.608248 0.889708 O\n0.361287 0.638772 0.887848 O\n0.643997 0.378457 0.890064 O\n0.876393 0.143064 0.896209 O\n0.376393 0.856936 0.103791 O\n0.143997 0.621543 0.109936 O\n0.861287 0.361228 0.112152 O\n0.394941 0.391752 0.110292 O\n0.640856 0.144363 0.126837 O\n0.609753 0.611257 0.138633 O\n0.872462 0.894198 0.139305 O\n0.110636 0.129220 0.143000 O\n0.392521 0.639108 0.354804 O\n0.639942 0.394463 0.359117 O\n0.887943 0.109550 0.360162 O\n0.857957 0.646070 0.360049 O\n0.106827 0.889820 0.377627 O\n0.641577 0.859068 0.392404 O\n0.110300 0.359559 0.393496 O\n0.354896 0.111442 0.391607 O\n0.854896 0.888558 0.608393 O\n0.610300 0.640441 0.606504 O\n0.141577 0.140932 0.607596 O\n0.606827 0.110180 0.622373 O\n0.357957 0.353930 0.639951 O\n0.387943 0.890450 0.639838 O\n0.139942 0.605537 0.640883 O\n0.892521 0.360892 0.645196 O\n",
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"volume": 606.8717681699204,
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"formula_full": "Li4 Ti12 Zn6 O32",
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{
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"created_at": "2022-09-04T14:46:18.225003Z",
"structure_string": "Li3 Cr5 O10\n1.0\n5.130149 0.000000 0.000000\n-1.713556 5.718602 0.000000\n-0.878431 -1.892114 6.304751\nLi Cr O\n3 5 10\ndirect\n0.203220 0.901488 0.901801 Li\n0.796780 0.098512 0.098199 Li\n0.000000 0.500000 0.500000 Li\n0.398765 0.796353 0.306094 Cr\n0.000000 0.000000 0.500000 Cr\n0.202741 0.401163 0.903864 Cr\n0.601235 0.203647 0.693906 Cr\n0.797259 0.598837 0.096136 Cr\n0.290309 0.872789 0.587599 O\n0.491682 0.729800 0.021348 O\n0.088810 0.923446 0.211390 O\n0.278747 0.317071 0.616492 O\n0.709691 0.127211 0.412401 O\n0.508318 0.270200 0.978652 O\n0.911190 0.076554 0.788610 O\n0.094874 0.471208 0.185532 O\n0.721253 0.682929 0.383508 O\n0.905126 0.528792 0.814468 O\n",
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"volume": 184.9642475085533,
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"formula_full": "Li3 Cr5 O10",
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{
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"structure_string": "U1 Mn2 Ge2\n1.0\n-1.993965 1.993965 5.234445\n1.993965 -1.993965 5.234445\n1.993965 1.993965 -5.234445\nU Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.619917 0.619917 0.000000 Ge\n0.380083 0.380083 0.000000 Ge\n",
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{
"id": "mp-555696",
"created_at": "2022-09-04T14:47:12.842038Z",
"structure_string": "Cs4 Nb2 Si8 O23\n1.0\n-7.109384 0.000000 0.000000\n2.505249 7.602590 0.000000\n-0.038618 -2.637483 -10.914416\nCs Nb Si O\n4 2 8 23\ndirect\n0.791676 0.212959 0.986885 Cs\n0.174300 0.718335 0.362723 Cs\n0.825700 0.281665 0.637277 Cs\n0.208324 0.787041 0.013115 Cs\n0.704771 0.742070 0.185885 Nb\n0.295229 0.257930 0.814115 Nb\n0.341599 0.330463 0.132012 Si\n0.566230 0.140662 0.287083 Si\n0.647540 0.703202 0.501737 Si\n0.995292 0.812868 0.704386 Si\n0.433770 0.859338 0.712917 Si\n0.004708 0.187132 0.295614 Si\n0.352460 0.296798 0.498263 Si\n0.658401 0.669537 0.867988 Si\n0.455522 0.154507 0.417116 O\n0.517784 0.751519 0.797366 O\n0.858680 0.600153 0.152171 O\n0.301485 0.220856 0.989535 O\n0.871248 0.701102 0.801324 O\n0.469243 0.065692 0.780110 O\n0.437790 0.547726 0.149268 O\n0.680611 0.736684 0.367167 O\n0.562210 0.452274 0.850732 O\n0.136184 0.264361 0.428268 O\n0.530757 0.934308 0.219890 O\n0.698515 0.779144 0.010465 O\n0.128752 0.298898 0.198676 O\n0.193548 0.748833 0.678285 O\n0.951228 0.972289 0.241974 O\n0.863816 0.735639 0.571732 O\n0.500000 0.500000 0.500000 O\n0.482216 0.248481 0.202634 O\n0.141320 0.399847 0.847829 O\n0.048772 0.027711 0.758026 O\n0.806452 0.251167 0.321715 O\n0.319389 0.263316 0.632833 O\n0.544478 0.845493 0.582884 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"Si",
"O"
],
"chemical_system": "Cs-Nb-O-Si",
"density": 3.6877466677531383,
"density_atomic": 0.0627202352713494,
"volume": 589.9212565119569,
"volume_molar": 9.601591470354247,
"formula_full": "Cs4 Nb2 Si8 O23",
"formula_reduced": "Cs4Nb2Si8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -295.62236409,
"energy_per_atom": -7.989793624054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.82136409,
"band_gap": 3.7002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.713000Z",
"spacegroup": 2
},
{
"id": "mp-1040921",
"created_at": "2022-09-04T14:48:06.175364Z",
"structure_string": "Mg6 Mn12 O24\n1.0\n2.932759 5.486199 0.000000\n-2.932759 5.486199 0.000000\n0.000000 1.498339 14.832798\nMg Mn O\n6 12 24\ndirect\n0.168365 0.168365 0.953817 Mg\n0.500604 0.500604 0.624658 Mg\n0.500724 0.500724 0.998188 Mg\n0.830497 0.830497 0.290300 Mg\n0.168428 0.168428 0.710504 Mg\n0.499859 0.499859 0.375739 Mg\n0.172171 0.671238 0.834438 Mn\n0.668308 0.668308 0.833309 Mn\n0.500215 0.000426 0.500226 Mn\n0.671238 0.172171 0.834438 Mn\n0.835273 0.835273 0.667357 Mn\n0.000067 0.000067 0.500431 Mn\n0.829334 0.327697 0.165368 Mn\n0.000426 0.500215 0.500226 Mn\n0.327697 0.829334 0.165368 Mn\n0.164152 0.164152 0.333416 Mn\n0.331318 0.331318 0.167782 Mn\n0.833200 0.833200 0.044938 Mn\n0.349966 0.349966 0.911684 O\n0.496884 0.496884 0.758736 O\n0.353160 0.814635 0.909076 O\n0.814635 0.353160 0.909076 O\n0.531117 0.981169 0.750985 O\n0.677547 0.677547 0.575817 O\n0.981169 0.531117 0.750985 O\n0.838855 0.838855 0.906459 O\n0.690493 0.140305 0.581928 O\n0.825775 0.825775 0.425336 O\n0.989976 0.989975 0.756797 O\n0.140305 0.690493 0.581928 O\n0.860034 0.309483 0.418091 O\n0.009066 0.009066 0.243083 O\n0.309483 0.860034 0.418091 O\n0.174455 0.174455 0.574748 O\n0.158749 0.158749 0.091818 O\n0.015954 0.467968 0.248456 O\n0.322631 0.322631 0.423800 O\n0.467968 0.015954 0.248456 O\n0.190896 0.647150 0.091773 O\n0.505028 0.505028 0.241135 O\n0.647150 0.190896 0.091773 O\n0.648606 0.648606 0.089089 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.136721564642844,
"density_atomic": 0.08799303138531682,
"volume": 477.31052492195914,
"volume_molar": 6.843883731689346,
"formula_full": "Mg6 Mn12 O24",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -335.57188723,
"energy_per_atom": -7.989806838809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.06788723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0035319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.753000Z",
"spacegroup": 8
}
]
}