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{
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{
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"spacegroup": 194
},
{
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"created_at": "2022-09-04T14:39:22.525131Z",
"structure_string": "Ca1 Cu3 Sb4 O12\n1.0\n-3.913976 3.913976 3.913976\n3.913976 -3.913976 3.913976\n3.913976 3.913976 -3.913976\nCa Cu Sb O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.300819 0.825181 0.126000 O\n0.699181 0.174819 0.874000 O\n0.699181 0.825181 0.524362 O\n0.874000 0.699181 0.174819 O\n0.825181 0.126000 0.300819 O\n0.174819 0.475638 0.300819 O\n0.475638 0.300819 0.174819 O\n0.174819 0.874000 0.699181 O\n0.300819 0.174819 0.475638 O\n0.126000 0.300819 0.825181 O\n0.825181 0.524362 0.699181 O\n0.524362 0.699181 0.825181 O\n",
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"elements": [
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"density": 6.298775399893222,
"density_atomic": 0.08339029869979668,
"volume": 239.83605181700548,
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"formula_full": "Ca1 Cu3 Sb4 O12",
"formula_reduced": "CaCu3(SbO3)4",
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},
{
"id": "mp-675245",
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"structure_string": "Bi6 W4 O21\n1.0\n5.057805 0.000000 0.000000\n0.433784 5.082249 0.000000\n1.212845 0.726084 18.565893\nBi W O\n6 4 21\ndirect\n0.541635 0.454339 0.921262 Bi\n0.451712 0.499183 0.691771 Bi\n0.955996 0.005911 0.406043 Bi\n0.923798 0.991877 0.598579 Bi\n0.696680 0.562667 0.100626 Bi\n0.554814 0.536981 0.323161 Bi\n0.952043 0.964831 0.786826 W\n0.077569 0.035048 0.024561 W\n0.450266 0.507459 0.506206 W\n0.123967 0.083452 0.201562 W\n0.722744 0.121740 0.859222 O\n0.381149 0.813326 0.029116 O\n0.195710 0.824562 0.517230 O\n0.660515 0.648434 0.583807 O\n0.167101 0.812945 0.687122 O\n0.117562 0.855357 0.281534 O\n0.176711 0.743831 0.836932 O\n0.267542 0.444182 0.424039 O\n0.879067 0.765045 0.000848 O\n0.702266 0.672319 0.426017 O\n0.192194 0.232924 0.942893 O\n0.271504 0.330603 0.582918 O\n0.696582 0.266422 0.018318 O\n0.681832 0.820924 0.741778 O\n0.099174 0.305102 0.096330 O\n0.072795 0.270515 0.745902 O\n0.946680 0.382169 0.236236 O\n0.627740 0.134092 0.342880 O\n0.713577 0.203220 0.497653 O\n0.991986 0.861377 0.132888 O\n0.475209 0.117283 0.187619 O\n",
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"elements": [
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],
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"density": 8.09060715085699,
"density_atomic": 0.06495727985715596,
"volume": 477.2367326367487,
"volume_molar": 9.270925096067698,
"formula_full": "Bi6 W4 O21",
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"spacegroup": 1
},
{
"id": "mp-1219266",
"created_at": "2022-09-04T14:39:22.527299Z",
"structure_string": "Si4 Ni2 Pd2\n1.0\n3.416871 0.000000 0.000000\n0.000000 5.428800 0.000000\n0.000000 0.000000 5.909457\nSi Ni Pd\n4 2 2\ndirect\n0.500000 0.323912 0.692863 Si\n0.500000 0.823912 0.307137 Si\n0.000000 0.678794 0.848589 Si\n0.000000 0.178794 0.151411 Si\n0.500000 0.492932 0.054195 Ni\n0.500000 0.992932 0.945805 Ni\n0.000000 0.504362 0.431856 Pd\n0.000000 0.004362 0.568144 Pd\n",
"nsites": 8,
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"elements": [
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"density": 6.704245195895607,
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"volume": 109.61752748962634,
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"formula_full": "Si4 Ni2 Pd2",
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"updated_at": "2021-11-28T01:34:32.511000Z",
"spacegroup": 26
},
{
"id": "mp-1017385",
"created_at": "2022-09-04T14:39:23.045898Z",
"structure_string": "Mg12 Cd2 Si2\n1.0\n4.910515 0.000000 0.000000\n0.000000 6.469040 0.000000\n0.000000 0.000000 10.618728\nMg Cd Si\n12 2 2\ndirect\n0.500000 0.250122 0.084289 Mg\n0.500000 0.749878 0.084289 Mg\n0.000000 0.246421 0.914303 Mg\n0.000000 0.753579 0.914303 Mg\n0.000000 0.500000 0.169145 Mg\n0.000000 0.500000 0.666817 Mg\n0.500000 0.750122 0.584289 Mg\n0.500000 0.249878 0.584289 Mg\n0.000000 0.746421 0.414303 Mg\n0.000000 0.253579 0.414303 Mg\n0.000000 0.000000 0.669145 Mg\n0.000000 0.000000 0.166817 Mg\n0.500000 0.500000 0.833905 Cd\n0.500000 0.000000 0.333905 Cd\n0.500000 0.500000 0.332954 Si\n0.500000 0.000000 0.832954 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.8190401591130936,
"density_atomic": 0.047433001561891376,
"volume": 337.3178899320325,
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"formula_full": "Mg12 Cd2 Si2",
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"spacegroup": 38
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{
"id": "mp-1037189",
"created_at": "2022-09-04T14:39:22.433554Z",
"structure_string": "Mg30 Co1 Ni1 O32\n1.0\n8.507031 0.000000 0.000000\n0.000000 8.507031 0.000000\n0.000000 0.000000 8.526775\nMg Co Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248333 0.250383 Mg\n0.000000 0.248333 0.749617 Mg\n0.000000 0.751667 0.250383 Mg\n0.000000 0.751667 0.749617 Mg\n0.500000 0.249600 0.250265 Mg\n0.500000 0.249600 0.749735 Mg\n0.500000 0.750400 0.250265 Mg\n0.500000 0.750400 0.749735 Mg\n0.248333 0.000000 0.250383 Mg\n0.248333 0.000000 0.749617 Mg\n0.249600 0.500000 0.250265 Mg\n0.249600 0.500000 0.749735 Mg\n0.751667 0.000000 0.250383 Mg\n0.751667 0.000000 0.749617 Mg\n0.750400 0.500000 0.250265 Mg\n0.750400 0.500000 0.749735 Mg\n0.249942 0.249942 0.000000 Mg\n0.249288 0.249288 0.500000 Mg\n0.249942 0.750058 0.000000 Mg\n0.249288 0.750712 0.500000 Mg\n0.750058 0.249942 0.000000 Mg\n0.750712 0.249288 0.500000 Mg\n0.750058 0.750058 0.000000 Mg\n0.750712 0.750712 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.249984 0.000000 0.000000 O\n0.251688 0.000000 0.500000 O\n0.249629 0.500000 0.000000 O\n0.249932 0.500000 0.500000 O\n0.750016 0.000000 0.000000 O\n0.748312 0.000000 0.500000 O\n0.750371 0.500000 0.000000 O\n0.750068 0.500000 0.500000 O\n0.249691 0.249691 0.249730 O\n0.249691 0.249691 0.750270 O\n0.249691 0.750309 0.249730 O\n0.249691 0.750309 0.750270 O\n0.750309 0.249691 0.249730 O\n0.750309 0.249691 0.750270 O\n0.750309 0.750309 0.249730 O\n0.750309 0.750309 0.750270 O\n0.000000 0.000000 0.254956 O\n0.000000 0.000000 0.745044 O\n0.000000 0.500000 0.249616 O\n0.000000 0.500000 0.750384 O\n0.500000 0.000000 0.249616 O\n0.500000 0.000000 0.750384 O\n0.500000 0.500000 0.249828 O\n0.500000 0.500000 0.750172 O\n0.000000 0.249984 0.000000 O\n0.000000 0.251688 0.500000 O\n0.000000 0.750016 0.000000 O\n0.000000 0.748312 0.500000 O\n0.500000 0.249629 0.000000 O\n0.500000 0.249932 0.500000 O\n0.500000 0.750371 0.000000 O\n0.500000 0.750068 0.500000 O\n",
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{
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"structure_string": "Mn8 O12 F4\n1.0\n3.172182 -3.327519 0.000000\n3.172182 3.327519 0.000000\n0.000000 0.000000 12.113467\nMn O F\n8 12 4\ndirect\n0.001455 0.998545 0.624524 Mn\n0.001455 0.998545 0.375476 Mn\n0.983126 0.016874 0.125833 Mn\n0.983126 0.016874 0.874167 Mn\n0.514028 0.485972 0.000000 Mn\n0.476131 0.523869 0.500000 Mn\n0.518659 0.481341 0.250275 Mn\n0.518659 0.481341 0.749725 Mn\n0.808863 0.191137 0.250314 O\n0.802571 0.197429 0.000000 O\n0.808863 0.191137 0.749686 O\n0.304071 0.311106 0.625008 O\n0.304071 0.311106 0.374992 O\n0.310213 0.300953 0.125205 O\n0.310213 0.300953 0.874795 O\n0.688894 0.695929 0.625008 O\n0.688894 0.695929 0.374992 O\n0.699047 0.689787 0.125205 O\n0.699047 0.689787 0.874795 O\n0.188371 0.811629 0.500000 O\n0.778979 0.221021 0.500000 F\n0.210460 0.789540 0.243633 F\n0.190351 0.809649 0.000000 F\n0.210460 0.789540 0.756367 F\n",
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{
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"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.643349 -2.846364 0.000000\n1.643349 2.846364 0.000000\n0.000000 0.000000 37.389199\nMo W Se S\n1 3 6 2\ndirect\n0.000000 0.000000 0.093909 Mo\n0.000000 0.000000 0.469664 W\n0.333333 0.666667 0.281813 W\n0.333333 0.666667 0.657534 W\n0.000000 0.000000 0.327161 Se\n0.000000 0.000000 0.702902 Se\n0.333333 0.666667 0.048825 Se\n0.333333 0.666667 0.139003 Se\n0.000000 0.000000 0.236452 Se\n0.000000 0.000000 0.612159 Se\n0.333333 0.666667 0.428452 S\n0.333333 0.666667 0.510874 S\n",
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{
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"structure_string": "La4 V2 Fe2 O12\n1.0\n0.022320 5.679273 -0.003098\n0.020989 -0.003724 7.910495\n5.610158 0.022740 0.014666\nLa V Fe O\n4 2 2 12\ndirect\n0.542946 0.251218 0.509726 La\n0.041462 0.248448 0.988621 La\n0.457047 0.748781 0.490259 La\n0.958541 0.751561 0.011365 La\n0.499988 0.500012 0.999998 V\n0.000003 0.999999 0.500002 V\n0.999958 0.499988 0.500061 Fe\n0.500013 0.000015 0.000016 Fe\n0.977627 0.247116 0.411744 O\n0.477083 0.251872 0.088217 O\n0.022383 0.752877 0.588245 O\n0.522925 0.748130 0.911772 O\n0.784945 0.047157 0.793597 O\n0.300043 0.450901 0.720675 O\n0.215065 0.952839 0.206395 O\n0.699964 0.549100 0.279312 O\n0.228685 0.545126 0.191042 O\n0.713682 0.954327 0.289773 O\n0.771312 0.454863 0.808963 O\n0.286327 0.045669 0.710216 O\n",
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{
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"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.556094 0.000000 0.000000\n0.000000 7.740467 0.000000\n0.000000 0.000000 16.629375\nCa La Mn O\n4 8 12 36\ndirect\n0.007310 0.750000 0.342553 Ca\n0.492690 0.750000 0.842553 Ca\n0.992690 0.250000 0.657447 Ca\n0.507310 0.250000 0.157447 Ca\n0.003209 0.750000 0.005892 La\n0.006657 0.750000 0.676159 La\n0.493343 0.750000 0.176159 La\n0.496791 0.750000 0.505892 La\n0.993343 0.250000 0.323841 La\n0.996791 0.250000 0.994108 La\n0.503209 0.250000 0.494108 La\n0.506657 0.250000 0.823841 La\n0.499485 0.500943 0.332545 Mn\n0.500000 0.500000 0.000000 Mn\n0.500515 0.499057 0.667455 Mn\n0.999485 0.000943 0.167455 Mn\n0.000515 0.999057 0.832545 Mn\n0.000000 0.000000 0.500000 Mn\n0.499485 0.999057 0.332545 Mn\n0.500000 0.000000 0.000000 Mn\n0.500515 0.000943 0.667455 Mn\n0.000000 0.500000 0.500000 Mn\n0.999485 0.499057 0.167455 Mn\n0.000515 0.500943 0.832545 Mn\n0.719434 0.459370 0.239403 O\n0.728058 0.461046 0.908203 O\n0.721747 0.466745 0.573554 O\n0.771942 0.038954 0.408203 O\n0.778253 0.033255 0.073554 O\n0.780566 0.040630 0.739403 O\n0.278253 0.966745 0.426446 O\n0.271942 0.961046 0.091797 O\n0.280566 0.959370 0.760597 O\n0.219434 0.540630 0.260597 O\n0.221747 0.533255 0.926446 O\n0.228058 0.538954 0.591797 O\n0.278253 0.533255 0.426446 O\n0.271942 0.538954 0.091797 O\n0.280566 0.540630 0.760597 O\n0.219434 0.959370 0.260597 O\n0.221747 0.966745 0.926446 O\n0.228058 0.961046 0.591797 O\n0.719434 0.040630 0.239403 O\n0.728058 0.038954 0.908203 O\n0.721747 0.033255 0.573554 O\n0.771942 0.461046 0.408203 O\n0.778253 0.466745 0.073554 O\n0.780566 0.459370 0.739403 O\n0.933200 0.750000 0.497229 O\n0.929313 0.750000 0.160460 O\n0.921966 0.750000 0.829296 O\n0.578034 0.750000 0.329296 O\n0.566800 0.750000 0.997229 O\n0.570687 0.750000 0.660460 O\n0.078034 0.250000 0.170704 O\n0.070687 0.250000 0.839540 O\n0.066800 0.250000 0.502771 O\n0.429313 0.250000 0.339540 O\n0.433200 0.250000 0.002771 O\n0.421966 0.250000 0.670704 O\n",
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{
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"structure_string": "Li4 V2 Fe3 Sb3 O16\n1.0\n6.135425 0.000000 0.000000\n-2.997312 5.363294 0.000000\n-0.189652 -0.142327 9.770776\nLi V Fe Sb O\n4 2 3 3 16\ndirect\n0.326190 0.659785 0.882872 Li\n0.973205 0.987676 0.987734 Li\n0.984251 0.990535 0.503261 Li\n0.649098 0.323977 0.401269 Li\n0.349044 0.679508 0.499031 V\n0.694275 0.344803 0.975851 V\n0.664606 0.832120 0.214844 Fe\n0.834355 0.664204 0.712129 Fe\n0.833028 0.171355 0.712946 Fe\n0.169999 0.832831 0.213902 Sb\n0.170606 0.339026 0.214884 Sb\n0.342944 0.170738 0.714132 Sb\n0.180162 0.852505 0.597363 O\n0.035427 0.521869 0.337427 O\n0.314799 0.655703 0.100643 O\n0.018305 0.011871 0.317670 O\n0.016030 0.016790 0.807405 O\n0.171456 0.330518 0.600495 O\n0.468081 0.960180 0.337524 O\n0.465879 0.504900 0.339474 O\n0.317477 0.157166 0.102705 O\n0.669706 0.842588 0.595479 O\n0.505557 0.460955 0.850060 O\n0.520036 0.035063 0.839830 O\n0.653588 0.318793 0.602815 O\n0.858069 0.687057 0.100709 O\n0.957670 0.468895 0.844192 O\n0.856157 0.178890 0.101193 O\n",
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}