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{
"id": "mp-1223235",
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"structure_string": "La4 Cu5 Sb8\n1.0\n4.466725 0.000000 0.000000\n0.000000 4.466725 0.000000\n0.000000 0.000000 20.798432\nLa Cu Sb\n4 5 8\ndirect\n0.500000 0.500000 0.375943 La\n0.500000 0.500000 0.871505 La\n0.000000 0.000000 0.125051 La\n0.000000 0.000000 0.625452 La\n0.500000 0.000000 0.250292 Cu\n0.500000 0.000000 0.750026 Cu\n0.000000 0.500000 0.250292 Cu\n0.000000 0.500000 0.750026 Cu\n0.500000 0.500000 0.064897 Cu\n0.500000 0.000000 0.995838 Sb\n0.500000 0.000000 0.500168 Sb\n0.000000 0.500000 0.995838 Sb\n0.000000 0.500000 0.500168 Sb\n0.500000 0.500000 0.184591 Sb\n0.500000 0.500000 0.677288 Sb\n0.000000 0.000000 0.323366 Sb\n0.000000 0.000000 0.823062 Sb\n",
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{
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"structure_string": "Zn5 B4 Rh8\n1.0\n4.259408 -8.578673 0.000000\n4.259408 8.578673 0.000000\n0.000000 0.000000 2.868373\nZn B Rh\n5 4 8\ndirect\n0.198431 0.801569 0.500000 Zn\n0.801569 0.198431 0.500000 Zn\n0.353585 0.353585 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.646415 0.646415 0.500000 Zn\n0.466345 0.156083 0.500000 B\n0.156083 0.466345 0.500000 B\n0.533655 0.843917 0.500000 B\n0.843917 0.533655 0.500000 B\n0.623610 0.376390 0.000000 Rh\n0.376390 0.623610 0.000000 Rh\n0.919326 0.732816 0.000000 Rh\n0.080674 0.267184 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.267184 0.080674 0.000000 Rh\n0.732816 0.919326 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n",
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"spacegroup": 65
},
{
"id": "mp-780140",
"created_at": "2022-09-04T14:43:44.833906Z",
"structure_string": "Li10 Co8 O16\n1.0\n2.889363 -5.004524 0.000000\n2.889363 5.004524 0.000000\n0.000000 0.000000 9.537281\nLi Co O\n10 8 16\ndirect\n0.191288 0.808712 0.057483 Li\n0.617424 0.808712 0.057483 Li\n0.333333 0.666667 0.277615 Li\n0.000000 0.000000 0.480115 Li\n0.191288 0.382576 0.057483 Li\n0.808712 0.617424 0.557483 Li\n0.382576 0.191288 0.557483 Li\n0.666667 0.333333 0.777615 Li\n0.808712 0.191288 0.557483 Li\n0.000000 0.000000 0.980115 Li\n0.333333 0.666667 0.527655 Co\n0.666667 0.333333 0.027655 Co\n0.659630 0.829815 0.786131 Co\n0.170185 0.340370 0.786131 Co\n0.829815 0.659630 0.286131 Co\n0.829815 0.170185 0.286131 Co\n0.170185 0.829815 0.786131 Co\n0.340370 0.170185 0.286131 Co\n0.158696 0.841304 0.399561 O\n0.493048 0.986097 0.671847 O\n0.013903 0.506952 0.671847 O\n0.682609 0.841304 0.399561 O\n0.333333 0.666667 0.894872 O\n0.493048 0.506952 0.671847 O\n0.841304 0.682609 0.899561 O\n0.158696 0.317391 0.399561 O\n0.506952 0.493048 0.171847 O\n0.666667 0.333333 0.394872 O\n0.000000 0.000000 0.179407 O\n0.986097 0.493048 0.171847 O\n0.000000 0.000000 0.679407 O\n0.317391 0.158696 0.899561 O\n0.506952 0.013903 0.171847 O\n0.841304 0.158696 0.899561 O\n",
"nsites": 34,
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"Co",
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"density": 4.797499245681211,
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"volume": 275.8160011416164,
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"formula_full": "Li10 Co8 O16",
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{
"id": "mp-1188581",
"created_at": "2022-09-04T14:43:03.045981Z",
"structure_string": "Si5 H8 Cl4\n1.0\n-4.666862 4.666862 3.594421\n4.666862 -4.666862 3.594421\n4.666862 4.666862 -3.594421\nSi H Cl\n5 8 4\ndirect\n0.250000 0.750000 0.500000 Si\n0.859962 0.620283 0.377900 Si\n0.242384 0.482062 0.622100 Si\n0.379717 0.757616 0.239679 Si\n0.517938 0.140038 0.760321 Si\n0.790392 0.655750 0.194715 H\n0.461034 0.595677 0.805285 H\n0.344250 0.538966 0.134642 H\n0.404323 0.209608 0.865358 H\n0.685451 0.370830 0.339033 H\n0.031797 0.346417 0.660967 H\n0.629170 0.968203 0.314620 H\n0.653583 0.314549 0.685380 H\n0.829454 0.812219 0.602045 Cl\n0.210174 0.227408 0.397955 Cl\n0.187781 0.789826 0.017235 Cl\n0.772592 0.170546 0.982765 Cl\n",
"nsites": 17,
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"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-H-Si",
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"energy": -69.34220544,
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"spacegroup": 82
},
{
"id": "mp-754310",
"created_at": "2022-09-04T14:45:20.012306Z",
"structure_string": "Fe5 O4 F8\n1.0\n3.198624 -3.411389 0.000000\n3.198624 3.411389 0.000000\n0.000000 0.000000 8.937489\nFe O F\n5 4 8\ndirect\n0.000000 0.000000 0.680720 Fe\n0.000000 0.000000 0.319280 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.172975 Fe\n0.500000 0.500000 0.827025 Fe\n0.303124 0.303124 0.345609 O\n0.303124 0.303124 0.654391 O\n0.696876 0.696876 0.345609 O\n0.696876 0.696876 0.654391 O\n0.207971 0.792029 0.500000 F\n0.208735 0.791265 0.825273 F\n0.208735 0.791265 0.174727 F\n0.306200 0.306200 0.000000 F\n0.693800 0.693800 0.000000 F\n0.791265 0.208735 0.174727 F\n0.791265 0.208735 0.825273 F\n0.792029 0.207971 0.500000 F\n",
"nsites": 17,
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"elements": [
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"O",
"F"
],
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"density": 4.215978605145998,
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"formula_full": "Fe5 O4 F8",
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"energy": -114.26102513,
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{
"id": "mp-780142",
"created_at": "2022-09-04T14:45:21.491976Z",
"structure_string": "Li20 Ni16 O32\n1.0\n8.382228 0.000000 0.000000\n0.000000 8.382228 0.000000\n0.000000 0.000000 8.382228\nLi Ni O\n20 16 32\ndirect\n0.053187 0.053187 0.053187 Li\n0.139363 0.375000 0.389363 Li\n0.125000 0.610637 0.639363 Li\n0.110637 0.860637 0.875000 Li\n0.196813 0.196813 0.196813 Li\n0.303187 0.803187 0.696813 Li\n0.389363 0.139363 0.375000 Li\n0.375000 0.389363 0.139363 Li\n0.360637 0.625000 0.889363 Li\n0.446813 0.946813 0.553187 Li\n0.553187 0.446813 0.946813 Li\n0.639363 0.125000 0.610637 Li\n0.625000 0.889363 0.360637 Li\n0.610637 0.639363 0.125000 Li\n0.696813 0.303187 0.803187 Li\n0.803187 0.696813 0.303187 Li\n0.889363 0.360637 0.625000 Li\n0.875000 0.110637 0.860637 Li\n0.860637 0.875000 0.110637 Li\n0.946813 0.553187 0.446813 Li\n0.125000 0.875000 0.375000 Ni\n0.375000 0.125000 0.875000 Ni\n0.625000 0.625000 0.625000 Ni\n0.875000 0.375000 0.125000 Ni\n0.124058 0.125942 0.625000 Ni\n0.125000 0.375942 0.874058 Ni\n0.125942 0.625000 0.124058 Ni\n0.374058 0.375000 0.624058 Ni\n0.375000 0.624058 0.374058 Ni\n0.375942 0.874058 0.125000 Ni\n0.624058 0.374058 0.375000 Ni\n0.625000 0.124058 0.125942 Ni\n0.625942 0.875000 0.875942 Ni\n0.874058 0.125000 0.375942 Ni\n0.875000 0.875942 0.625942 Ni\n0.875942 0.625942 0.875000 Ni\n0.118225 0.115209 0.386828 O\n0.113172 0.881775 0.615209 O\n0.122026 0.622026 0.877974 O\n0.134791 0.131775 0.863172 O\n0.115209 0.386828 0.118225 O\n0.127974 0.372026 0.627974 O\n0.136828 0.634791 0.368225 O\n0.131775 0.863172 0.134791 O\n0.368225 0.136828 0.634791 O\n0.363172 0.365209 0.868225 O\n0.372026 0.627974 0.127974 O\n0.384791 0.613172 0.618225 O\n0.365209 0.868225 0.363172 O\n0.377974 0.377974 0.377974 O\n0.386828 0.118225 0.115209 O\n0.381775 0.884791 0.886828 O\n0.618225 0.384791 0.613172 O\n0.613172 0.618225 0.384791 O\n0.622026 0.877974 0.122026 O\n0.634791 0.368225 0.136828 O\n0.615209 0.113172 0.881775 O\n0.627974 0.127974 0.372026 O\n0.636828 0.865209 0.631775 O\n0.631775 0.636828 0.865209 O\n0.868225 0.363172 0.365209 O\n0.863172 0.134791 0.131775 O\n0.872026 0.872026 0.872026 O\n0.884791 0.886828 0.381775 O\n0.865209 0.631775 0.636828 O\n0.877974 0.122026 0.622026 O\n0.886828 0.381775 0.884791 O\n0.881775 0.615209 0.113172 O\n",
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"formula_full": "Li20 Ni16 O32",
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"spacegroup": 212
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{
"id": "mp-756461",
"created_at": "2022-09-04T14:39:41.189887Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.807295 0.000082 -0.000019\n-2.903507 8.855301 -4.920594\n2.903673 2.896337 4.824338\nLi Mn O\n10 8 16\ndirect\n0.999989 0.249964 0.249981 Li\n0.000012 0.750036 0.750018 Li\n0.917435 0.406544 0.571675 Li\n0.917452 0.906582 0.071669 Li\n0.082564 0.593456 0.428325 Li\n0.082549 0.093418 0.928330 Li\n0.500002 0.249975 0.750005 Li\n0.499998 0.750025 0.249995 Li\n0.000031 0.750018 0.249990 Li\n0.999969 0.249982 0.750010 Li\n0.499986 0.499998 0.500020 Mn\n0.499973 0.749240 0.749312 Mn\n0.500036 0.250763 0.250688 Mn\n0.500002 0.999997 0.999994 Mn\n0.500003 0.000001 0.499994 Mn\n0.500004 0.500001 0.999996 Mn\n0.000000 0.000001 0.499994 Mn\n0.999997 0.500001 0.000003 Mn\n0.753306 0.117760 0.611052 O\n0.753350 0.617631 0.110914 O\n0.246694 0.882240 0.388948 O\n0.246651 0.382370 0.889086 O\n0.739047 0.876641 0.398416 O\n0.739042 0.376624 0.898478 O\n0.260953 0.123359 0.601584 O\n0.260960 0.623375 0.101522 O\n0.261150 0.883141 0.880057 O\n0.260883 0.383149 0.380252 O\n0.741887 0.883132 0.880069 O\n0.741996 0.383145 0.380239 O\n0.258114 0.116868 0.119930 O\n0.258001 0.616855 0.619763 O\n0.738847 0.116859 0.119942 O\n0.739117 0.616849 0.619749 O\n",
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"density": 3.8389745071752235,
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"volume": 330.85768968622193,
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"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -241.29660895,
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"spacegroup": 12
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{
"id": "mp-1293032",
"created_at": "2022-09-04T14:39:25.760250Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.811535 0.005287 -0.004736\n2.910156 8.721327 4.862378\n-2.911944 -2.900927 4.842074\nLi Mn O\n10 8 16\ndirect\n0.750435 0.250259 0.750832 Li\n0.248100 0.749898 0.249449 Li\n0.533847 0.511233 0.580077 Li\n0.184724 0.957815 0.299770 Li\n0.966331 0.988791 0.919771 Li\n0.316263 0.541957 0.200238 Li\n0.977292 0.015389 0.541248 Li\n0.523110 0.484747 0.958471 Li\n0.541998 0.023099 0.564420 Li\n0.958185 0.477218 0.935969 Li\n0.749514 0.750080 0.250142 Mn\n0.249912 0.250081 0.750024 Mn\n0.502211 0.001902 0.005355 Mn\n0.997874 0.498090 0.494527 Mn\n0.750324 0.249967 0.250262 Mn\n0.250057 0.749953 0.749988 Mn\n0.249921 0.250008 0.250016 Mn\n0.749701 0.749858 0.749902 Mn\n0.891340 0.365747 0.129791 O\n0.385138 0.868208 0.612246 O\n0.608780 0.134110 0.370283 O\n0.114709 0.631704 0.887562 O\n0.137008 0.138515 0.388936 O\n0.631619 0.631959 0.871521 O\n0.363403 0.361405 0.111360 O\n0.868036 0.867949 0.628053 O\n0.892614 0.372799 0.622987 O\n0.360038 0.883987 0.097804 O\n0.360287 0.376726 0.635676 O\n0.862733 0.889198 0.117113 O\n0.139855 0.123402 0.864353 O\n0.637287 0.610655 0.382988 O\n0.607612 0.127286 0.877195 O\n0.139741 0.616005 0.401670 O\n",
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"formula_full": "Li10 Mn8 O16",
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},
{
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{
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{
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{
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"structure_string": "Li20 Co16 O32\n1.0\n8.202672 0.000000 0.000000\n0.010658 -8.212244 0.000000\n0.022208 -0.023265 -8.357404\nLi Co O\n20 16 32\ndirect\n0.089877 0.104887 0.910693 Li\n0.384016 0.104475 0.597505 Li\n0.888533 0.102263 0.122038 Li\n0.237340 0.239407 0.759321 Li\n0.728129 0.253761 0.245775 Li\n0.393724 0.386894 0.879702 Li\n0.128692 0.383639 0.587145 Li\n0.886870 0.377796 0.393917 Li\n0.594077 0.403661 0.086824 Li\n0.912890 0.585601 0.585621 Li\n0.110036 0.594811 0.380752 Li\n0.368838 0.601085 0.086290 Li\n0.601737 0.627577 0.893046 Li\n0.773267 0.732890 0.738537 Li\n0.253234 0.755109 0.256476 Li\n0.874998 0.896473 0.906592 Li\n0.605802 0.891564 0.635977 Li\n0.400345 0.883051 0.403704 Li\n0.096578 0.881053 0.106563 Li\n0.611162 0.093462 0.410095 Li\n0.371542 0.121147 0.124474 Co\n0.119492 0.121315 0.370964 Co\n0.377490 0.372051 0.371705 Co\n0.119969 0.621883 0.871740 Co\n0.624919 0.623471 0.378031 Co\n0.117698 0.869833 0.625857 Co\n0.361480 0.875458 0.872480 Co\n0.624705 0.373694 0.629100 Co\n0.869816 0.619352 0.129623 Co\n0.621745 0.123337 0.876559 Co\n0.870254 0.125310 0.624084 Co\n0.118775 0.368897 0.125880 Co\n0.869321 0.370034 0.878491 Co\n0.376350 0.620151 0.623202 Co\n0.621001 0.871197 0.126230 Co\n0.868437 0.873886 0.372909 Co\n0.612359 0.111475 0.112066 O\n0.385230 0.127898 0.891197 O\n0.873364 0.116116 0.382081 O\n0.108887 0.128204 0.605081 O\n0.360464 0.118780 0.360762 O\n0.631078 0.135479 0.641227 O\n0.131035 0.130230 0.137927 O\n0.858760 0.133335 0.862169 O\n0.120081 0.357740 0.357611 O\n0.632807 0.361478 0.863178 O\n0.863450 0.362450 0.642002 O\n0.358175 0.360570 0.122970 O\n0.104344 0.365576 0.894346 O\n0.632173 0.385286 0.395910 O\n0.385274 0.376498 0.626193 O\n0.874806 0.378247 0.116091 O\n0.865776 0.605752 0.896791 O\n0.110630 0.608627 0.134046 O\n0.619221 0.611377 0.613977 O\n0.388688 0.624676 0.388103 O\n0.138992 0.618397 0.614428 O\n0.369540 0.617821 0.856392 O\n0.629768 0.632988 0.140814 O\n0.862460 0.634342 0.363620 O\n0.376283 0.859086 0.628892 O\n0.109377 0.874476 0.875790 O\n0.858502 0.859482 0.139301 O\n0.632462 0.861113 0.360442 O\n0.384448 0.882682 0.122857 O\n0.104136 0.885921 0.370243 O\n0.629309 0.881947 0.887875 O\n0.861712 0.889029 0.604017 O\n",
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}