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{
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{
"id": "mp-760261",
"created_at": "2022-09-04T14:47:10.705216Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n6.039596 0.000000 0.000000\n0.000000 9.099610 0.000000\n0.000000 4.009713 8.541510\nLi Cr B O\n12 4 8 24\ndirect\n0.287774 0.865908 0.927298 Li\n0.065543 0.713208 0.814949 Li\n0.212226 0.865908 0.427298 Li\n0.434457 0.713208 0.314949 Li\n0.748555 0.620496 0.513595 Li\n0.248555 0.379504 0.986405 Li\n0.751445 0.620496 0.013595 Li\n0.251445 0.379504 0.486405 Li\n0.565543 0.286792 0.685051 Li\n0.787774 0.134092 0.572702 Li\n0.934457 0.286792 0.185051 Li\n0.712226 0.134092 0.072702 Li\n0.966217 0.767438 0.218925 Cr\n0.466217 0.232562 0.281075 Cr\n0.533783 0.767438 0.718925 Cr\n0.033783 0.232562 0.781075 Cr\n0.714517 0.949670 0.919633 B\n0.785483 0.949670 0.419633 B\n0.339775 0.546686 0.685503 B\n0.839775 0.453314 0.814497 B\n0.160225 0.546686 0.185503 B\n0.660225 0.453314 0.314497 B\n0.214517 0.050330 0.580367 B\n0.285483 0.050330 0.080367 B\n0.607472 0.823567 0.901440 O\n0.255573 0.901845 0.704986 O\n0.731164 0.932775 0.568414 O\n0.892528 0.823567 0.401440 O\n0.244427 0.901845 0.204986 O\n0.790918 0.600848 0.812947 O\n0.768836 0.932775 0.068414 O\n0.318259 0.577117 0.817084 O\n0.433374 0.677906 0.556904 O\n0.709082 0.600848 0.312947 O\n0.933374 0.322094 0.943096 O\n0.181741 0.577117 0.317084 O\n0.066626 0.677906 0.056904 O\n0.818259 0.422883 0.682916 O\n0.290918 0.399152 0.687053 O\n0.566626 0.322094 0.443096 O\n0.681741 0.422883 0.182916 O\n0.231164 0.067225 0.931586 O\n0.209082 0.399152 0.187053 O\n0.755573 0.098155 0.795014 O\n0.107472 0.176433 0.598560 O\n0.268836 0.067225 0.431586 O\n0.744427 0.098155 0.295014 O\n0.392528 0.176433 0.098560 O\n",
"nsites": 48,
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"elements": [
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"Cr",
"B",
"O"
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"volume": 469.4240345974804,
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"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
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"updated_at": "2021-11-28T01:37:54.671000Z",
"spacegroup": 14
},
{
"id": "mp-1197723",
"created_at": "2022-09-04T14:47:06.235016Z",
"structure_string": "Zr12 Mn12 Si24\n1.0\n7.894073 0.000000 0.000000\n0.000000 9.051904 0.000000\n0.000000 0.000000 9.862206\nZr Mn Si\n12 12 24\ndirect\n0.745887 0.825602 0.048439 Zr\n0.745887 0.174398 0.951561 Zr\n0.254113 0.674398 0.548439 Zr\n0.254113 0.325602 0.451561 Zr\n0.254113 0.174398 0.951561 Zr\n0.254113 0.825602 0.048439 Zr\n0.745887 0.325602 0.451561 Zr\n0.745887 0.674398 0.548439 Zr\n0.500000 0.831190 0.321292 Zr\n0.500000 0.168810 0.678708 Zr\n0.500000 0.668810 0.821292 Zr\n0.500000 0.331190 0.178708 Zr\n0.749917 0.584020 0.251461 Mn\n0.749917 0.415980 0.748539 Mn\n0.250083 0.915980 0.751461 Mn\n0.250083 0.084020 0.248539 Mn\n0.250083 0.415980 0.748539 Mn\n0.250083 0.584020 0.251461 Mn\n0.749917 0.084020 0.248539 Mn\n0.749917 0.915980 0.751461 Mn\n0.747024 0.000000 0.500000 Mn\n0.252976 0.500000 0.000000 Mn\n0.252976 0.000000 0.500000 Mn\n0.747024 0.500000 0.000000 Mn\n0.850260 0.834872 0.319106 Si\n0.850260 0.165128 0.680894 Si\n0.149740 0.665128 0.819106 Si\n0.149740 0.334872 0.180894 Si\n0.149740 0.165128 0.680894 Si\n0.149740 0.834872 0.319106 Si\n0.850260 0.334872 0.180894 Si\n0.850260 0.665128 0.819106 Si\n0.500000 0.538723 0.379622 Si\n0.500000 0.461277 0.620378 Si\n0.500000 0.961277 0.879622 Si\n0.500000 0.038723 0.120378 Si\n0.000000 0.539565 0.374194 Si\n0.000000 0.460435 0.625806 Si\n0.000000 0.960435 0.874194 Si\n0.000000 0.039565 0.125806 Si\n0.500000 0.622064 0.106376 Si\n0.500000 0.377936 0.893624 Si\n0.500000 0.877936 0.606376 Si\n0.500000 0.122064 0.393624 Si\n0.000000 0.608893 0.102813 Si\n0.000000 0.391107 0.897187 Si\n0.000000 0.891107 0.602813 Si\n0.000000 0.108893 0.397187 Si\n",
"nsites": 48,
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"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.721132600158661,
"density_atomic": 0.06811238537271384,
"volume": 704.7176477132899,
"volume_molar": 8.84147681371984,
"formula_full": "Zr12 Mn12 Si24",
"formula_reduced": "ZrMnSi2",
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"updated_at": "2021-11-28T01:37:54.855000Z",
"spacegroup": 55
},
{
"id": "mp-1580008",
"created_at": "2022-09-04T14:47:12.224986Z",
"structure_string": "Li2 V2 P8 H8 O28\n1.0\n5.165657 0.072847 -0.102325\n1.252450 6.268790 7.534144\n1.863448 -7.230916 7.050084\nLi V P H O\n2 2 8 8 28\ndirect\n0.241337 0.248181 0.755013 Li\n0.758603 0.751724 0.245073 Li\n0.500022 0.499952 0.499979 V\n0.999956 0.000031 0.000027 V\n0.065292 0.454891 0.273535 P\n0.565653 0.955662 0.773725 P\n0.934700 0.545114 0.726429 P\n0.434326 0.044344 0.226309 P\n0.316916 0.684318 0.077472 P\n0.817272 0.184861 0.577968 P\n0.683159 0.315684 0.922512 P\n0.182699 0.815140 0.422042 P\n0.205449 0.634158 0.890139 H\n0.704093 0.133096 0.391602 H\n0.794567 0.365857 0.109848 H\n0.295923 0.866918 0.608394 H\n0.880643 0.804935 0.832518 H\n0.380628 0.304447 0.332289 H\n0.119394 0.195078 0.167466 H\n0.619309 0.695562 0.667711 H\n0.832677 0.506361 0.371494 O\n0.332824 0.006693 0.872227 O\n0.167274 0.493671 0.628433 O\n0.667152 0.993288 0.127824 O\n0.024015 0.341097 0.193494 O\n0.524602 0.842149 0.693358 O\n0.975921 0.658883 0.806525 O\n0.475471 0.157897 0.306596 O\n0.126143 0.816375 0.074227 O\n0.629257 0.317516 0.573815 O\n0.873960 0.183623 0.925824 O\n0.370709 0.682485 0.426129 O\n0.429217 0.312146 0.874538 O\n0.927982 0.812241 0.374326 O\n0.570898 0.687777 0.125429 O\n0.071968 0.187820 0.625686 O\n0.128937 0.586964 0.180057 O\n0.629096 0.088208 0.681361 O\n0.871156 0.412986 0.819904 O\n0.370837 0.911850 0.318687 O\n0.361784 0.622954 0.940537 O\n0.860826 0.122140 0.441600 O\n0.638254 0.377073 0.059434 O\n0.139159 0.877838 0.558418 O\n0.313562 0.405813 0.349816 O\n0.813643 0.906322 0.850264 O\n0.686312 0.594180 0.650209 O\n0.186427 0.093696 0.149736 O\n",
"nsites": 48,
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"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.657029778571675,
"density_atomic": 0.09370993781555916,
"volume": 512.2188864800453,
"volume_molar": 6.426362988152695,
"formula_full": "Li2 V2 P8 H8 O28",
"formula_reduced": "LiVP4(H2O7)2",
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"energy": -341.04983766000004,
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"updated_at": "2021-11-28T01:37:59.892000Z",
"spacegroup": 2
},
{
"id": "mp-34150",
"created_at": "2022-09-04T14:47:05.460035Z",
"structure_string": "Si16 O32\n1.0\n10.511485 4.638346 0.000000\n-10.511485 4.638346 0.000000\n0.000000 1.226681 10.002513\nSi O\n16 32\ndirect\n0.010904 0.476921 0.220004 Si\n0.969179 0.286579 0.985460 Si\n0.318901 0.471936 0.888165 Si\n0.328820 0.672524 0.345062 Si\n0.327476 0.671180 0.654938 Si\n0.528064 0.681099 0.111835 Si\n0.286579 0.969179 0.985460 Si\n0.476921 0.010904 0.220004 Si\n0.523079 0.989096 0.779996 Si\n0.713421 0.030821 0.014540 Si\n0.471936 0.318901 0.888165 Si\n0.672524 0.328820 0.345062 Si\n0.671180 0.327476 0.654938 Si\n0.681099 0.528064 0.111835 Si\n0.030821 0.713421 0.014540 Si\n0.989096 0.523079 0.779996 Si\n0.656978 0.435672 0.251361 O\n0.845429 0.385470 0.311615 O\n0.435672 0.656978 0.251361 O\n0.385470 0.845429 0.311615 O\n0.597145 0.402855 0.000000 O\n0.597247 0.597247 0.132870 O\n0.355860 0.999438 0.130378 O\n0.674865 0.869998 0.068422 O\n0.999438 0.355860 0.130378 O\n0.869998 0.674865 0.068422 O\n0.623298 0.060034 0.119932 O\n0.538654 0.143525 0.321371 O\n0.060034 0.623298 0.119932 O\n0.650548 0.349452 0.500000 O\n0.869462 0.130538 0.500000 O\n0.143525 0.538654 0.321371 O\n0.856475 0.461346 0.678629 O\n0.130538 0.869462 0.500000 O\n0.349452 0.650548 0.500000 O\n0.939966 0.376702 0.880068 O\n0.461346 0.856475 0.678629 O\n0.376702 0.939966 0.880068 O\n0.130002 0.325135 0.931578 O\n0.000562 0.644140 0.869622 O\n0.325135 0.130002 0.931578 O\n0.644140 0.000562 0.869622 O\n0.402753 0.402753 0.867130 O\n0.402855 0.597145 0.000000 O\n0.614530 0.154571 0.688385 O\n0.564328 0.343022 0.748639 O\n0.154571 0.614530 0.688385 O\n0.343022 0.564328 0.748639 O\n",
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"formula_full": "Si16 O32",
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"energy": -385.58099571,
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},
{
"id": "mp-759082",
"created_at": "2022-09-04T14:47:06.759002Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.214606 0.000000 0.000000\n-2.320525 6.970146 0.000000\n-0.632170 -1.274175 14.911212\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.934660 0.015530 0.204944 Li\n0.731871 0.650362 0.461032 Li\n0.397435 0.315600 0.128117 Li\n0.602565 0.684400 0.871883 Li\n0.268129 0.349638 0.538968 Li\n0.065340 0.984470 0.795056 Li\n0.000000 0.500000 0.000000 V\n0.667167 0.666943 0.666345 V\n0.332833 0.333057 0.333655 V\n0.000000 0.000000 0.000000 Cr\n0.666853 0.166477 0.666682 Cr\n0.333147 0.833523 0.333318 Cr\n0.891392 0.452700 0.214102 P\n0.774338 0.213345 0.453521 P\n0.557386 0.117643 0.880375 P\n0.442614 0.882357 0.119625 P\n0.225662 0.786655 0.546479 P\n0.108608 0.547300 0.785898 P\n0.990237 0.346011 0.737649 O\n0.862286 0.210026 0.553503 O\n0.763793 0.001801 0.888684 O\n0.655721 0.012314 0.404541 O\n0.805119 0.458717 0.113894 O\n0.953592 0.670394 0.584036 O\n0.907175 0.666947 0.778200 O\n0.619261 0.336185 0.250984 O\n0.675920 0.320949 0.928989 O\n0.573597 0.333717 0.445015 O\n0.472906 0.122622 0.780390 O\n0.713832 0.998665 0.082517 O\n0.286168 0.001335 0.917483 O\n0.527094 0.877378 0.219610 O\n0.426403 0.666283 0.554985 O\n0.324080 0.679051 0.071011 O\n0.380739 0.663815 0.749016 O\n0.092825 0.333053 0.221800 O\n0.046408 0.329606 0.415964 O\n0.194881 0.541283 0.886106 O\n0.344279 0.987686 0.595459 O\n0.236207 0.998199 0.111316 O\n0.137714 0.789974 0.446497 O\n0.009763 0.653989 0.262351 O\n0.847247 0.717175 0.976249 F\n0.819632 0.958327 0.690482 F\n0.514677 0.375177 0.643039 F\n0.485323 0.624823 0.356961 F\n0.180368 0.041673 0.309518 F\n0.152753 0.282825 0.023751 F\n",
"nsites": 48,
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"elements": [
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"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
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"energy": -364.6624743800001,
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"spacegroup": 2
},
{
"id": "mp-1080856",
"created_at": "2022-09-04T14:47:05.653734Z",
"structure_string": "Ce16 Se32\n1.0\n14.939362 0.000000 0.000000\n0.000000 14.939362 0.000000\n0.000000 0.000000 13.760202\nCe Se\n16 32\ndirect\n0.279688 0.552067 0.061824 Ce\n0.720312 0.552067 0.438176 Ce\n0.220312 0.052067 0.061824 Ce\n0.779688 0.052067 0.438176 Ce\n0.720312 0.447933 0.061824 Ce\n0.279688 0.447933 0.438176 Ce\n0.779688 0.947933 0.061824 Ce\n0.220312 0.947933 0.438176 Ce\n0.447933 0.279688 0.938176 Ce\n0.447933 0.720312 0.561824 Ce\n0.947933 0.220312 0.938176 Ce\n0.947933 0.779688 0.561824 Ce\n0.552067 0.720312 0.938176 Ce\n0.552067 0.279688 0.561824 Ce\n0.052067 0.779688 0.938176 Ce\n0.052067 0.220312 0.561824 Ce\n0.879243 0.620757 0.500000 Se\n0.120757 0.620757 0.000000 Se\n0.620757 0.120757 0.500000 Se\n0.379243 0.120757 0.000000 Se\n0.120757 0.379243 0.500000 Se\n0.879243 0.379243 0.000000 Se\n0.379243 0.879243 0.500000 Se\n0.620757 0.879243 0.000000 Se\n0.000000 0.239506 0.750000 Se\n0.500000 0.739506 0.750000 Se\n0.000000 0.760494 0.750000 Se\n0.500000 0.260494 0.750000 Se\n0.760494 0.000000 0.250000 Se\n0.260494 0.500000 0.250000 Se\n0.239506 0.000000 0.250000 Se\n0.739506 0.500000 0.250000 Se\n0.321752 0.410835 0.945322 Se\n0.678248 0.410835 0.554678 Se\n0.178248 0.910835 0.945322 Se\n0.821752 0.910835 0.554678 Se\n0.678248 0.589165 0.945322 Se\n0.321752 0.589165 0.554678 Se\n0.821752 0.089165 0.945322 Se\n0.178248 0.089165 0.554678 Se\n0.589165 0.321752 0.054678 Se\n0.589165 0.678248 0.445322 Se\n0.089165 0.178248 0.054678 Se\n0.089165 0.821752 0.445322 Se\n0.410835 0.678248 0.054678 Se\n0.410835 0.321752 0.445322 Se\n0.910835 0.821752 0.054678 Se\n0.910835 0.178248 0.445322 Se\n",
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},
{
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}