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{
"id": "mp-1030577",
"created_at": "2022-09-04T14:47:23.996089Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.748525 -3.028534 0.000000\n1.748525 3.028534 0.000000\n0.000000 0.000000 39.568788\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328058 Te\n0.333333 0.666667 0.704063 Te\n0.666667 0.333333 0.423369 Te\n0.666667 0.333333 0.515929 Te\n0.333333 0.666667 0.235475 Te\n0.333333 0.666667 0.611021 Te\n0.333333 0.666667 0.093931 Mo\n0.333333 0.666667 0.469690 Mo\n0.666667 0.333333 0.281787 Mo\n0.666667 0.333333 0.657571 W\n0.666667 0.333333 0.053054 Se\n0.666667 0.333333 0.134800 Se\n",
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{
"id": "mp-1209172",
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"structure_string": "Tb4 Sn6 Pb6 S24\n1.0\n-3.956359 0.000000 0.000000\n0.000000 0.000000 -11.690574\n0.000000 -20.548414 0.000000\nTb Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.647837 0.412354 Tb\n0.500000 0.147837 0.587646 Tb\n0.500000 0.825457 0.894842 Tb\n0.500000 0.325457 0.105158 Tb\n0.000000 0.001773 0.750269 Sn\n0.000000 0.501773 0.249731 Sn\n0.000000 0.519294 0.912010 Sn\n0.000000 0.019294 0.087990 Sn\n0.000000 0.993026 0.426235 Sn\n0.000000 0.493026 0.573765 Sn\n0.500000 0.404319 0.741579 Pb\n0.500000 0.904319 0.258421 Pb\n0.500000 0.199273 0.913960 Pb\n0.500000 0.699273 0.086040 Pb\n0.500000 0.771564 0.622151 Pb\n0.500000 0.271564 0.377849 Pb\n0.000000 0.991860 0.875709 S\n0.000000 0.491860 0.124291 S\n0.000000 0.983668 0.626114 S\n0.000000 0.483668 0.373886 S\n0.000000 0.682756 0.509254 S\n0.000000 0.182756 0.490746 S\n0.500000 0.646583 0.258464 S\n0.500000 0.146583 0.741536 S\n0.500000 0.850220 0.757034 S\n0.500000 0.350220 0.242966 S\n0.500000 0.601491 0.841465 S\n0.500000 0.101491 0.158535 S\n0.500000 0.436645 0.982345 S\n0.500000 0.936645 0.017655 S\n0.500000 0.936542 0.492421 S\n0.500000 0.436542 0.507579 S\n0.000000 0.337988 0.842689 S\n0.000000 0.837988 0.157311 S\n0.000000 0.713857 0.970011 S\n0.000000 0.213857 0.029989 S\n0.000000 0.804506 0.360764 S\n0.000000 0.304506 0.639236 S\n0.000000 0.600639 0.676390 S\n0.000000 0.100639 0.323610 S\n",
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"elements": [
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],
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"density": 5.871807021369029,
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"volume": 950.4074565716074,
"volume_molar": 14.308718707069517,
"formula_full": "Tb4 Sn6 Pb6 S24",
"formula_reduced": "Tb2Sn3(PbS4)3",
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"energy": -209.71869002,
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"updated_at": "2021-11-28T01:38:18.367000Z",
"spacegroup": 26
},
{
"id": "mp-657378",
"created_at": "2022-09-04T14:47:36.454743Z",
"structure_string": "Na12 Si8 P4 O32\n1.0\n7.264786 0.000000 0.000000\n0.000000 11.214406 0.000000\n0.000000 0.000000 11.335341\nNa Si P O\n12 8 4 32\ndirect\n0.783584 0.427448 0.487224 Na\n0.716416 0.572552 0.987224 Na\n0.528298 0.835398 0.494392 Na\n0.134527 0.475896 0.928047 Na\n0.471702 0.335398 0.005608 Na\n0.634527 0.024104 0.071953 Na\n0.216416 0.927448 0.012776 Na\n0.865473 0.975896 0.571953 Na\n0.028298 0.664602 0.505608 Na\n0.971702 0.164602 0.994392 Na\n0.365473 0.524104 0.428047 Na\n0.283584 0.072552 0.512776 Na\n0.279723 0.177831 0.218983 Si\n0.877238 0.868512 0.872904 Si\n0.720277 0.677831 0.281017 Si\n0.622762 0.131488 0.372904 Si\n0.122762 0.368512 0.627096 Si\n0.220277 0.822169 0.718983 Si\n0.779723 0.322169 0.781017 Si\n0.377238 0.631488 0.127096 Si\n0.382374 0.276376 0.737016 P\n0.117626 0.723624 0.237016 P\n0.882374 0.223624 0.262984 P\n0.617626 0.776376 0.762984 P\n0.677014 0.570883 0.368707 O\n0.219298 0.684509 0.664497 O\n0.280702 0.315491 0.164497 O\n0.822986 0.429117 0.868707 O\n0.719298 0.815491 0.335503 O\n0.922430 0.662283 0.204413 O\n0.164049 0.309655 0.053859 O\n0.246930 0.397993 0.752385 O\n0.405479 0.541227 0.023802 O\n0.924790 0.309452 0.668112 O\n0.094521 0.458773 0.523802 O\n0.177014 0.929117 0.631293 O\n0.577570 0.337717 0.704413 O\n0.835951 0.809655 0.446141 O\n0.780702 0.184509 0.835503 O\n0.424790 0.190548 0.331888 O\n0.077570 0.162283 0.295587 O\n0.280997 0.256515 0.604397 O\n0.335951 0.690345 0.553859 O\n0.575210 0.690548 0.168112 O\n0.664049 0.190345 0.946141 O\n0.594521 0.041227 0.476198 O\n0.780997 0.243485 0.395603 O\n0.422430 0.837717 0.795587 O\n0.075210 0.809452 0.831888 O\n0.746930 0.102007 0.247615 O\n0.905479 0.958773 0.976198 O\n0.322986 0.070883 0.131293 O\n0.219003 0.743485 0.104397 O\n0.253070 0.602007 0.252385 O\n0.719003 0.756515 0.895603 O\n0.753070 0.897993 0.747615 O\n",
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"volume": 923.49317513872,
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"formula_full": "Na12 Si8 P4 O32",
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"spacegroup": 19
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{
"id": "mp-1188944",
"created_at": "2022-09-04T14:47:22.950484Z",
"structure_string": "N16 Cl4\n1.0\n6.580222 0.000000 0.000000\n0.000000 6.583768 0.000000\n0.000000 0.000000 6.853257\nN Cl\n16 4\ndirect\n0.152980 0.170149 0.506798 N\n0.347020 0.829851 0.006798 N\n0.847020 0.670149 0.993202 N\n0.652980 0.329851 0.493202 N\n0.321853 0.293549 0.512188 N\n0.178147 0.706451 0.012188 N\n0.678147 0.793549 0.987812 N\n0.821853 0.206451 0.487812 N\n0.988740 0.304064 0.510141 N\n0.511260 0.695936 0.010141 N\n0.011260 0.804064 0.989859 N\n0.488740 0.195936 0.489859 N\n0.115201 0.975306 0.497998 N\n0.384799 0.024694 0.997998 N\n0.884799 0.475306 0.002002 N\n0.615201 0.524694 0.502002 N\n0.192221 0.194701 0.010393 Cl\n0.307779 0.805299 0.510393 Cl\n0.807779 0.694701 0.489607 Cl\n0.692221 0.305299 0.989607 Cl\n",
"nsites": 20,
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"elements": [
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"density": 2.046549306323001,
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"volume": 296.90128888745147,
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"formula_full": "N16 Cl4",
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},
{
"id": "mp-1220844",
"created_at": "2022-09-04T14:47:38.510564Z",
"structure_string": "Na9 Sm1 Si4 Se12\n1.0\n6.111046 7.735229 0.000000\n-6.111046 7.735229 0.000000\n0.000000 1.061987 6.990941\nNa Sm Si Se\n9 1 4 12\ndirect\n0.502373 0.001468 0.246802 Na\n0.998532 0.497627 0.753198 Na\n0.173885 0.326798 0.248667 Na\n0.673202 0.826115 0.751333 Na\n0.823592 0.670564 0.251525 Na\n0.329436 0.176408 0.748475 Na\n0.585485 0.414515 0.000000 Na\n0.422329 0.577671 0.500000 Na\n0.909213 0.090787 0.000000 Na\n0.082158 0.917842 0.500000 Sm\n0.824022 0.329484 0.467644 Si\n0.328278 0.823660 0.978356 Si\n0.670516 0.175978 0.532356 Si\n0.176340 0.671722 0.021644 Si\n0.028403 0.207077 0.606896 Se\n0.529968 0.719990 0.110899 Se\n0.722417 0.527762 0.615743 Se\n0.211415 0.022637 0.125872 Se\n0.472238 0.277583 0.384257 Se\n0.977363 0.788585 0.874128 Se\n0.792923 0.971597 0.393104 Se\n0.280010 0.470032 0.889101 Se\n0.876516 0.373942 0.147200 Se\n0.359763 0.876439 0.649552 Se\n0.626058 0.123484 0.852800 Se\n0.123561 0.640237 0.350448 Se\n",
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{
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"created_at": "2022-09-04T14:47:36.225116Z",
"structure_string": "Li1 V1 Te3 O12\n1.0\n8.454533 0.000000 0.000000\n0.000000 4.907114 0.000000\n0.000000 0.092795 5.172676\nLi V Te O\n1 1 3 12\ndirect\n0.706325 0.000000 0.500000 Li\n0.908528 0.000000 0.000000 V\n0.593985 0.500000 0.000000 Te\n0.081096 0.000000 0.500000 Te\n0.395356 0.500000 0.500000 Te\n0.745882 0.245185 0.876278 O\n0.424285 0.288599 0.818834 O\n0.063722 0.200696 0.816830 O\n0.566351 0.715970 0.675480 O\n0.913509 0.798138 0.686944 O\n0.242067 0.749607 0.641859 O\n0.242067 0.250393 0.358141 O\n0.913509 0.201862 0.313056 O\n0.566351 0.284030 0.324520 O\n0.063722 0.799304 0.183170 O\n0.424285 0.711401 0.181166 O\n0.745882 0.754815 0.123722 O\n",
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"formula_full": "Li1 V1 Te3 O12",
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{
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"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
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"formula_full": "Al4 O6",
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{
"id": "mp-1191317",
"created_at": "2022-09-04T14:47:25.002326Z",
"structure_string": "Sr4 Co2 Ge4 O14\n1.0\n0.000046 0.000091 5.395267\n8.261785 0.000207 0.000070\n0.000206 8.261935 0.000139\nSr Co Ge O\n4 2 4 14\ndirect\n0.507084 0.834287 0.334261 Sr\n0.492906 0.665741 0.834282 Sr\n0.507088 0.165713 0.665738 Sr\n0.492905 0.334255 0.165718 Sr\n0.999961 0.999996 0.999994 Co\n0.000004 0.500000 0.499998 Co\n0.951418 0.357239 0.857122 Ge\n0.048586 0.142880 0.357231 Ge\n0.951418 0.642761 0.142876 Ge\n0.048591 0.857120 0.642772 Ge\n0.184351 0.000001 0.500001 O\n0.815653 0.500001 0.999998 O\n0.274093 0.361508 0.861391 O\n0.725910 0.138606 0.361509 O\n0.274093 0.638490 0.138607 O\n0.725907 0.861394 0.638495 O\n0.208285 0.321139 0.418118 O\n0.791409 0.179023 0.918009 O\n0.208300 0.678862 0.581880 O\n0.791415 0.820982 0.081998 O\n0.791705 0.581885 0.321141 O\n0.208596 0.918001 0.820974 O\n0.791708 0.418118 0.678866 O\n0.208612 0.081998 0.179021 O\n",
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{
"id": "mp-1174455",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-2.935846 0.000000 0.000000\n-0.137835 -8.120155 0.000000\n0.910730 2.140314 10.388971\nLi Mn Co O\n8 2 4 14\ndirect\n0.281869 0.143872 0.567479 Li\n0.576917 0.298327 0.143624 Li\n0.866198 0.434051 0.720616 Li\n0.718131 0.856128 0.432521 Li\n0.000000 0.000000 0.000000 Li\n0.133802 0.565949 0.279384 Li\n0.423083 0.701673 0.856376 Li\n0.000000 0.500000 0.000000 Li\n0.436510 0.221911 0.859530 Mn\n0.563490 0.778089 0.140470 Mn\n0.714129 0.357585 0.428218 Co\n0.285871 0.642415 0.571782 Co\n0.870436 0.926647 0.715887 Co\n0.129564 0.073353 0.284113 Co\n0.888990 0.170127 0.728553 O\n0.118093 0.311438 0.292396 O\n0.420183 0.444962 0.852174 O\n0.262857 0.884305 0.577559 O\n0.537941 0.029032 0.151763 O\n0.686058 0.598487 0.437416 O\n0.025662 0.755878 0.018501 O\n0.737143 0.115695 0.422441 O\n0.974338 0.244122 0.981499 O\n0.313942 0.401513 0.562584 O\n0.111010 0.829873 0.271447 O\n0.462059 0.970968 0.848237 O\n0.579817 0.555038 0.147826 O\n0.881907 0.688562 0.707604 O\n",
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