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{
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{
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{
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{
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"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n6.360415 -0.084029 -0.354310\n-0.436820 6.551321 6.298102\n0.287338 -6.379342 6.677683\nCa Sc Co O\n10 4 4 24\ndirect\n0.249948 0.749896 0.132412 Ca\n0.251012 0.249935 0.636941 Ca\n0.115520 0.563460 0.816543 Ca\n0.108024 0.059553 0.319780 Ca\n0.391352 0.439478 0.319912 Ca\n0.385400 0.938042 0.817112 Ca\n0.624527 0.569960 0.674912 Ca\n0.621080 0.069486 0.181746 Ca\n0.879416 0.428639 0.182679 Ca\n0.875040 0.931671 0.674815 Ca\n0.250367 0.249911 0.002994 Sc\n0.248499 0.750514 0.494609 Sc\n0.749955 0.749853 0.000915 Sc\n0.751045 0.249490 0.511114 Sc\n0.492213 0.001539 0.498405 Co\n0.006816 0.498937 0.498478 Co\n0.500709 0.496880 0.996583 Co\n0.999840 0.002742 0.996464 Co\n0.974535 0.190528 0.118876 O\n0.968030 0.677261 0.604004 O\n0.525793 0.308583 0.119921 O\n0.530301 0.825006 0.603598 O\n0.041554 0.800590 0.894890 O\n0.050533 0.315266 0.406934 O\n0.458803 0.700042 0.894275 O\n0.448515 0.183515 0.407645 O\n0.929339 0.383903 0.661873 O\n0.922475 0.884111 0.157446 O\n0.577390 0.614931 0.157510 O\n0.575673 0.116866 0.662366 O\n0.297757 0.528014 0.563214 O\n0.292932 0.020846 0.059973 O\n0.207965 0.478823 0.060256 O\n0.201578 0.974103 0.563224 O\n0.717787 0.461122 0.437205 O\n0.720176 0.969739 0.934229 O\n0.779577 0.530229 0.933449 O\n0.780909 0.038084 0.435579 O\n0.396621 0.388962 0.833915 O\n0.387207 0.890105 0.331139 O\n0.109369 0.608021 0.331459 O\n0.104417 0.111365 0.833860 O\n",
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"formula_full": "Ca10 Sc4 Co4 O24",
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},
{
"id": "mp-754654",
"created_at": "2022-09-04T14:47:14.155220Z",
"structure_string": "Ni4 Sn4 O12\n1.0\n-2.431296 4.728609 0.000291\n-0.000176 -2.989481 4.396885\n6.393604 6.277506 4.267837\nNi Sn O\n4 4 12\ndirect\n0.646525 0.323268 0.030217 Ni\n0.353475 0.676732 0.969782 Ni\n0.646542 0.823277 0.530192 Ni\n0.353458 0.176723 0.469808 Ni\n0.853828 0.926937 0.219290 Sn\n0.853820 0.426933 0.719304 Sn\n0.146180 0.573067 0.280696 Sn\n0.146172 0.073063 0.780710 Sn\n0.950470 0.823605 0.625913 O\n0.950443 0.323592 0.125902 O\n0.550493 0.126889 0.625922 O\n0.550515 0.626875 0.125912 O\n0.752751 0.076334 0.874085 O\n0.752775 0.576370 0.374074 O\n0.247225 0.423630 0.625926 O\n0.247249 0.923666 0.125915 O\n0.449485 0.373125 0.874088 O\n0.449507 0.873111 0.374078 O\n0.049557 0.676408 0.874098 O\n0.049530 0.176395 0.374087 O\n",
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"elements": [
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"density": 6.4793061381278365,
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"volume": 231.0668176468014,
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"formula_full": "Ni4 Sn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "mp-1042291",
"created_at": "2022-09-04T14:47:13.027810Z",
"structure_string": "W2 O4\n1.0\n1.577117 -2.919341 0.000000\n1.577117 2.919341 0.000000\n0.000000 0.000000 10.722759\nW O\n2 4\ndirect\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.665460 0.334540 0.411750 O\n0.665460 0.334540 0.088250 O\n0.334540 0.665460 0.588250 O\n0.334540 0.665460 0.911750 O\n",
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"formula_full": "W2 O4",
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"energy": -56.518661820000005,
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"spacegroup": 63
},
{
"id": "mp-1662514",
"created_at": "2022-09-04T14:47:14.387653Z",
"structure_string": "Li8 V6 Sn6 Te4 O32\n1.0\n3.141743 5.412977 0.017349\n-9.504556 5.459381 0.025109\n-0.006172 0.036255 10.132597\nLi V Sn Te O\n8 6 6 4 32\ndirect\n0.502532 0.168353 0.904313 Li\n0.002561 0.668362 0.904283 Li\n0.989316 0.002956 0.988095 Li\n0.489264 0.502936 0.988068 Li\n0.994051 0.999584 0.497956 Li\n0.493885 0.499486 0.497959 Li\n0.500108 0.833235 0.399701 Li\n0.000072 0.333232 0.399675 Li\n0.250707 0.585088 0.212349 V\n0.747561 0.912599 0.714694 V\n0.247422 0.412465 0.714647 V\n0.750588 0.085161 0.212400 V\n0.502760 0.668952 0.712223 V\n0.002897 0.168917 0.712255 V\n0.250793 0.913585 0.713470 Sn\n0.750724 0.413553 0.713511 Sn\n0.499443 0.333013 0.214859 Sn\n0.999497 0.833023 0.214882 Sn\n0.249079 0.085596 0.212894 Sn\n0.749061 0.585573 0.212895 Sn\n0.510103 0.155825 0.497253 Te\n0.010114 0.655787 0.497218 Te\n0.507118 0.832006 0.978387 Te\n0.007003 0.331903 0.978552 Te\n0.264650 0.243078 0.330554 O\n0.764710 0.743057 0.330582 O\n0.497590 0.168639 0.104507 O\n0.997607 0.668606 0.104529 O\n0.000751 0.999776 0.317580 O\n0.500776 0.499752 0.317549 O\n0.994365 0.994316 0.806732 O\n0.494303 0.494230 0.806644 O\n0.226225 0.927212 0.097725 O\n0.726233 0.427201 0.097749 O\n0.751532 0.072374 0.595889 O\n0.251434 0.572214 0.595831 O\n0.504807 0.841758 0.608606 O\n0.004729 0.341679 0.608562 O\n0.727697 0.767629 0.844560 O\n0.227668 0.267547 0.844543 O\n0.501934 0.340117 0.601847 O\n0.001894 0.840348 0.601841 O\n0.249605 0.075270 0.595116 O\n0.749479 0.575111 0.595049 O\n0.732030 0.239049 0.326367 O\n0.231939 0.739016 0.326376 O\n0.502886 0.019472 0.336105 O\n0.002830 0.519528 0.336281 O\n0.499194 0.979911 0.844262 O\n0.999141 0.479843 0.844175 O\n0.280768 0.761974 0.847213 O\n0.780691 0.261917 0.847238 O\n0.769554 0.929361 0.105342 O\n0.269480 0.429368 0.105409 O\n0.493546 0.649865 0.099206 O\n0.993588 0.149897 0.099165 O\n",
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"formula_full": "Li8 V6 Sn6 Te4 O32",
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{
"id": "mp-1198048",
"created_at": "2022-09-04T14:47:14.964473Z",
"structure_string": "Li4 Cu6 Se8 O28\n1.0\n0.000000 5.064066 0.000000\n-8.185613 2.532033 -6.807423\n-8.219467 2.532033 8.078214\nLi Cu Se O\n4 6 8 28\ndirect\n0.687604 0.015886 0.124402 Li\n0.327891 0.484114 0.375598 Li\n0.312396 0.984114 0.875598 Li\n0.672109 0.515886 0.624402 Li\n0.114529 0.244068 0.029554 Cu\n0.888151 0.255932 0.470446 Cu\n0.885471 0.755932 0.970446 Cu\n0.111849 0.744068 0.529554 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.712224 0.728081 0.402844 Se\n0.343148 0.771919 0.097156 Se\n0.287776 0.271919 0.597156 Se\n0.656852 0.228081 0.902844 Se\n0.944217 0.458638 0.207068 Se\n0.109922 0.041362 0.292932 Se\n0.055783 0.541362 0.792932 Se\n0.890078 0.958638 0.707068 Se\n0.143821 0.551160 0.114582 O\n0.309562 0.948840 0.385418 O\n0.856179 0.448840 0.885418 O\n0.690438 0.051160 0.614582 O\n0.849435 0.360223 0.131579 O\n0.841237 0.139777 0.368421 O\n0.150565 0.639777 0.868421 O\n0.158763 0.860223 0.631579 O\n0.114563 0.382007 0.310833 O\n0.307403 0.117993 0.189167 O\n0.885437 0.617993 0.689167 O\n0.692597 0.882007 0.810833 O\n0.650976 0.551350 0.265793 O\n0.968120 0.948650 0.234207 O\n0.349024 0.448650 0.734207 O\n0.031880 0.051350 0.765793 O\n0.035361 0.640479 0.420322 O\n0.596162 0.859521 0.079678 O\n0.964639 0.359521 0.579678 O\n0.403838 0.140479 0.920322 O\n0.499014 0.649003 0.507856 O\n0.155873 0.850997 0.992144 O\n0.500986 0.350997 0.492144 O\n0.844127 0.149003 0.007856 O\n0.756802 0.841443 0.489657 O\n0.587902 0.658557 0.010343 O\n0.243198 0.158557 0.510343 O\n0.412098 0.341443 0.989657 O\n",
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"formula_full": "Li4 Cu6 Se8 O28",
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{
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"created_at": "2022-09-04T14:47:15.002222Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n4.927754 -0.000102 -0.000154\n2.463751 4.838749 -0.000294\n-0.000431 -0.001509 13.399017\nLi Co Si O\n4 4 4 14\ndirect\n0.992542 0.999909 0.999926 Li\n0.991793 0.000299 0.499886 Li\n0.989841 0.992408 0.249971 Li\n0.982380 0.007347 0.749976 Li\n0.792839 0.553623 0.918737 Co\n0.346448 0.446422 0.081268 Co\n0.792832 0.553441 0.581021 Co\n0.346310 0.446580 0.419017 Co\n0.651898 0.796293 0.137604 Si\n0.651632 0.796477 0.362446 Si\n0.448118 0.203422 0.637578 Si\n0.448162 0.203781 0.862406 Si\n0.795311 0.676822 0.249997 O\n0.471988 0.323267 0.750015 O\n0.314091 0.814133 0.123509 O\n0.313946 0.814050 0.376796 O\n0.128172 0.185963 0.876458 O\n0.128026 0.185864 0.623125 O\n0.751552 0.906804 0.873495 O\n0.751474 0.906534 0.626397 O\n0.658121 0.093341 0.373764 O\n0.658237 0.093316 0.126590 O\n0.903016 0.565392 0.061864 O\n0.902870 0.565232 0.437974 O\n0.468264 0.434563 0.562038 O\n0.468348 0.434717 0.938142 O\n",
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{
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"structure_string": "Sc2 Co1 Cu1\n1.0\n-4.729245 5.320600 7.113901\n4.729245 -5.320600 7.113901\n4.729245 5.320600 -7.113901\nSc Co Cu\n2 1 1\ndirect\n0.000000 0.220360 0.220360 Sc\n0.000000 0.779640 0.779640 Sc\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Cu\n",
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{
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"formula_full": "Li4 V2 Fe2 O10",
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{
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{
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"structure_string": "Ni6 Se6 O20\n1.0\n8.175321 0.000000 0.000000\n3.071119 7.621302 0.000000\n2.757487 3.151559 7.177970\nNi Se O\n6 6 20\ndirect\n0.869023 0.712366 0.396215 Ni\n0.130977 0.287634 0.603785 Ni\n0.969555 0.340767 0.210034 Ni\n0.030445 0.659233 0.789966 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234721 0.571846 0.230160 Se\n0.765279 0.428154 0.769840 Se\n0.326507 0.200288 0.948797 Se\n0.673493 0.799712 0.051203 Se\n0.324428 0.830284 0.692690 Se\n0.675572 0.169716 0.307310 Se\n0.715373 0.306028 0.389642 O\n0.284627 0.693972 0.610358 O\n0.267523 0.063185 0.530070 O\n0.732477 0.936815 0.469930 O\n0.213808 0.130759 0.855637 O\n0.786192 0.869241 0.144363 O\n0.486035 0.287808 0.767415 O\n0.513965 0.712192 0.232585 O\n0.134133 0.809161 0.872949 O\n0.865867 0.190839 0.127051 O\n0.893951 0.210062 0.760987 O\n0.106049 0.789938 0.239013 O\n0.877210 0.907645 0.681820 O\n0.122790 0.092355 0.318180 O\n0.313712 0.442435 0.438795 O\n0.686288 0.557565 0.561205 O\n0.168875 0.404397 0.976775 O\n0.831125 0.595603 0.023225 O\n0.049344 0.465723 0.331337 O\n0.950656 0.534277 0.668663 O\n",
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"formula_full": "Ni6 Se6 O20",
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]
}