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{
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{
"id": "mp-704204",
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"structure_string": "Li4 Mo2 P8 O26\n1.0\n5.198707 0.000000 0.000000\n1.390484 7.972434 0.000000\n1.953075 2.110347 13.548053\nLi Mo P O\n4 2 8 26\ndirect\n0.056536 0.326028 0.002008 Li\n0.345843 0.360122 0.480953 Li\n0.654157 0.639878 0.519047 Li\n0.943464 0.673972 0.997992 Li\n0.568990 0.942918 0.740393 Mo\n0.431010 0.057082 0.259607 Mo\n0.144870 0.781254 0.637059 P\n0.658650 0.427195 0.181613 P\n0.991586 0.099681 0.852629 P\n0.712538 0.331873 0.700243 P\n0.287462 0.668127 0.299757 P\n0.855130 0.218746 0.362941 P\n0.008414 0.900319 0.147371 P\n0.341350 0.572805 0.818387 P\n0.722721 0.306130 0.447341 O\n0.535113 0.697221 0.812144 O\n0.289330 0.031256 0.842239 O\n0.810646 0.473420 0.083396 O\n0.140357 0.641516 0.738958 O\n0.859643 0.358484 0.261042 O\n0.902330 0.177314 0.943838 O\n0.962048 0.251874 0.756068 O\n0.500684 0.600777 0.212903 O\n0.594143 0.188832 0.671080 O\n0.499316 0.399223 0.787097 O\n0.718176 0.074400 0.344366 O\n0.782049 0.468739 0.620011 O\n0.710670 0.968744 0.157761 O\n0.217951 0.531261 0.379989 O\n0.841029 0.961506 0.833969 O\n0.281824 0.925600 0.655634 O\n0.464887 0.302779 0.187856 O\n0.158971 0.038494 0.166031 O\n0.189354 0.526580 0.916604 O\n0.097670 0.822686 0.056162 O\n0.277279 0.693870 0.552659 O\n0.847778 0.849193 0.632902 O\n0.405857 0.811168 0.328920 O\n0.037952 0.748126 0.243932 O\n0.152222 0.150807 0.367098 O\n",
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"formula_full": "Li4 Mo2 P8 O26",
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"spacegroup": 2
},
{
"id": "mp-454",
"created_at": "2022-09-04T14:46:16.298737Z",
"structure_string": "Na1 Ga4\n1.0\n-2.138501 2.138501 5.655963\n2.138501 -2.138501 5.655963\n2.138501 2.138501 -5.655963\nNa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Ga\n0.610550 0.610550 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.389450 0.389450 0.000000 Ga\n",
"nsites": 5,
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"volume": 103.46309515526464,
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"formula_full": "Na1 Ga4",
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"updated_at": "2021-11-28T01:37:29.153000Z",
"spacegroup": 139
},
{
"id": "mp-1079195",
"created_at": "2022-09-04T14:46:16.308305Z",
"structure_string": "Sr2 Mn2 P2 F2\n1.0\n4.177430 0.000000 0.000000\n0.000000 4.177430 0.000000\n0.000000 0.000000 9.122368\nSr Mn P F\n2 2 2 2\ndirect\n0.000000 0.500000 0.847500 Sr\n0.500000 0.000000 0.152500 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.334570 P\n0.500000 0.000000 0.665430 P\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
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"volume": 159.1937269945748,
"volume_molar": 11.983587900879265,
"formula_full": "Sr2 Mn2 P2 F2",
"formula_reduced": "SrMnPF",
"formula_anonymous": "ABCD",
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},
{
"id": "mp-22312",
"created_at": "2022-09-04T14:46:16.310166Z",
"structure_string": "Nb8 Fe2 Si2\n1.0\n6.194827 0.000000 0.000000\n0.000000 6.194827 0.000000\n0.000000 0.000000 5.096232\nNb Fe Si\n8 2 2\ndirect\n0.152864 0.331538 0.000000 Nb\n0.331538 0.847136 0.000000 Nb\n0.847136 0.668462 0.000000 Nb\n0.668462 0.847136 0.500000 Nb\n0.152864 0.668462 0.500000 Nb\n0.847136 0.331538 0.500000 Nb\n0.668462 0.152864 0.000000 Nb\n0.331538 0.152864 0.500000 Nb\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.500000 0.500000 0.750000 Si\n0.500000 0.500000 0.250000 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.7359441835625695,
"density_atomic": 0.061358352548189166,
"volume": 195.57239563392008,
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"formula_full": "Nb8 Fe2 Si2",
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"formula_anonymous": "ABC4",
"energy": -111.93940028,
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"updated_at": "2021-11-28T01:37:27.457000Z",
"spacegroup": 124
},
{
"id": "mp-555069",
"created_at": "2022-09-04T14:46:16.320111Z",
"structure_string": "Tb4 Sn2 S10\n1.0\n3.831273 0.000000 0.000000\n0.000000 7.767562 0.000000\n0.000000 0.000000 11.376057\nTb Sn S\n4 2 10\ndirect\n0.500000 0.968159 0.327335 Tb\n0.500000 0.468159 0.172665 Tb\n0.500000 0.531841 0.827335 Tb\n0.500000 0.031841 0.672665 Tb\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.671631 0.596367 S\n0.000000 0.174890 0.196087 S\n0.500000 0.171631 0.903633 S\n0.000000 0.000000 0.500000 S\n0.500000 0.828369 0.096367 S\n0.000000 0.674890 0.303913 S\n0.000000 0.325110 0.696087 S\n0.000000 0.825110 0.803913 S\n0.500000 0.328369 0.403633 S\n0.000000 0.500000 0.000000 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "S-Sn-Tb",
"density": 5.855320617340837,
"density_atomic": 0.04726072675521261,
"volume": 338.54748114374445,
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"formula_full": "Tb4 Sn2 S10",
"formula_reduced": "Tb2SnS5",
"formula_anonymous": "AB2C5",
"energy": -95.65255143,
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"updated_at": "2021-11-28T01:37:26.548000Z",
"spacegroup": 55
},
{
"id": "mp-779024",
"created_at": "2022-09-04T14:46:16.324600Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.026721 0.000000 0.000000\n0.000000 10.393940 0.000000\n0.000000 4.233851 10.677956\nTi N O\n34 12 48\ndirect\n0.250000 0.447591 0.099586 Ti\n0.570742 0.385688 0.121312 Ti\n0.929258 0.385688 0.121312 Ti\n0.072089 0.612106 0.212016 Ti\n0.750000 0.554375 0.230781 Ti\n0.427911 0.612106 0.212016 Ti\n0.923144 0.893662 0.123337 Ti\n0.576856 0.893662 0.123337 Ti\n0.250000 0.948390 0.105278 Ti\n0.571904 0.388118 0.453629 Ti\n0.057266 0.113172 0.212275 Ti\n0.442734 0.113172 0.212275 Ti\n0.928096 0.388118 0.453629 Ti\n0.250000 0.446228 0.434873 Ti\n0.428096 0.611882 0.546371 Ti\n0.071904 0.611882 0.546371 Ti\n0.923185 0.893535 0.447442 Ti\n0.750000 0.553772 0.565127 Ti\n0.576815 0.893535 0.447442 Ti\n0.250000 0.948428 0.429158 Ti\n0.572089 0.387894 0.787984 Ti\n0.250000 0.445625 0.769219 Ti\n0.076815 0.106465 0.552558 Ti\n0.750000 0.051572 0.570842 Ti\n0.927911 0.387894 0.787984 Ti\n0.423185 0.106465 0.552558 Ti\n0.942734 0.886828 0.787725 Ti\n0.557266 0.886828 0.787725 Ti\n0.750000 0.552409 0.900414 Ti\n0.429258 0.614312 0.878688 Ti\n0.070742 0.614312 0.878688 Ti\n0.750000 0.051610 0.894722 Ti\n0.076856 0.106338 0.876663 Ti\n0.423144 0.106338 0.876663 Ti\n0.750000 0.483682 0.089789 N\n0.750000 0.970205 0.078039 N\n0.250000 0.518772 0.244427 N\n0.750000 0.480818 0.422787 N\n0.250000 0.022224 0.242622 N\n0.750000 0.970006 0.441988 N\n0.250000 0.519182 0.577213 N\n0.750000 0.481228 0.755573 N\n0.250000 0.029994 0.558012 N\n0.250000 0.516318 0.910211 N\n0.750000 0.977776 0.757378 N\n0.250000 0.029795 0.921961 N\n0.121619 0.299544 0.150455 O\n0.065702 0.564787 0.061661 O\n0.378381 0.299544 0.150455 O\n0.434298 0.564787 0.061661 O\n0.618793 0.701742 0.183402 O\n0.119793 0.796654 0.149573 O\n0.061577 0.059308 0.065324 O\n0.563448 0.438318 0.270759 O\n0.380207 0.796654 0.149573 O\n0.936552 0.438318 0.270759 O\n0.881207 0.701742 0.183402 O\n0.438423 0.059308 0.065324 O\n0.063897 0.563293 0.395746 O\n0.381153 0.298846 0.484586 O\n0.118847 0.298846 0.484586 O\n0.436103 0.563293 0.395746 O\n0.889865 0.205927 0.181571 O\n0.610135 0.205927 0.181571 O\n0.947359 0.925618 0.274832 O\n0.552641 0.925618 0.274832 O\n0.119702 0.796297 0.486571 O\n0.881153 0.701154 0.515414 O\n0.061568 0.059229 0.395168 O\n0.936103 0.436707 0.604254 O\n0.563897 0.436707 0.604254 O\n0.618847 0.701154 0.515414 O\n0.380298 0.796297 0.486571 O\n0.438432 0.059229 0.395168 O\n0.118793 0.298258 0.816598 O\n0.063448 0.561682 0.729241 O\n0.938432 0.940771 0.604832 O\n0.619702 0.203703 0.513429 O\n0.561568 0.940771 0.604832 O\n0.880298 0.203703 0.513429 O\n0.381207 0.298258 0.816598 O\n0.436552 0.561682 0.729241 O\n0.878381 0.700456 0.849545 O\n0.565702 0.435213 0.938339 O\n0.621619 0.700456 0.849545 O\n0.110135 0.794073 0.818429 O\n0.934298 0.435213 0.938339 O\n0.389865 0.794073 0.818429 O\n0.447359 0.074382 0.725168 O\n0.052641 0.074382 0.725168 O\n0.561577 0.940692 0.934676 O\n0.880207 0.203346 0.850427 O\n0.619793 0.203346 0.850427 O\n0.938423 0.940692 0.934676 O\n",
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{
"id": "mp-1218615",
"created_at": "2022-09-04T14:46:16.318158Z",
"structure_string": "Sr6 Ca4 P6 O24 F2\n1.0\n7.162728 0.000000 0.000000\n-0.003092 9.726509 0.000000\n-0.010947 -4.852342 8.434187\nSr Ca P O F\n6 4 6 24 2\ndirect\n0.242603 0.007161 0.242922 Sr\n0.742447 0.255276 0.243605 Sr\n0.743778 0.756329 0.010435 Sr\n0.743565 0.987300 0.750567 Sr\n0.995646 0.333511 0.668145 Sr\n0.493758 0.667452 0.332317 Sr\n0.492712 0.332347 0.666641 Ca\n0.993458 0.667781 0.332907 Ca\n0.243200 0.753306 0.745688 Ca\n0.242735 0.250170 0.001587 Ca\n0.745839 0.601706 0.630557 P\n0.746129 0.368945 0.971390 P\n0.744419 0.032648 0.403687 P\n0.244226 0.401440 0.370350 P\n0.245550 0.626350 0.028740 P\n0.244643 0.967060 0.599120 P\n0.574230 0.674389 0.741331 O\n0.574085 0.258283 0.933439 O\n0.572625 0.074713 0.335380 O\n0.072444 0.339222 0.258409 O\n0.071729 0.735436 0.079499 O\n0.072459 0.915347 0.659289 O\n0.755559 0.660271 0.508644 O\n0.756097 0.490572 0.151839 O\n0.755274 0.850833 0.339125 O\n0.254420 0.329762 0.481093 O\n0.256337 0.519816 0.845862 O\n0.254585 0.150228 0.674118 O\n0.925797 0.650645 0.734899 O\n0.925640 0.265133 0.916203 O\n0.921290 0.091929 0.356740 O\n0.417828 0.353983 0.260141 O\n0.420904 0.734751 0.093856 O\n0.419994 0.902100 0.642376 O\n0.728458 0.417318 0.543731 O\n0.728572 0.456718 0.874365 O\n0.728807 0.124824 0.587885 O\n0.232783 0.586002 0.467757 O\n0.234024 0.526393 0.113458 O\n0.230646 0.881325 0.414832 O\n0.248788 0.000406 0.982088 F\n0.755917 0.000818 0.004982 F\n",
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{
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"structure_string": "Rb2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.293452 5.293452\n5.293452 0.000000 5.293452\n5.293452 5.293452 0.000000\nRb Nd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.757954 0.242046 0.242046 Cl\n0.242046 0.242046 0.757954 Cl\n0.242046 0.757954 0.757954 Cl\n0.242046 0.757954 0.242046 Cl\n0.757954 0.242046 0.757954 Cl\n0.757954 0.757954 0.242046 Cl\n",
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{
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"structure_string": "Y3 Ag4 Ge4\n1.0\n4.348383 0.000000 0.000000\n0.000000 7.172589 0.000000\n-2.174191 -3.586295 7.253399\nY Ag Ge\n3 4 4\ndirect\n0.873923 0.373923 0.747845 Y\n0.126077 0.626077 0.252155 Y\n0.000000 0.000000 0.000000 Y\n0.330920 0.634187 0.661841 Ag\n0.669080 0.365813 0.338159 Ag\n0.330920 0.027654 0.661841 Ag\n0.669080 0.972346 0.338159 Ag\n0.216838 0.216838 0.433677 Ge\n0.783162 0.783162 0.566323 Ge\n0.500000 0.681703 0.000000 Ge\n0.500000 0.318297 0.000000 Ge\n",
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