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{
"id": "mp-1190548",
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{
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"nsites": 28,
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"formula_full": "K12 Bi4 O12",
"formula_reduced": "K3BiO3",
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},
{
"id": "mp-1228115",
"created_at": "2022-09-04T14:39:16.365639Z",
"structure_string": "Ba3 Sr1 Ca2 W2 O12\n1.0\n5.984359 0.000000 0.000000\n2.991951 5.215027 0.000000\n2.991087 1.651318 9.800438\nBa Sr Ca W O\n3 1 2 2 12\ndirect\n0.624836 0.624670 0.125691 Ba\n0.125147 0.125336 0.624315 Ba\n0.374747 0.375055 0.874878 Ba\n0.875294 0.874935 0.375159 Sr\n0.999735 0.999896 0.000546 Ca\n0.500260 0.500096 0.499469 Ca\n0.750681 0.750355 0.748784 W\n0.249300 0.249638 0.251222 W\n0.133652 0.595889 0.136555 O\n0.636134 0.094652 0.633280 O\n0.864518 0.405156 0.864499 O\n0.365708 0.904370 0.365627 O\n0.303884 0.389544 0.382737 O\n0.810872 0.882919 0.882007 O\n0.189471 0.118086 0.117560 O\n0.691851 0.621049 0.613808 O\n0.888104 0.339502 0.347251 O\n0.388883 0.846327 0.846400 O\n0.614565 0.149322 0.157119 O\n0.112357 0.653203 0.653093 O\n",
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"formula_full": "Ba3 Sr1 Ca2 W2 O12",
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"updated_at": "2021-11-28T01:34:43.052000Z",
"spacegroup": 1
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{
"id": "mp-1178163",
"created_at": "2022-09-04T14:39:16.366669Z",
"structure_string": "In6 N2 O6\n1.0\n-3.281645 3.298517 4.628098\n3.281645 -3.298517 4.628098\n3.281645 3.298517 -4.628098\nIn N O\n6 2 6\ndirect\n0.991306 0.000000 0.991306 In\n0.395997 0.633954 0.262042 In\n0.991306 0.500000 0.491306 In\n0.628088 0.366046 0.762042 In\n0.501734 0.002874 0.998860 In\n0.995986 0.997126 0.498860 In\n0.787581 0.763933 0.523648 N\n0.759714 0.236067 0.023648 N\n0.245775 0.761727 0.984048 O\n0.246544 0.757820 0.513059 O\n0.755239 0.766514 0.013059 O\n0.755239 0.242180 0.488725 O\n0.222321 0.238273 0.484048 O\n0.246544 0.233486 0.988725 O\n",
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"volume": 200.3885316486817,
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"formula_full": "In6 N2 O6",
"formula_reduced": "In3NO3",
"formula_anonymous": "AB3C3",
"energy": -82.32181286999999,
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"updated_at": "2021-11-28T01:34:32.581000Z",
"spacegroup": 46
},
{
"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
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"formula_full": "Li8 Ti6 Co6 O24",
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"formula_anonymous": "A3B3C4D12",
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{
"id": "mp-1208290",
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"structure_string": "Te4 P4 Os4\n1.0\n0.000000 -6.213307 0.000000\n-5.753406 0.000000 2.401303\n0.020078 0.000000 -6.373316\nTe P Os\n4 4 4\ndirect\n0.625898 0.833884 0.694690 Te\n0.374102 0.166116 0.305310 Te\n0.125898 0.166116 0.805310 Te\n0.874102 0.833884 0.194690 Te\n0.366466 0.637693 0.892905 P\n0.633534 0.362307 0.107095 P\n0.866466 0.362307 0.607095 P\n0.133534 0.637693 0.392905 P\n0.019190 0.750271 0.786777 Os\n0.980810 0.249729 0.213223 Os\n0.519190 0.249729 0.713223 Os\n0.480810 0.750271 0.286777 Os\n",
"nsites": 12,
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"elements": [
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"density": 10.182358210909765,
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"formula_full": "Te4 P4 Os4",
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{
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"created_at": "2022-09-04T14:39:16.412543Z",
"structure_string": "Li2 Ta2 W2 O13\n1.0\n-3.695061 3.718533 5.245560\n3.695061 -3.718533 5.245560\n3.695061 3.718533 -5.245560\nLi Ta W O\n2 2 2 13\ndirect\n0.565876 0.296991 0.731114 Li\n0.565876 0.834762 0.268886 Li\n0.125635 0.870445 0.255189 Ta\n0.615256 0.870445 0.744811 Ta\n0.120109 0.871483 0.751374 W\n0.120109 0.368734 0.248626 W\n0.428554 0.935015 0.864777 O\n0.070239 0.935015 0.506461 O\n0.065696 0.565696 0.500000 O\n0.070239 0.563778 0.135223 O\n0.428554 0.563778 0.493539 O\n0.454355 0.954355 0.500000 O\n0.813977 0.815040 0.620641 O\n0.194399 0.815040 0.001063 O\n0.178948 0.178948 0.000000 O\n0.194399 0.193336 0.379359 O\n0.813977 0.193336 0.998937 O\n0.816061 0.816061 0.000000 O\n0.607742 0.607742 0.000000 O\n",
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{
"id": "mp-1203830",
"created_at": "2022-09-04T14:39:16.365120Z",
"structure_string": "Ca4 Al8 Si8 O34\n1.0\n-0.086341 0.000000 8.583347\n0.000000 9.401936 0.000000\n-10.338685 -4.700968 -1.957806\nCa Al Si O\n4 8 8 34\ndirect\n0.557954 0.483442 0.331450 Ca\n0.942046 0.151992 0.668550 Ca\n0.442046 0.516558 0.668550 Ca\n0.057954 0.848008 0.331450 Ca\n0.145076 0.782133 0.810984 Al\n0.354924 0.971149 0.189016 Al\n0.854924 0.217867 0.189016 Al\n0.645076 0.028851 0.810984 Al\n0.788661 0.484647 0.593029 Al\n0.711339 0.891618 0.406971 Al\n0.211339 0.515353 0.406971 Al\n0.288661 0.108382 0.593029 Al\n0.808700 0.741970 0.874589 Si\n0.691300 0.867381 0.125411 Si\n0.191300 0.258030 0.125411 Si\n0.308700 0.132619 0.874589 Si\n0.949675 0.706737 0.515427 Si\n0.550325 0.191310 0.484573 Si\n0.050325 0.293263 0.484573 Si\n0.449675 0.808690 0.515427 Si\n0.738504 0.895675 0.861920 O\n0.761496 0.033755 0.138080 O\n0.261496 0.104325 0.138080 O\n0.238504 0.966245 0.861920 O\n0.999302 0.745183 0.886258 O\n0.500698 0.858924 0.113742 O\n0.000698 0.254817 0.113742 O\n0.499302 0.141075 0.886258 O\n0.724836 0.585459 0.742211 O\n0.775164 0.843249 0.257789 O\n0.275164 0.414541 0.257789 O\n0.224836 0.156751 0.742211 O\n0.557040 0.912854 0.650681 O\n0.942960 0.262173 0.349319 O\n0.442960 0.087146 0.349319 O\n0.057040 0.737827 0.650681 O\n0.948514 0.369600 0.604477 O\n0.551486 0.765123 0.395523 O\n0.051486 0.630400 0.395523 O\n0.448514 0.234877 0.604477 O\n0.796793 0.587036 0.493787 O\n0.703207 0.093250 0.506213 O\n0.203207 0.412964 0.506213 O\n0.296793 0.906750 0.493787 O\n0.890453 0.867790 0.501799 O\n0.609547 0.365991 0.498201 O\n0.109547 0.132210 0.498201 O\n0.390453 0.634009 0.501799 O\n0.750000 0.729335 0.000000 O\n0.250000 0.270665 0.000000 O\n0.689033 0.328920 0.181310 O\n0.810967 0.147610 0.818690 O\n0.310967 0.671080 0.818690 O\n0.189033 0.852390 0.181310 O\n",
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"formula_full": "Ca4 Al8 Si8 O34",
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{
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"structure_string": "La12 Mn6 O28\n1.0\n5.572015 0.000000 0.000000\n0.000000 5.596302 0.000000\n0.000000 5.559968 20.351612\nLa Mn O\n12 6 28\ndirect\n0.027539 0.571117 0.676704 La\n0.013030 0.918617 0.316770 La\n0.979108 0.733616 0.508529 La\n0.020892 0.733616 0.008529 La\n0.986970 0.918617 0.816770 La\n0.972461 0.571117 0.176704 La\n0.512022 0.443241 0.819097 La\n0.504142 0.104572 0.177403 La\n0.507560 0.217569 0.009990 La\n0.492440 0.217569 0.509990 La\n0.495858 0.104572 0.677403 La\n0.487978 0.443241 0.319097 La\n0.001558 0.345445 0.903431 Mn\n0.005075 0.147638 0.098040 Mn\n0.994925 0.147638 0.598040 Mn\n0.998442 0.345445 0.403431 Mn\n0.503710 0.852163 0.402229 Mn\n0.496290 0.852163 0.902229 Mn\n0.248237 0.114503 0.881572 O\n0.248357 0.607145 0.900229 O\n0.235753 0.398244 0.585753 O\n0.241508 0.914901 0.597534 O\n0.252213 0.590360 0.418127 O\n0.253272 0.098879 0.399840 O\n0.241832 0.901053 0.111011 O\n0.239700 0.393615 0.097239 O\n0.046041 0.199415 0.003557 O\n0.027786 0.079862 0.700172 O\n0.045878 0.511114 0.292862 O\n0.954122 0.511114 0.792862 O\n0.972214 0.079862 0.200172 O\n0.953959 0.199415 0.503557 O\n0.746728 0.098879 0.899840 O\n0.747787 0.590360 0.918127 O\n0.758168 0.901053 0.611011 O\n0.760300 0.393615 0.597239 O\n0.751643 0.607145 0.400229 O\n0.751763 0.114503 0.381572 O\n0.758492 0.914901 0.097534 O\n0.764247 0.398244 0.085753 O\n0.555973 0.815676 0.491708 O\n0.542072 0.910954 0.799117 O\n0.565416 0.465941 0.214287 O\n0.434584 0.465941 0.714287 O\n0.457928 0.910954 0.299117 O\n0.444027 0.815676 0.991708 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "La-Mn-O",
"density": 6.396211831163083,
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"volume": 634.6177777896314,
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"formula_full": "La12 Mn6 O28",
"formula_reduced": "La6Mn3O14",
"formula_anonymous": "A3B6C14",
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"updated_at": "2021-11-28T01:34:42.035000Z",
"spacegroup": 7
},
{
"id": "mp-973940",
"created_at": "2022-09-04T14:39:16.385249Z",
"structure_string": "Li1 Cd3\n1.0\n0.000000 3.449262 3.449262\n3.449262 0.000000 3.449262\n3.449262 3.449262 0.000000\nLi Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-Li",
"density": 6.963356167549241,
"density_atomic": 0.048736175327000045,
"volume": 82.07455700332692,
"volume_molar": 12.356613377216963,
"formula_full": "Li1 Cd3",
"formula_reduced": "LiCd3",
"formula_anonymous": "AB3",
"energy": -5.33491021,
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"energy_uncorrected": -5.33491021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.171000Z",
"spacegroup": 225
},
{
"id": "mp-1567941",
"created_at": "2022-09-04T14:39:16.394473Z",
"structure_string": "Ca2 V8 O12\n1.0\n3.078546 0.000043 -0.000006\n1.539347 5.078845 0.031593\n-0.000027 0.095177 15.524368\nCa V O\n2 8 12\ndirect\n0.349962 0.299818 0.748034 Ca\n0.649910 0.700357 0.251749 Ca\n0.861772 0.276427 0.541923 V\n0.402512 0.195075 0.365837 V\n0.400464 0.199206 0.134533 V\n0.598611 0.802597 0.869625 V\n0.135492 0.729152 0.044594 V\n0.865000 0.269994 0.955080 V\n0.137944 0.724296 0.456879 V\n0.600544 0.798643 0.636292 V\n0.496851 0.006388 0.497105 O\n0.494798 0.010476 0.003927 O\n0.681446 0.636787 0.747989 O\n0.320732 0.358869 0.249091 O\n0.967252 0.065179 0.841158 O\n0.028577 0.942994 0.159469 O\n0.029497 0.941148 0.340626 O\n0.971085 0.057366 0.656727 O\n0.229533 0.540886 0.917269 O\n0.776881 0.446481 0.084594 O\n0.776741 0.446738 0.411065 O\n0.224388 0.551122 0.586437 O\n",
"nsites": 22,
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"elements": [
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"V",
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],
"chemical_system": "Ca-O-V",
"density": 4.649946619816319,
"density_atomic": 0.09063930123895483,
"volume": 242.7203177791586,
"volume_molar": 6.644072358991017,
"formula_full": "Ca2 V8 O12",
"formula_reduced": "CaV4O6",
"formula_anonymous": "AB4C6",
"energy": -191.29966286,
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"updated_at": "2021-11-28T01:34:42.152000Z",
"spacegroup": 8
},
{
"id": "mp-1209189",
"created_at": "2022-09-04T14:39:16.398127Z",
"structure_string": "Rb4 Sr8 Br20\n1.0\n8.484414 0.000000 0.000000\n0.000000 9.553685 0.000000\n0.000000 0.048814 13.624000\nRb Sr Br\n4 8 20\ndirect\n0.460726 0.494385 0.828856 Rb\n0.539274 0.505615 0.171144 Rb\n0.960726 0.505615 0.671144 Rb\n0.039274 0.494385 0.328856 Rb\n0.478855 0.998845 0.821723 Sr\n0.521145 0.001155 0.178277 Sr\n0.978855 0.001155 0.678277 Sr\n0.021145 0.998845 0.321723 Sr\n0.434388 0.754810 0.505468 Sr\n0.565612 0.245190 0.494532 Sr\n0.934388 0.245190 0.994532 Sr\n0.065612 0.754810 0.005468 Sr\n0.334776 0.466391 0.585983 Br\n0.665224 0.533609 0.414017 Br\n0.834776 0.533609 0.914017 Br\n0.165224 0.466391 0.085983 Br\n0.667301 0.786633 0.682454 Br\n0.332699 0.213367 0.317546 Br\n0.167301 0.213367 0.817546 Br\n0.832699 0.786633 0.182454 Br\n0.193617 0.776132 0.787852 Br\n0.806383 0.223868 0.212148 Br\n0.693617 0.223868 0.712148 Br\n0.306383 0.776132 0.287852 Br\n0.049770 0.787588 0.503656 Br\n0.950230 0.212412 0.496344 Br\n0.549770 0.212412 0.996344 Br\n0.450230 0.787588 0.003656 Br\n0.840779 0.960559 0.897456 Br\n0.159221 0.039441 0.102544 Br\n0.340779 0.039441 0.602544 Br\n0.659221 0.960559 0.397456 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Sr",
"Br"
],
"chemical_system": "Br-Rb-Sr",
"density": 3.971051242008701,
"density_atomic": 0.028976943476555782,
"volume": 1104.326273262398,
"volume_molar": 20.782525820476202,
"formula_full": "Rb4 Sr8 Br20",
"formula_reduced": "RbSr2Br5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:34:36.128000Z",
"spacegroup": 14
}
]
}