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{
"id": "mp-849145",
"created_at": "2022-09-04T14:47:07.771196Z",
"structure_string": "Li3 V1 Fe3 O8\n1.0\n5.916750 0.000000 0.000000\n-2.932929 5.189148 0.000000\n-0.037188 -3.421758 4.919336\nLi V Fe O\n3 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.694459 0.455763 0.780360 O\n0.199420 0.443646 0.784647 O\n0.691931 0.960501 0.785399 O\n0.217426 0.978891 0.771222 O\n0.782574 0.021109 0.228778 O\n0.308069 0.039499 0.214601 O\n0.800580 0.556354 0.215353 O\n0.305541 0.544237 0.219640 O\n",
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},
{
"id": "mp-1235940",
"created_at": "2022-09-04T14:47:07.781468Z",
"structure_string": "Li1 Lu2 W2 Cl2 O8\n1.0\n-5.848244 -0.085356 1.297419\n-1.862973 -6.063442 1.857667\n0.105250 -0.020407 7.160344\nLi Lu W Cl O\n1 2 2 2 8\ndirect\n0.253097 0.751141 0.059668 Li\n0.258424 0.219711 0.857573 Lu\n0.744213 0.772998 0.146462 Lu\n0.386856 0.323118 0.279650 W\n0.630455 0.648891 0.723792 W\n0.003229 0.034976 0.220313 Cl\n0.994873 0.962513 0.796710 Cl\n0.353366 0.251239 0.547685 O\n0.656081 0.754833 0.462298 O\n0.430930 0.483812 0.792612 O\n0.541134 0.550338 0.189829 O\n0.918857 0.479563 0.801752 O\n0.093977 0.526253 0.181068 O\n0.479904 0.120436 0.113714 O\n0.515022 0.870177 0.863910 O\n",
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"formula_full": "Li1 Lu2 W2 Cl2 O8",
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"updated_at": "2021-11-28T01:37:55.842000Z",
"spacegroup": 1
},
{
"id": "mp-1193060",
"created_at": "2022-09-04T14:47:07.782530Z",
"structure_string": "Fe12 Mo12 C4\n1.0\n0.000000 5.532413 5.532413\n5.532413 0.000000 5.532413\n5.532413 5.532413 0.000000\nFe Mo C\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.730156 0.423281 0.423281 Fe\n0.423281 0.730156 0.423281 Fe\n0.423281 0.423281 0.730156 Fe\n0.423281 0.423281 0.423281 Fe\n0.519844 0.826719 0.826719 Fe\n0.826719 0.519844 0.826719 Fe\n0.826719 0.826719 0.519844 Fe\n0.826719 0.826719 0.826719 Fe\n0.796997 0.796997 0.203003 Mo\n0.203003 0.203003 0.796997 Mo\n0.796997 0.203003 0.796997 Mo\n0.203003 0.796997 0.203003 Mo\n0.203003 0.796997 0.796997 Mo\n0.796997 0.203003 0.203003 Mo\n0.453003 0.453003 0.046997 Mo\n0.046997 0.046997 0.453003 Mo\n0.453003 0.046997 0.453003 Mo\n0.046997 0.453003 0.046997 Mo\n0.046997 0.453003 0.453003 Mo\n0.453003 0.046997 0.046997 Mo\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Fe12 Mo12 C4",
"formula_reduced": "Fe3Mo3C",
"formula_anonymous": "AB3C3",
"energy": -269.70322283,
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"spacegroup": 227
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{
"id": "mp-1229318",
"created_at": "2022-09-04T14:47:07.783554Z",
"structure_string": "Al4 H60 Se6 O56\n1.0\n-6.154960 0.000000 0.851172\n-0.006142 0.000000 -7.630346\n0.000000 -27.531522 0.000000\nAl H Se O\n4 60 6 56\ndirect\n0.513258 0.267457 0.862147 Al\n0.486742 0.732543 0.362147 Al\n0.520933 0.822722 0.060641 Al\n0.479067 0.177278 0.560641 Al\n0.811039 0.291423 0.927984 H\n0.188961 0.708577 0.427984 H\n0.491519 0.962246 0.820974 H\n0.508481 0.037754 0.320974 H\n0.460667 0.451536 0.202403 H\n0.539333 0.548464 0.702403 H\n0.669317 0.847458 0.973494 H\n0.330683 0.152542 0.473494 H\n0.683718 0.576126 0.199135 H\n0.316282 0.423874 0.699135 H\n0.132149 0.672986 0.042328 H\n0.867851 0.327014 0.542328 H\n0.415282 0.890707 0.743709 H\n0.584718 0.109293 0.243709 H\n0.326262 0.101549 0.075298 H\n0.673738 0.898451 0.575298 H\n0.475669 0.633098 0.141833 H\n0.524331 0.366902 0.641833 H\n0.213550 0.808623 0.998413 H\n0.786450 0.191377 0.498413 H\n0.317934 0.061768 0.927947 H\n0.682066 0.938232 0.427947 H\n0.698897 0.046782 0.995692 H\n0.301103 0.953218 0.495692 H\n0.709370 0.994017 0.854662 H\n0.290630 0.005983 0.354662 H\n0.899105 0.418454 0.882837 H\n0.100895 0.581546 0.382837 H\n0.609952 0.713859 0.765512 H\n0.390048 0.286141 0.265512 H\n0.900493 0.987425 0.073331 H\n0.099507 0.012575 0.573331 H\n0.683173 0.456146 0.786463 H\n0.316827 0.543854 0.286463 H\n0.340434 0.263310 0.949118 H\n0.659566 0.736690 0.449118 H\n0.876678 0.842839 0.115614 H\n0.123322 0.157161 0.615614 H\n0.524321 0.094603 0.114343 H\n0.475679 0.905397 0.614343 H\n0.469681 0.510946 0.022282 H\n0.530319 0.489054 0.522282 H\n0.318222 0.545596 0.874881 H\n0.681778 0.454404 0.374881 H\n0.722983 0.550629 0.042695 H\n0.277017 0.449371 0.542695 H\n0.568154 0.587085 0.895721 H\n0.431846 0.412915 0.395721 H\n0.680018 0.245104 0.776912 H\n0.319982 0.754896 0.276912 H\n0.837644 0.722727 0.739322 H\n0.162356 0.277273 0.239322 H\n0.128732 0.117668 0.845419 H\n0.871268 0.882332 0.345419 H\n0.280604 0.759208 0.136181 H\n0.719396 0.240792 0.636181 H\n0.234822 0.812220 0.779012 H\n0.765178 0.187780 0.279012 H\n0.203474 0.235436 0.797377 H\n0.796526 0.764564 0.297377 H\n0.028881 0.888167 0.212541 Se\n0.971119 0.111833 0.712541 Se\n0.990173 0.780191 0.899839 Se\n0.009827 0.219809 0.399839 Se\n0.039422 0.318648 0.023986 Se\n0.960578 0.681352 0.523986 Se\n0.805449 0.877966 0.084633 O\n0.194551 0.122034 0.584633 O\n0.390716 0.186406 0.922899 O\n0.609284 0.813594 0.422899 O\n0.413185 0.723298 0.120313 O\n0.586815 0.276702 0.620313 O\n0.067942 0.601262 0.872829 O\n0.932058 0.398738 0.372829 O\n0.847356 0.740069 0.240844 O\n0.152644 0.259931 0.740844 O\n0.467984 0.056239 0.081575 O\n0.532016 0.943761 0.581575 O\n0.232320 0.220699 0.833324 O\n0.767680 0.779301 0.333324 O\n0.572119 0.505143 0.178953 O\n0.427881 0.494857 0.678953 O\n0.952235 0.092497 0.213292 O\n0.047765 0.907503 0.713292 O\n0.392364 0.843687 0.777283 O\n0.607636 0.156313 0.277283 O\n0.465463 0.505139 0.875092 O\n0.534537 0.494861 0.375092 O\n0.049309 0.815901 0.155289 O\n0.950691 0.184099 0.655289 O\n0.752428 0.718386 0.928034 O\n0.247572 0.281614 0.428034 O\n0.713276 0.639735 0.751437 O\n0.286724 0.360265 0.251437 O\n0.561610 0.030499 0.849824 O\n0.438390 0.969501 0.349824 O\n0.841772 0.236832 0.985541 O\n0.158228 0.763168 0.485541 O\n0.965842 0.495411 0.052436 O\n0.034158 0.504589 0.552436 O\n0.641631 0.336284 0.801035 O\n0.358369 0.663716 0.301035 O\n0.272859 0.903456 0.238797 O\n0.727141 0.096544 0.738797 O\n0.791181 0.313810 0.892433 O\n0.208819 0.686190 0.392433 O\n0.581453 0.598597 0.038535 O\n0.418547 0.401403 0.538535 O\n0.957316 0.931117 0.857055 O\n0.042684 0.068883 0.357055 O\n0.081155 0.162547 0.064276 O\n0.918845 0.837453 0.564276 O\n0.237752 0.780977 0.033311 O\n0.762248 0.219023 0.533311 O\n0.616608 0.924256 0.999171 O\n0.383392 0.075744 0.499171 O\n0.269700 0.384452 0.993229 O\n0.730300 0.615548 0.493229 O\n0.178159 0.866637 0.939841 O\n0.821841 0.133363 0.439841 O\n0.601917 0.125328 0.177624 O\n0.398083 0.874672 0.677624 O\n",
"nsites": 126,
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"elements": [
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],
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"formula_full": "Al4 H60 Se6 O56",
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"spacegroup": 4
},
{
"id": "mp-1028380",
"created_at": "2022-09-04T14:47:07.785697Z",
"structure_string": "Cs1 Mg14 Ni1\n1.0\n6.581096 0.160123 0.000000\n-3.151877 5.459211 0.000000\n0.000000 0.000000 10.713493\nCs Mg Ni\n1 14 1\ndirect\n0.097299 0.798649 0.125000 Cs\n0.160266 0.330133 0.625000 Mg\n0.178299 0.839149 0.625000 Mg\n0.597726 0.303066 0.125000 Mg\n0.666464 0.325592 0.625000 Mg\n0.597726 0.794658 0.125000 Mg\n0.666464 0.840871 0.625000 Mg\n0.351987 0.183091 0.384123 Mg\n0.351987 0.183091 0.865877 Mg\n0.351987 0.668898 0.384123 Mg\n0.351987 0.668898 0.865877 Mg\n0.870149 0.185075 0.337689 Mg\n0.870149 0.185075 0.912311 Mg\n0.832174 0.666088 0.405224 Mg\n0.832174 0.666088 0.844776 Mg\n0.223159 0.361579 0.125000 Ni\n",
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{
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"structure_string": "Nb2 Ni2 Te10\n1.0\n1.854018 -6.879033 0.000000\n1.854018 6.879033 0.000000\n0.000000 0.000000 15.270289\nNb Ni Te\n2 2 10\ndirect\n0.490589 0.509411 0.250000 Nb\n0.509411 0.490589 0.750000 Nb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.399877 0.600123 0.423851 Te\n0.600123 0.399877 0.576149 Te\n0.600123 0.399877 0.923851 Te\n0.399877 0.600123 0.076149 Te\n0.832769 0.167231 0.250000 Te\n0.167231 0.832769 0.750000 Te\n0.900770 0.099230 0.645147 Te\n0.099230 0.900770 0.354853 Te\n0.099230 0.900770 0.145147 Te\n0.900770 0.099230 0.854853 Te\n",
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{
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"structure_string": "Li8 Nb4 S12\n1.0\n5.360425 3.123018 0.000000\n-5.360425 3.123018 0.000000\n0.000000 2.407544 12.228979\nLi Nb S\n8 4 12\ndirect\n0.852361 0.677421 0.999437 Li\n0.000000 0.500000 0.500000 Li\n0.912909 0.087091 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.322579 0.147639 0.500563 Li\n0.677421 0.852361 0.499437 Li\n0.087091 0.912909 0.250000 Li\n0.147639 0.322579 0.000563 Li\n0.727491 0.272509 0.250000 Nb\n0.554056 0.445944 0.750000 Nb\n0.445944 0.554056 0.250000 Nb\n0.272509 0.727491 0.750000 Nb\n0.949455 0.774035 0.635236 S\n0.704822 0.532353 0.380091 S\n0.876916 0.399303 0.864234 S\n0.467647 0.295178 0.119909 S\n0.774035 0.949455 0.135236 S\n0.399303 0.876916 0.364234 S\n0.600697 0.123084 0.635766 S\n0.225965 0.050545 0.864764 S\n0.532353 0.704822 0.880091 S\n0.123084 0.600697 0.135766 S\n0.295178 0.467647 0.619909 S\n0.050545 0.225965 0.364764 S\n",
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{
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"structure_string": "Ca1 As2 F12\n1.0\n5.376054 0.000000 0.000000\n0.000000 5.376054 0.000000\n0.000000 0.000000 7.785926\nCa As F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.258205 As\n0.500000 0.000000 0.741795 As\n0.261327 0.227125 0.759494 F\n0.738673 0.772875 0.759494 F\n0.227125 0.738673 0.240506 F\n0.772875 0.261327 0.240506 F\n0.000000 0.500000 0.479377 F\n0.500000 0.000000 0.520623 F\n0.000000 0.500000 0.022824 F\n0.500000 0.000000 0.977176 F\n0.227125 0.261327 0.240506 F\n0.772875 0.738673 0.240506 F\n0.261327 0.772875 0.759494 F\n0.738673 0.227125 0.759494 F\n",
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{
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"spacegroup": 9
},
{
"id": "mp-20809",
"created_at": "2022-09-04T14:47:07.793935Z",
"structure_string": "Cr4 In1 Cu1 Se8\n1.0\n0.000000 5.351681 5.351681\n5.351681 0.000000 5.351681\n5.351681 5.351681 0.000000\nCr In Cu Se\n4 1 1 8\ndirect\n0.620531 0.138406 0.620531 Cr\n0.138406 0.620531 0.620531 Cr\n0.620531 0.620531 0.138406 Cr\n0.620531 0.620531 0.620531 Cr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.384015 0.384015 0.384015 Se\n0.859509 0.859509 0.421474 Se\n0.421474 0.859509 0.859509 Se\n0.859509 0.859509 0.859509 Se\n0.384015 0.847955 0.384015 Se\n0.384015 0.384015 0.847955 Se\n0.859509 0.421474 0.859509 Se\n0.847955 0.384015 0.384015 Se\n",
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"elements": [
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],
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"density_atomic": 0.0456696186274571,
"volume": 306.54952725142834,
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"formula_full": "Cr4 In1 Cu1 Se8",
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"updated_at": "2021-11-28T01:37:54.345000Z",
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{
"id": "mp-976824",
"created_at": "2022-09-04T14:47:07.795041Z",
"structure_string": "Mg1 Pb3\n1.0\n-2.409325 2.409325 5.081445\n2.409325 -2.409325 5.081445\n2.409325 2.409325 -5.081445\nMg Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n",
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"elements": [
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"chemical_system": "Mg-Pb",
"density": 9.090332089882944,
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"volume": 117.98804215370353,
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"formula_full": "Mg1 Pb3",
"formula_reduced": "MgPb3",
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"energy": -12.68521648,
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"energy_uncorrected": -12.68521648,
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"updated_at": "2021-11-28T01:37:52.203000Z",
"spacegroup": 139
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{
"id": "mp-9453",
"created_at": "2022-09-04T14:47:07.795319Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n-2.016435 2.016435 8.919239\n2.016435 -2.016435 8.919239\n2.016435 2.016435 -8.919239\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592390 0.592390 0.000000 Sr\n0.407610 0.407610 0.000000 Sr\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.826046 0.826046 0.000000 S\n0.173954 0.173954 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.309931878759118,
"density_atomic": 0.062042067601413925,
"volume": 145.0628637623755,
"volume_molar": 9.706544273619206,
"formula_full": "Sr2 Zn1 Cu2 S2 O2",
"formula_reduced": "Sr2ZnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
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"updated_at": "2021-11-28T01:37:58.651000Z",
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}
]
}