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{
"id": "mp-1233628",
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"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.060229 0.017882 -0.010776\n3.046029 5.301775 -0.168047\n9.080470 4.873705 14.955508\nMg V Zn O\n1 12 6 24\ndirect\n0.026893 0.453120 0.001397 Mg\n0.031031 0.426499 0.172817 V\n0.528564 0.424881 0.172699 V\n0.002608 0.500194 0.499204 V\n0.529836 0.947495 0.166851 V\n0.518031 0.469113 0.333654 V\n0.499125 0.500945 0.499255 V\n0.978984 0.570132 0.822976 V\n0.498793 0.002047 0.499567 V\n0.477215 0.057468 0.830868 V\n0.490578 0.528188 0.662303 V\n0.475203 0.573631 0.822212 V\n0.791031 0.993289 0.972265 V\n0.098380 0.974055 0.113602 Zn\n0.135894 0.101666 0.376702 Zn\n0.481035 0.583041 0.984155 Zn\n0.108521 0.166002 0.705235 Zn\n0.892113 0.821980 0.299783 Zn\n0.866118 0.901274 0.620825 Zn\n0.285781 0.208322 0.078190 O\n0.278439 0.216220 0.243733 O\n0.281993 0.635725 0.099722 O\n0.776911 0.208849 0.079801 O\n0.304717 0.684341 0.247525 O\n0.276280 0.246363 0.418040 O\n0.770489 0.218046 0.249684 O\n0.783124 0.654942 0.093397 O\n0.262907 0.704417 0.420761 O\n0.254953 0.269913 0.570723 O\n0.770367 0.682050 0.249656 O\n0.725426 0.253057 0.420904 O\n0.274993 0.750502 0.576083 O\n0.257288 0.300885 0.746416 O\n0.740832 0.296980 0.575712 O\n0.744788 0.729976 0.429314 O\n0.232037 0.340961 0.893853 O\n0.240576 0.770592 0.744354 O\n0.726911 0.756106 0.579415 O\n0.701021 0.311886 0.749481 O\n0.225544 0.793821 0.911998 O\n0.716106 0.802335 0.754669 O\n0.723682 0.371665 0.895949 O\n0.714873 0.817864 0.910675 O\n",
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},
{
"id": "mp-1226303",
"created_at": "2022-09-04T14:45:22.024626Z",
"structure_string": "Cr2 Ag2 Sn2 Se8\n1.0\n-3.896418 3.980972 5.549001\n3.896418 -3.980972 5.549001\n3.896418 3.980972 -5.549001\nCr Ag Sn Se\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.882547 0.632547 0.250000 Ag\n0.117453 0.367453 0.750000 Ag\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.729941 0.738124 0.508183 Se\n0.729941 0.221758 0.991817 Se\n0.717185 0.753112 0.964073 Se\n0.289039 0.753112 0.535927 Se\n0.270059 0.261876 0.491817 Se\n0.270059 0.778242 0.008183 Se\n0.282815 0.246888 0.035927 Se\n0.710961 0.246888 0.464073 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ag-Cr-Se-Sn",
"density": 5.733751722259656,
"density_atomic": 0.04066292142768252,
"volume": 344.2940031964618,
"volume_molar": 14.809906786235592,
"formula_full": "Cr2 Ag2 Sn2 Se8",
"formula_reduced": "CrAgSnSe4",
"formula_anonymous": "ABCD4",
"energy": -70.22822054,
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"spacegroup": 74
},
{
"id": "mp-1187663",
"created_at": "2022-09-04T14:45:22.067717Z",
"structure_string": "Tm6 Ge2\n1.0\n6.582963 0.000000 0.000000\n-3.291482 5.701013 0.000000\n0.000000 0.000000 5.283700\nTm Ge\n6 2\ndirect\n0.172265 0.344529 0.249999 Tm\n0.655472 0.827735 0.249999 Tm\n0.172265 0.827735 0.249999 Tm\n0.827735 0.655470 0.749999 Tm\n0.344529 0.172266 0.749999 Tm\n0.827736 0.172266 0.749999 Tm\n0.333333 0.666667 0.749999 Ge\n0.666666 0.333332 0.249999 Ge\n",
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"formula_full": "Tm6 Ge2",
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},
{
"id": "mp-1176153",
"created_at": "2022-09-04T14:45:21.791415Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.025233 0.000000 0.000000\n0.498834 9.897607 0.000000\n1.324901 2.846237 9.718753\nLi Mn Co O\n9 2 5 16\ndirect\n0.940368 0.684614 0.122633 Li\n0.440839 0.189409 0.125990 Li\n0.307589 0.562469 0.377620 Li\n0.810173 0.062951 0.376265 Li\n0.685253 0.442868 0.626336 Li\n0.183439 0.936454 0.623356 Li\n0.067437 0.314314 0.875907 Li\n0.564879 0.805638 0.872665 Li\n0.124553 0.623834 0.750927 Li\n0.004118 0.000519 0.996923 Mn\n0.369845 0.873781 0.253565 Mn\n0.505226 0.506227 0.990697 Co\n0.874475 0.375586 0.248267 Co\n0.735398 0.742514 0.512507 Co\n0.245843 0.250892 0.500399 Co\n0.634209 0.125684 0.747098 Co\n0.433011 0.848764 0.068674 O\n0.934979 0.352712 0.067953 O\n0.808381 0.725339 0.326268 O\n0.348312 0.225420 0.318440 O\n0.190485 0.605383 0.559436 O\n0.734608 0.104969 0.567756 O\n0.582205 0.468384 0.832998 O\n0.055738 0.976897 0.812965 O\n0.401089 0.522675 0.175534 O\n0.940718 0.026208 0.182138 O\n0.776910 0.401286 0.429056 O\n0.307633 0.896321 0.436090 O\n0.208020 0.275054 0.681914 O\n0.668103 0.780411 0.669652 O\n0.565257 0.149161 0.927991 O\n0.050906 0.643264 0.941978 O\n",
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],
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"density": 4.125614980607823,
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"volume": 291.0044159439845,
"volume_molar": 5.476467358113322,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.41497032,
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},
{
"id": "mp-1096000",
"created_at": "2022-09-04T14:45:22.416088Z",
"structure_string": "Zr1 Ta1 Re2\n1.0\n-4.750998 5.828560 8.264962\n4.750998 -5.828560 8.264962\n4.750998 5.828560 -8.264962\nZr Ta Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Ta\n0.000000 0.254428 0.254428 Re\n0.000000 0.745572 0.745572 Re\n",
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"elements": [
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],
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"density": 1.1691841351235106,
"density_atomic": 0.004369311619736913,
"volume": 915.4760173047237,
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"formula_full": "Zr1 Ta1 Re2",
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"formula_anonymous": "ABC2",
"energy": -27.1876937,
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},
{
"id": "mp-1209466",
"created_at": "2022-09-04T14:45:21.495068Z",
"structure_string": "U8 Co4 S4 O54\n1.0\n4.250934 7.142826 -1.057582\n4.250934 -7.142826 -1.057582\n-8.534644 0.000000 -15.668080\nU Co S O\n8 4 4 54\ndirect\n0.436408 0.901874 0.834145 U\n0.563592 0.098126 0.165855 U\n0.098126 0.563592 0.165855 U\n0.901874 0.436408 0.834145 U\n0.063815 0.612994 0.664857 U\n0.936185 0.387006 0.335143 U\n0.387006 0.936185 0.335143 U\n0.612994 0.063815 0.664857 U\n0.194537 0.194537 0.888603 Co\n0.805463 0.805463 0.111397 Co\n0.695432 0.695432 0.363003 Co\n0.304568 0.304568 0.636997 Co\n0.246162 0.753838 0.000000 S\n0.753838 0.246162 0.000000 S\n0.746705 0.253295 0.500000 S\n0.253295 0.746705 0.500000 S\n0.164928 0.465585 0.634077 O\n0.835072 0.534415 0.365923 O\n0.534415 0.835072 0.365923 O\n0.465585 0.164928 0.634077 O\n0.954909 0.752220 0.682766 O\n0.045091 0.247780 0.317234 O\n0.247780 0.045091 0.317234 O\n0.752220 0.954909 0.682766 O\n0.488984 0.488984 0.320398 O\n0.511016 0.511016 0.679602 O\n0.100307 0.100307 0.597726 O\n0.899693 0.899693 0.402274 O\n0.710865 0.710865 0.463480 O\n0.289135 0.289135 0.536520 O\n0.181449 0.181449 0.981086 O\n0.818551 0.818551 0.018914 O\n0.336782 0.057709 0.860098 O\n0.663218 0.942291 0.139902 O\n0.942291 0.663218 0.139902 O\n0.057709 0.336782 0.860098 O\n0.539148 0.756435 0.817697 O\n0.460852 0.243565 0.182303 O\n0.243565 0.460852 0.182303 O\n0.756435 0.539148 0.817697 O\n0.126080 0.742391 0.551593 O\n0.873920 0.257609 0.448407 O\n0.257609 0.873920 0.448407 O\n0.742391 0.126080 0.551593 O\n0.809991 0.437380 0.549265 O\n0.190009 0.562620 0.450735 O\n0.562620 0.190009 0.450735 O\n0.437380 0.809991 0.549265 O\n0.356344 0.856220 0.707036 O\n0.643656 0.143780 0.292964 O\n0.143780 0.643656 0.292964 O\n0.856220 0.356344 0.707036 O\n0.997154 0.997154 0.842940 O\n0.002846 0.002846 0.157060 O\n0.146132 0.656887 0.792402 O\n0.853868 0.343113 0.207598 O\n0.343113 0.853868 0.207598 O\n0.656887 0.146132 0.792402 O\n0.319737 0.319737 0.737378 O\n0.680263 0.680263 0.262622 O\n0.693328 0.064963 0.948383 O\n0.306672 0.935037 0.051617 O\n0.935037 0.306672 0.051617 O\n0.064963 0.693328 0.948383 O\n0.378590 0.766416 0.950084 O\n0.621410 0.233584 0.049916 O\n0.233584 0.621410 0.049916 O\n0.766416 0.378590 0.950084 O\n0.398655 0.398655 0.921144 O\n0.601344 0.601344 0.078856 O\n",
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{
"id": "mp-769463",
"created_at": "2022-09-04T14:45:20.708311Z",
"structure_string": "Li11 Ti8 Fe5 O32\n1.0\n8.355692 0.000000 0.000000\n-0.004311 8.421895 0.000000\n-0.009615 -0.020744 8.438868\nLi Ti Fe O\n11 8 5 32\ndirect\n0.997613 0.506962 0.494698 Li\n0.883813 0.372908 0.875322 Li\n0.757960 0.751354 0.749636 Li\n0.750073 0.249400 0.252693 Li\n0.625190 0.875017 0.124346 Li\n0.498825 0.002720 0.500556 Li\n0.494490 0.499206 0.000385 Li\n0.366401 0.624030 0.620530 Li\n0.248521 0.742992 0.252330 Li\n0.124740 0.129371 0.377504 Li\n0.999174 0.002825 0.998354 Li\n0.865861 0.132190 0.618498 Ti\n0.878971 0.879382 0.364712 Ti\n0.865741 0.619213 0.122804 Ti\n0.639157 0.128500 0.885020 Ti\n0.629422 0.388527 0.636290 Ti\n0.619812 0.634666 0.377277 Ti\n0.383114 0.865878 0.872346 Ti\n0.373832 0.115606 0.137434 Ti\n0.376803 0.376228 0.373267 Fe\n0.252918 0.245840 0.751637 Fe\n0.123907 0.871993 0.626284 Fe\n0.123267 0.627355 0.874832 Fe\n0.127942 0.372608 0.126663 Fe\n0.905169 0.388063 0.127978 O\n0.896752 0.886836 0.614954 O\n0.901376 0.621944 0.892720 O\n0.874110 0.103303 0.392037 O\n0.888418 0.854568 0.145918 O\n0.860792 0.356329 0.620712 O\n0.861242 0.634391 0.360531 O\n0.856375 0.125206 0.859007 O\n0.645488 0.620048 0.137536 O\n0.639829 0.134776 0.637546 O\n0.640883 0.854782 0.376316 O\n0.621397 0.359400 0.855363 O\n0.626770 0.607482 0.609068 O\n0.605203 0.127072 0.105155 O\n0.605293 0.384596 0.390037 O\n0.602593 0.891794 0.872030 O\n0.391944 0.600580 0.374451 O\n0.380855 0.116315 0.882460 O\n0.383277 0.370928 0.615964 O\n0.362899 0.897182 0.105974 O\n0.374309 0.148520 0.357083 O\n0.349758 0.643571 0.874284 O\n0.355179 0.363033 0.129813 O\n0.346952 0.877465 0.640730 O\n0.146856 0.377898 0.351526 O\n0.132335 0.867743 0.854959 O\n0.137971 0.153056 0.122521 O\n0.122737 0.648590 0.644227 O\n0.130587 0.384896 0.888626 O\n0.113313 0.871383 0.406011 O\n0.119690 0.602347 0.109053 O\n0.112101 0.111149 0.632010 O\n",
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{
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"structure_string": "Ni4 S4 O16\n1.0\n2.859129 4.342378 0.000000\n-6.644772 4.375082 0.000000\n0.000000 0.000000 6.446333\nNi S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.849392 0.250000 S\n0.000000 0.349392 0.250000 S\n0.500000 0.150608 0.750000 S\n0.000000 0.650608 0.750000 S\n0.264524 0.037703 0.750000 O\n0.764524 0.537703 0.750000 O\n0.735476 0.962297 0.250000 O\n0.235476 0.462297 0.250000 O\n0.264524 0.962297 0.250000 O\n0.764524 0.462297 0.250000 O\n0.735476 0.037703 0.750000 O\n0.235476 0.537703 0.750000 O\n0.500000 0.249999 0.940965 O\n0.000000 0.749999 0.940965 O\n0.500000 0.750001 0.440965 O\n0.000000 0.250001 0.440965 O\n0.500000 0.750001 0.059035 O\n0.000000 0.250001 0.059035 O\n0.500000 0.249999 0.559035 O\n0.000000 0.749999 0.559035 O\n",
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{
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