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{
"id": "mp-1209676",
"created_at": "2022-09-04T14:46:25.632086Z",
"structure_string": "Rb2 Zr12 Mn2 Cl28\n1.0\n6.616875 -7.349949 0.000000\n6.616875 7.349949 0.000000\n0.000000 0.000000 12.069047\nRb Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.348877 0.348877 0.389839 Zr\n0.651123 0.651123 0.610161 Zr\n0.151123 0.151123 0.889839 Zr\n0.848877 0.848877 0.110161 Zr\n0.951978 0.190913 0.118405 Zr\n0.048022 0.809087 0.881595 Zr\n0.548022 0.309087 0.618405 Zr\n0.690913 0.451978 0.381595 Zr\n0.451978 0.690913 0.381595 Zr\n0.309087 0.548022 0.618405 Zr\n0.809087 0.048022 0.881595 Zr\n0.190913 0.951978 0.118405 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.116577 0.363595 0.006621 Cl\n0.883423 0.636405 0.993379 Cl\n0.383423 0.136405 0.506621 Cl\n0.863595 0.616577 0.493379 Cl\n0.616577 0.863595 0.493379 Cl\n0.136405 0.383423 0.506621 Cl\n0.636405 0.883423 0.993379 Cl\n0.363595 0.116577 0.006621 Cl\n0.750160 0.249840 0.000000 Cl\n0.249840 0.750160 0.000000 Cl\n0.749840 0.250160 0.500000 Cl\n0.250160 0.749840 0.500000 Cl\n0.899672 0.399672 0.250000 Cl\n0.100328 0.600328 0.750000 Cl\n0.600328 0.100328 0.750000 Cl\n0.399672 0.899672 0.250000 Cl\n0.156196 0.156196 0.258324 Cl\n0.843804 0.843804 0.741676 Cl\n0.343804 0.343804 0.758324 Cl\n0.656196 0.656196 0.241676 Cl\n0.289554 0.535418 0.253446 Cl\n0.710446 0.464582 0.746554 Cl\n0.210446 0.964582 0.753446 Cl\n0.035418 0.789554 0.246554 Cl\n0.789554 0.035418 0.246554 Cl\n0.964582 0.210446 0.753446 Cl\n0.464582 0.710446 0.746554 Cl\n0.535418 0.289554 0.253446 Cl\n",
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"formula_reduced": "RbZr6MnCl14",
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"spacegroup": 64
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{
"id": "mp-1101772",
"created_at": "2022-09-04T14:46:25.699819Z",
"structure_string": "Pr2 Ni8 B2\n1.0\n5.089892 0.000000 0.000000\n-2.544946 4.407976 0.000000\n0.000000 0.000000 7.023008\nPr Ni B\n2 8 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.500000 0.500000 0.705841 Ni\n0.500000 0.000000 0.705841 Ni\n0.000000 0.500000 0.705841 Ni\n0.500000 0.500000 0.294159 Ni\n0.500000 0.000000 0.294159 Ni\n0.000000 0.500000 0.294159 Ni\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 12,
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"elements": [
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"density": 8.14608488370613,
"density_atomic": 0.07615708179846747,
"volume": 157.56906274002583,
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"formula_full": "Pr2 Ni8 B2",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:39.924000Z",
"spacegroup": 191
},
{
"id": "mp-1106219",
"created_at": "2022-09-04T14:46:25.704922Z",
"structure_string": "Zr10 Al2 Pb6\n1.0\n4.437349 -7.685713 0.000000\n4.437349 7.685713 0.000000\n0.000000 0.000000 5.980851\nZr Al Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.734728 0.734728 0.750000 Zr\n0.265272 0.000000 0.750000 Zr\n0.000000 0.265272 0.750000 Zr\n0.265272 0.265272 0.250000 Zr\n0.734728 0.000000 0.250000 Zr\n0.000000 0.734728 0.250000 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.387240 0.387240 0.750000 Pb\n0.612760 0.000000 0.750000 Pb\n0.000000 0.612760 0.750000 Pb\n0.612760 0.612760 0.250000 Pb\n0.387240 0.000000 0.250000 Pb\n0.000000 0.387240 0.250000 Pb\n",
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"formula_full": "Zr10 Al2 Pb6",
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},
{
"id": "mp-1246471",
"created_at": "2022-09-04T14:46:25.710419Z",
"structure_string": "Ba6 Ir6 N10\n1.0\n7.133095 -0.234579 -0.568304\n-1.124795 7.943678 0.231391\n-3.118537 -2.977881 8.051444\nBa Ir N\n6 6 10\ndirect\n0.735352 0.429775 0.637630 Ba\n0.264648 0.570225 0.362370 Ba\n0.600262 0.850772 0.852678 Ba\n0.399738 0.149228 0.147322 Ba\n0.751083 0.700678 0.250770 Ba\n0.248917 0.299322 0.749230 Ba\n0.757154 0.314386 0.967916 Ir\n0.242846 0.685614 0.032084 Ir\n0.745416 0.010832 0.581133 Ir\n0.254584 0.989168 0.418867 Ir\n0.035581 0.830798 0.674399 Ir\n0.964419 0.169202 0.325601 Ir\n0.759283 0.146789 0.790544 N\n0.240717 0.853211 0.209456 N\n0.719817 0.752659 0.592761 N\n0.280183 0.247341 0.407239 N\n0.679537 0.513349 0.916992 N\n0.320463 0.486651 0.083008 N\n0.223440 0.928542 0.593764 N\n0.776560 0.071458 0.406236 N\n0.169157 0.699172 0.813264 N\n0.830843 0.300828 0.186736 N\n",
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"volume": 443.19708114742195,
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"formula_full": "Ba6 Ir6 N10",
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"updated_at": "2021-11-28T01:37:33.022000Z",
"spacegroup": 2
},
{
"id": "mp-1204764",
"created_at": "2022-09-04T14:46:25.716495Z",
"structure_string": "Bi8 I16 O52\n1.0\n5.846568 0.000000 0.000000\n0.000000 12.507284 0.000000\n0.000000 0.000000 17.051482\nBi I O\n8 16 52\ndirect\n0.227214 0.486751 0.297536 Bi\n0.272786 0.513249 0.797536 Bi\n0.727214 0.013249 0.702464 Bi\n0.772786 0.986751 0.202464 Bi\n0.285587 0.154963 0.825406 Bi\n0.214413 0.845037 0.325406 Bi\n0.785587 0.345037 0.174594 Bi\n0.714413 0.654963 0.674594 Bi\n0.117601 0.452623 0.573477 I\n0.382399 0.547377 0.073477 I\n0.617601 0.047377 0.426523 I\n0.882399 0.952623 0.926523 I\n0.238862 0.166859 0.590083 I\n0.261138 0.833141 0.090083 I\n0.738862 0.333141 0.409917 I\n0.761138 0.666859 0.909917 I\n0.683294 0.328298 0.737037 I\n0.816706 0.671702 0.237037 I\n0.183294 0.171703 0.262963 I\n0.316706 0.828298 0.762963 I\n0.059667 0.859644 0.530016 I\n0.440333 0.140356 0.030016 I\n0.559667 0.640356 0.469984 I\n0.940333 0.359644 0.969984 I\n0.063146 0.834227 0.942638 O\n0.436854 0.165773 0.442638 O\n0.563146 0.665773 0.057362 O\n0.936854 0.334227 0.557362 O\n0.040183 0.493200 0.941871 O\n0.459817 0.506800 0.441871 O\n0.540183 0.006800 0.058129 O\n0.959817 0.993200 0.558129 O\n0.630804 0.167208 0.763234 O\n0.869196 0.832792 0.263234 O\n0.130804 0.332792 0.236766 O\n0.369196 0.667208 0.736766 O\n0.192480 0.282370 0.940629 O\n0.307520 0.717630 0.440629 O\n0.692480 0.217630 0.059371 O\n0.807520 0.782370 0.559371 O\n0.105672 0.843494 0.685037 O\n0.394328 0.156506 0.185037 O\n0.605672 0.656506 0.314963 O\n0.894328 0.343494 0.814963 O\n0.413186 0.331111 0.798180 O\n0.086814 0.668889 0.298180 O\n0.913186 0.168889 0.201820 O\n0.586814 0.831111 0.701820 O\n0.081107 0.464554 0.680870 O\n0.418893 0.535446 0.180870 O\n0.581107 0.035446 0.319130 O\n0.918893 0.964554 0.819130 O\n0.087990 0.154218 0.685429 O\n0.412010 0.845782 0.185429 O\n0.587990 0.345782 0.314571 O\n0.912010 0.654218 0.814571 O\n0.040749 0.368668 0.074797 O\n0.459251 0.631332 0.574797 O\n0.540749 0.131332 0.925203 O\n0.959251 0.868668 0.425203 O\n0.472689 0.068488 0.603005 O\n0.027311 0.931512 0.103005 O\n0.972689 0.431512 0.396995 O\n0.527311 0.568488 0.896995 O\n0.596498 0.482912 0.725115 O\n0.903502 0.517088 0.225115 O\n0.096498 0.017088 0.274885 O\n0.403502 0.982912 0.774885 O\n0.088685 0.059060 0.947999 O\n0.411315 0.940940 0.447999 O\n0.588685 0.440940 0.052001 O\n0.911315 0.559060 0.552001 O\n0.402568 0.289590 0.608866 O\n0.097432 0.710410 0.108866 O\n0.902568 0.210410 0.391134 O\n0.597432 0.789590 0.891134 O\n",
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{
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"structure_string": "V4 S8\n1.0\n0.000000 4.688340 4.688340\n4.688340 0.000000 4.688340\n4.688340 4.688340 0.000000\nV S\n4 8\ndirect\n0.625000 0.625000 0.125000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n0.876715 0.876715 0.876715 S\n0.880146 0.373285 0.373285 S\n0.373285 0.373285 0.880146 S\n0.373285 0.880146 0.373285 S\n0.373285 0.373285 0.373285 S\n0.369854 0.876715 0.876715 S\n0.876715 0.369854 0.876715 S\n0.876715 0.876715 0.369854 S\n",
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{
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{
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{
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"structure_string": "Pb4 Se4\n1.0\n4.415184 0.000000 0.000000\n0.000000 4.456451 0.000000\n0.000000 0.000000 13.219818\nPb Se\n4 4\ndirect\n0.910286 0.750000 0.140419 Pb\n0.589714 0.750000 0.640419 Pb\n0.089714 0.250000 0.859581 Pb\n0.410286 0.250000 0.359581 Pb\n0.951754 0.750000 0.357694 Se\n0.548246 0.750000 0.857694 Se\n0.048246 0.250000 0.642306 Se\n0.451754 0.250000 0.142306 Se\n",
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{
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"structure_string": "Er4 Mg1 S7\n1.0\n1.887210 6.273514 0.000000\n-1.887210 6.273514 0.000000\n0.000000 2.853335 11.074654\nEr Mg S\n4 1 7\ndirect\n0.694563 0.694563 0.199924 Er\n0.304863 0.304863 0.804415 Er\n0.113827 0.113827 0.570229 Er\n0.000078 0.000078 0.003310 Er\n0.886672 0.886672 0.421371 Mg\n0.037840 0.037840 0.220146 S\n0.960193 0.960193 0.784884 S\n0.340374 0.340374 0.050132 S\n0.659487 0.659487 0.948647 S\n0.741917 0.741917 0.644242 S\n0.264044 0.264044 0.354045 S\n0.496141 0.496141 0.498654 S\n",
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},
{
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"structure_string": "Rb8 Sb32 O52\n1.0\n17.346548 0.000000 0.000000\n0.000000 7.697239 0.000000\n0.000000 0.037354 14.361708\nRb Sb O\n8 32 52\ndirect\n0.750000 0.469388 0.193023 Rb\n0.250000 0.461360 0.319965 Rb\n0.750000 0.023510 0.533486 Rb\n0.750000 0.955692 0.031581 Rb\n0.250000 0.044308 0.968419 Rb\n0.250000 0.530612 0.806977 Rb\n0.250000 0.976490 0.466514 Rb\n0.750000 0.538640 0.680035 Rb\n0.861931 0.478455 0.924775 Sb\n0.361931 0.521545 0.075225 Sb\n0.114590 0.983700 0.210001 Sb\n0.939076 0.728764 0.122347 Sb\n0.439076 0.271236 0.877653 Sb\n0.385410 0.983700 0.210001 Sb\n0.446768 0.669157 0.365830 Sb\n0.614590 0.016300 0.789999 Sb\n0.885410 0.016300 0.789999 Sb\n0.053232 0.669157 0.365830 Sb\n0.138069 0.521545 0.075225 Sb\n0.560924 0.728764 0.122347 Sb\n0.440986 0.830993 0.917852 Sb\n0.450162 0.236389 0.412841 Sb\n0.362255 0.993733 0.713584 Sb\n0.638069 0.478455 0.924775 Sb\n0.637745 0.006267 0.286416 Sb\n0.940986 0.169007 0.082148 Sb\n0.636164 0.486375 0.434571 Sb\n0.137745 0.993733 0.713584 Sb\n0.549838 0.763611 0.587159 Sb\n0.553232 0.330843 0.634170 Sb\n0.363836 0.513625 0.565429 Sb\n0.059014 0.830993 0.917852 Sb\n0.049838 0.236389 0.412841 Sb\n0.946768 0.330843 0.634170 Sb\n0.950162 0.763611 0.587159 Sb\n0.863836 0.486375 0.434571 Sb\n0.136164 0.513625 0.565429 Sb\n0.060924 0.271236 0.877653 Sb\n0.559014 0.169007 0.082148 Sb\n0.862255 0.006267 0.286416 Sb\n0.377872 0.080630 0.338836 O\n0.931716 0.573672 0.679600 O\n0.623760 0.259363 0.744234 O\n0.122128 0.080630 0.338836 O\n0.123760 0.740637 0.255766 O\n0.640675 0.711470 0.504940 O\n0.855181 0.333214 0.548226 O\n0.068284 0.426328 0.320400 O\n0.635685 0.237253 0.974363 O\n0.644819 0.333214 0.548226 O\n0.146506 0.837879 0.824999 O\n0.864315 0.237253 0.974363 O\n0.359083 0.413821 0.948051 O\n0.250000 0.521115 0.590248 O\n0.859325 0.711470 0.504940 O\n0.999645 0.986852 0.196717 O\n0.876240 0.259363 0.744234 O\n0.568284 0.573672 0.679600 O\n0.250000 0.981642 0.681861 O\n0.750000 0.478885 0.409752 O\n0.140675 0.288530 0.495060 O\n0.000000 0.500000 0.500000 O\n0.144819 0.666786 0.451774 O\n0.640917 0.586179 0.051949 O\n0.855387 0.785046 0.213628 O\n0.920262 0.927764 0.034317 O\n0.079738 0.072236 0.965683 O\n0.877872 0.919370 0.661164 O\n0.499645 0.013148 0.803283 O\n0.250000 0.498845 0.105014 O\n0.364315 0.762747 0.025637 O\n0.359325 0.288530 0.495060 O\n0.500355 0.986852 0.196717 O\n0.750000 0.501155 0.894986 O\n0.646506 0.162121 0.175001 O\n0.355181 0.666786 0.451774 O\n0.500000 0.500000 0.500000 O\n0.853494 0.162121 0.175001 O\n0.353494 0.837879 0.824999 O\n0.420262 0.072236 0.965683 O\n0.750000 0.018358 0.318139 O\n0.000355 0.013148 0.803283 O\n0.622128 0.919370 0.661164 O\n0.140917 0.413821 0.948051 O\n0.376240 0.740637 0.255766 O\n0.431716 0.426328 0.320400 O\n0.135685 0.762747 0.025637 O\n0.355387 0.214954 0.786372 O\n0.144613 0.214954 0.786372 O\n0.579738 0.927764 0.034317 O\n0.644613 0.785046 0.213628 O\n0.859083 0.586179 0.051949 O\n",
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"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.686571668206403,
"density_atomic": 0.047977067714093526,
"volume": 1917.5828032727916,
"volume_molar": 12.552123435069719,
"formula_full": "Rb8 Sb32 O52",
"formula_reduced": "Rb2Sb8O13",
"formula_anonymous": "A2B8C13",
"energy": -563.96225156,
"energy_per_atom": -6.130024473478261,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:37:38.095000Z",
"spacegroup": 11
},
{
"id": "mp-10436",
"created_at": "2022-09-04T14:46:27.266674Z",
"structure_string": "Tb1 Al2 Si2\n1.0\n2.109295 -3.653406 0.000000\n2.109295 3.653406 0.000000\n0.000000 0.000000 6.590809\nTb Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.355452 Al\n0.333333 0.666667 0.644548 Al\n0.666667 0.333333 0.739374 Si\n0.333333 0.666667 0.260626 Si\n",
"nsites": 5,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Si-Tb",
"density": 4.398385878530324,
"density_atomic": 0.04922276681049044,
"volume": 101.5790115832008,
"volume_molar": 12.234462120314115,
"formula_full": "Tb1 Al2 Si2",
"formula_reduced": "Tb(AlSi)2",
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"energy": -24.73695503,
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"updated_at": "2021-11-28T01:37:42.526000Z",
"spacegroup": 164
}
]
}