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{
"id": "mp-761148",
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{
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"structure_string": "Ge1 Sb2 Te4\n1.0\n13.952652 -2.154730 0.000000\n13.952652 2.154730 0.000000\n13.619893 0.000000 3.717238\nGe Sb Te\n1 2 4\ndirect\n0.429543 0.429543 0.429543 Ge\n0.573472 0.573472 0.573472 Sb\n0.002012 0.002012 0.002012 Sb\n0.130230 0.130230 0.130230 Te\n0.865835 0.865835 0.865835 Te\n0.288630 0.288630 0.288630 Te\n0.710279 0.710279 0.710279 Te\n",
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"updated_at": "2021-11-28T01:38:26.495000Z",
"spacegroup": 160
},
{
"id": "mp-18686",
"created_at": "2022-09-04T14:48:01.377342Z",
"structure_string": "Zr2 Cr10 P6\n1.0\n3.654003 0.000000 0.000000\n0.000000 6.888227 0.000000\n0.000000 1.659140 9.206472\nZr Cr P\n2 10 6\ndirect\n0.750000 0.808478 0.779111 Zr\n0.250000 0.191522 0.220889 Zr\n0.750000 0.314219 0.723466 Cr\n0.250000 0.458792 0.924782 Cr\n0.250000 0.085064 0.915738 Cr\n0.750000 0.914936 0.084262 Cr\n0.250000 0.372869 0.490840 Cr\n0.750000 0.627131 0.509160 Cr\n0.750000 0.134881 0.493679 Cr\n0.250000 0.865119 0.506321 Cr\n0.750000 0.541208 0.075218 Cr\n0.250000 0.685781 0.276534 Cr\n0.750000 0.908359 0.331790 P\n0.250000 0.091641 0.668210 P\n0.750000 0.437337 0.324494 P\n0.250000 0.562663 0.675506 P\n0.750000 0.246686 0.987172 P\n0.250000 0.753314 0.012828 P\n",
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"elements": [
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"density": 6.365250434692183,
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"volume": 231.72323719360318,
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"formula_full": "Zr2 Cr10 P6",
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"spacegroup": 11
},
{
"id": "mp-1246721",
"created_at": "2022-09-04T14:48:01.384885Z",
"structure_string": "Li2 Zr4 P6 O24\n1.0\n-4.197780 -6.782100 0.932580\n-8.518448 -0.657318 2.155937\n-10.700649 -8.821022 -6.578577\nLi Zr P O\n2 4 6 24\ndirect\n0.003352 0.070660 0.369432 Li\n0.996648 0.929340 0.630568 Li\n0.584705 0.140560 0.067270 Zr\n0.423469 0.352416 0.444353 Zr\n0.576531 0.647584 0.555647 Zr\n0.415295 0.859440 0.932730 Zr\n0.970809 0.508810 0.244740 P\n0.171764 0.921051 0.804035 P\n0.239680 0.789218 0.233227 P\n0.760320 0.210782 0.766773 P\n0.828237 0.078949 0.195965 P\n0.029191 0.491190 0.755260 P\n0.148985 0.665092 0.095483 O\n0.718741 0.529589 0.278941 O\n0.179958 0.301976 0.217004 O\n0.630652 0.136113 0.492843 O\n0.342538 0.963810 0.797734 O\n0.304915 0.947364 0.212868 O\n0.138728 0.482143 0.618776 O\n0.335939 0.753683 0.739509 O\n0.918595 0.884721 0.292236 O\n0.453104 0.743120 0.085392 O\n0.122559 0.094498 0.032735 O\n0.181011 0.614567 0.367371 O\n0.818989 0.385433 0.632629 O\n0.877441 0.905502 0.967265 O\n0.546896 0.256880 0.914608 O\n0.081405 0.115279 0.707764 O\n0.664061 0.246317 0.260491 O\n0.861272 0.517857 0.381224 O\n0.695086 0.052637 0.787131 O\n0.657462 0.036190 0.202266 O\n0.369348 0.863887 0.507157 O\n0.820042 0.698024 0.782996 O\n0.281259 0.470411 0.721059 O\n0.851015 0.334908 0.904517 O\n",
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"density_atomic": 0.0717047719590166,
"volume": 502.05863593815025,
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"formula_full": "Li2 Zr4 P6 O24",
"formula_reduced": "LiZr2(PO4)3",
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"energy": -296.89606317,
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"updated_at": "2021-11-28T01:38:26.904000Z",
"spacegroup": 2
},
{
"id": "mp-1211437",
"created_at": "2022-09-04T14:48:01.422409Z",
"structure_string": "La4 W4 O8\n1.0\n-3.222222 3.222222 6.278205\n3.222222 -3.222222 6.278205\n3.222222 3.222222 -6.278205\nLa W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.625000 0.250000 La\n0.375000 0.125000 0.750000 La\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.178628 0.392132 0.213504 O\n0.178628 0.965125 0.786496 O\n0.142132 0.428628 0.713504 O\n0.571372 0.857868 0.286496 O\n0.715125 0.428628 0.286496 O\n0.571372 0.284875 0.713504 O\n0.607868 0.821372 0.786496 O\n0.034875 0.821372 0.213504 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 9.036870883613444,
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"volume": 260.73924329522197,
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"formula_full": "La4 W4 O8",
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"updated_at": "2021-11-28T01:38:22.860000Z",
"spacegroup": 141
},
{
"id": "mp-13287",
"created_at": "2022-09-04T14:48:01.424763Z",
"structure_string": "Ba2 Cu2 Te2 F2\n1.0\n4.448809 0.000000 0.000000\n0.000000 4.448809 0.000000\n0.000000 0.000000 9.526645\nBa Cu Te F\n2 2 2 2\ndirect\n0.000000 0.500000 0.658833 Ba\n0.500000 0.000000 0.341167 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.840878 Te\n0.000000 0.500000 0.159122 Te\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
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"updated_at": "2021-11-28T01:38:20.699000Z",
"spacegroup": 129
},
{
"id": "mp-676545",
"created_at": "2022-09-04T14:48:01.523233Z",
"structure_string": "Cd2 Bi36 O56\n1.0\n8.952111 0.000000 0.000000\n-3.009950 8.842860 0.000000\n-2.884054 -4.230069 23.102346\nCd Bi O\n2 36 56\ndirect\n0.376302 0.343662 0.681738 Cd\n0.699096 0.637146 0.347807 Cd\n0.578466 0.932797 0.892749 Bi\n0.742544 0.640234 0.914776 Bi\n0.474193 0.071753 0.776128 Bi\n0.936405 0.256151 0.549579 Bi\n0.057248 0.625153 0.701858 Bi\n0.439895 0.263290 0.926057 Bi\n0.053662 0.941679 0.610003 Bi\n0.259035 0.467766 0.833602 Bi\n0.011155 0.878226 0.840480 Bi\n0.686253 0.291597 0.414987 Bi\n0.265425 0.586986 0.208519 Bi\n0.974726 0.155238 0.737350 Bi\n0.354066 0.903228 0.375932 Bi\n0.242829 0.717274 0.959986 Bi\n0.737906 0.504488 0.581836 Bi\n0.935025 0.333642 0.911844 Bi\n0.391121 0.244183 0.282464 Bi\n0.691085 0.801097 0.486130 Bi\n0.320138 0.099958 0.505548 Bi\n0.661350 0.740687 0.727545 Bi\n0.978810 0.751159 0.105122 Bi\n0.751908 0.335992 0.044417 Bi\n0.300931 0.449237 0.424895 Bi\n0.751302 0.402504 0.776689 Bi\n0.057531 0.866108 0.257860 Bi\n0.633079 0.052278 0.625109 Bi\n0.361881 0.663994 0.566433 Bi\n0.986610 0.163864 0.176796 Bi\n0.674419 0.493232 0.193449 Bi\n0.975905 0.080280 0.401163 Bi\n0.576451 0.775151 0.092227 Bi\n0.022565 0.686187 0.487851 Bi\n0.947116 0.390080 0.293508 Bi\n0.651459 0.980769 0.258733 Bi\n0.240967 0.429924 0.058565 Bi\n0.389376 0.088436 0.108712 Bi\n0.678659 0.254258 0.944034 O\n0.585173 0.914058 0.794704 O\n0.476667 0.403116 0.860280 O\n0.393151 0.057679 0.863774 O\n0.981071 0.500441 0.614047 O\n0.493841 0.779996 0.954179 O\n0.134841 0.916437 0.735735 O\n0.819694 0.136050 0.456813 O\n0.768811 0.664955 0.015500 O\n0.517119 0.585466 0.507564 O\n0.424237 0.861525 0.516546 O\n0.868188 0.740668 0.556324 O\n0.217131 0.478396 0.924278 O\n0.444612 0.806016 0.457580 O\n0.822940 0.638115 0.682772 O\n0.824946 0.455053 0.498173 O\n0.819111 0.656471 0.815098 O\n0.256990 0.043957 0.318746 O\n0.985910 0.429445 0.749918 O\n0.878114 0.087727 0.617742 O\n0.477959 0.380732 0.372398 O\n0.129060 0.421621 0.132785 O\n0.877127 0.932169 0.767171 O\n0.278756 0.910381 0.709884 O\n0.999759 0.351414 0.007877 O\n0.888999 0.124898 0.255949 O\n0.161299 0.056950 0.203842 O\n0.952160 0.572052 0.927538 O\n0.600219 0.818693 0.648453 O\n0.817203 0.351398 0.204901 O\n0.158986 0.716114 0.305120 O\n0.720754 0.146264 0.720462 O\n0.127203 0.738510 0.186592 O\n0.186524 0.918114 0.432636 O\n0.170582 0.542428 0.492895 O\n0.145250 0.373849 0.247748 O\n0.647108 0.510549 0.009426 O\n0.223162 0.258270 0.468335 O\n0.067960 0.035883 0.532468 O\n0.850974 0.884959 0.906029 O\n0.078056 0.234910 0.828926 O\n0.837633 0.872051 0.144095 O\n0.484881 0.135978 0.438136 O\n0.188723 0.802890 0.571089 O\n0.747677 0.929700 0.336012 O\n0.495147 0.191610 0.042058 O\n0.038297 0.298565 0.371853 O\n0.557744 0.985369 0.137141 O\n0.470745 0.620403 0.148675 O\n0.699353 0.244926 0.569182 O\n0.349394 0.755231 0.832051 O\n0.811707 0.544538 0.117408 O\n0.605441 0.173149 0.301684 O\n0.197871 0.707306 0.856201 O\n0.282634 0.663549 0.049256 O\n0.460878 0.285985 0.174803 O\n",
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"density": 7.848627612688457,
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"volume": 1828.8340194813209,
"volume_molar": 11.71648499148202,
"formula_full": "Cd2 Bi36 O56",
"formula_reduced": "Cd(Bi9O14)2",
"formula_anonymous": "AB18C28",
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"spacegroup": 1
},
{
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"structure_string": "Li4 Mn1 V3 O8\n1.0\n5.099199 0.000000 0.000000\n-0.000051 5.724035 0.000000\n-0.008578 -0.096025 6.581571\nLi Mn V O\n4 1 3 8\ndirect\n0.008837 0.079737 0.376244 Li\n0.506019 0.409418 0.873048 Li\n0.010314 0.584717 0.121372 Li\n0.503409 0.922739 0.627432 Li\n0.502689 0.914439 0.125703 Mn\n0.998346 0.084232 0.875947 V\n0.510109 0.409936 0.368858 V\n0.008902 0.587700 0.628563 V\n0.623568 0.082327 0.873008 O\n0.607252 0.110749 0.385938 O\n0.110092 0.413224 0.861490 O\n0.142084 0.427596 0.383792 O\n0.623403 0.573207 0.603380 O\n0.608712 0.566722 0.146340 O\n0.110445 0.908869 0.631880 O\n0.099417 0.924387 0.117005 O\n",
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"volume": 192.10285188347353,
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{
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"structure_string": "Zn4 Sn2 W2 O12\n1.0\n5.498328 0.000000 0.000000\n0.000000 5.536850 0.000000\n0.000000 5.050696 8.357040\nZn Sn W O\n4 2 2 12\ndirect\n0.483362 0.205074 0.759855 Zn\n0.983362 0.794926 0.740145 Zn\n0.516638 0.794926 0.240145 Zn\n0.016638 0.205074 0.259855 Zn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.195534 0.501141 0.903271 O\n0.695534 0.498859 0.596729 O\n0.804466 0.498859 0.096729 O\n0.304466 0.501141 0.403271 O\n0.374230 0.755678 0.062595 O\n0.874230 0.244322 0.437405 O\n0.625770 0.244322 0.937405 O\n0.125770 0.755678 0.562595 O\n0.131290 0.166671 0.710132 O\n0.631290 0.833329 0.789868 O\n0.368710 0.166671 0.210132 O\n0.868710 0.833329 0.289868 O\n",
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