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{
"id": "mp-1197632",
"created_at": "2022-09-04T14:41:16.580234Z",
"structure_string": "Sr8 V12 Se20 O72\n1.0\n9.204459 0.000000 0.000000\n0.000000 10.818859 0.000000\n0.000000 0.000000 17.259738\nSr V Se O\n8 12 20 72\ndirect\n0.356576 0.250000 0.216055 Sr\n0.143424 0.250000 0.716055 Sr\n0.643424 0.750000 0.783945 Sr\n0.856576 0.750000 0.283945 Sr\n0.384017 0.750000 0.190301 Sr\n0.115983 0.750000 0.690301 Sr\n0.615983 0.250000 0.809699 Sr\n0.884017 0.250000 0.309699 Sr\n0.030585 0.492738 0.160176 V\n0.469415 0.007262 0.660176 V\n0.969415 0.992738 0.839824 V\n0.530585 0.507262 0.339824 V\n0.969415 0.507262 0.839824 V\n0.530585 0.992738 0.339824 V\n0.030585 0.007262 0.160176 V\n0.469415 0.492738 0.660176 V\n0.477685 0.250000 0.019256 V\n0.022315 0.250000 0.519256 V\n0.522315 0.750000 0.980744 V\n0.977685 0.750000 0.480744 V\n0.316499 0.519118 0.047975 Se\n0.183501 0.980882 0.547975 Se\n0.683501 0.019118 0.952025 Se\n0.816499 0.480882 0.452025 Se\n0.683501 0.480882 0.952025 Se\n0.816499 0.019118 0.452025 Se\n0.316499 0.980882 0.047975 Se\n0.183501 0.519118 0.547975 Se\n0.179119 0.519002 0.313704 Se\n0.320881 0.980998 0.813704 Se\n0.820881 0.019002 0.686296 Se\n0.679119 0.480998 0.186296 Se\n0.820881 0.480998 0.686296 Se\n0.679119 0.019002 0.186296 Se\n0.179119 0.980998 0.313704 Se\n0.320881 0.519002 0.813704 Se\n0.897534 0.750000 0.062862 Se\n0.602466 0.750000 0.562862 Se\n0.102466 0.250000 0.937138 Se\n0.397534 0.250000 0.437138 Se\n0.217962 0.583545 0.123332 O\n0.282038 0.916455 0.623332 O\n0.782038 0.083545 0.876668 O\n0.717962 0.416455 0.376668 O\n0.782038 0.416455 0.876668 O\n0.717962 0.083545 0.376668 O\n0.217962 0.916455 0.123332 O\n0.282038 0.583545 0.623332 O\n0.467518 0.616149 0.061561 O\n0.032482 0.883851 0.561561 O\n0.532482 0.116149 0.938439 O\n0.967518 0.383851 0.438439 O\n0.532482 0.383851 0.938439 O\n0.967518 0.116149 0.438439 O\n0.467518 0.883851 0.061561 O\n0.032482 0.616149 0.561561 O\n0.381240 0.383457 0.089627 O\n0.118760 0.116543 0.589627 O\n0.618760 0.883457 0.910373 O\n0.881240 0.616543 0.410373 O\n0.618760 0.616543 0.910373 O\n0.881240 0.883457 0.410373 O\n0.381240 0.116543 0.089627 O\n0.118760 0.383457 0.589627 O\n0.077809 0.619345 0.259396 O\n0.422191 0.880655 0.759396 O\n0.922191 0.119345 0.740604 O\n0.577809 0.380655 0.240604 O\n0.922191 0.380655 0.740604 O\n0.577809 0.119345 0.240604 O\n0.077809 0.880655 0.259396 O\n0.422191 0.619345 0.759396 O\n0.140889 0.393645 0.250415 O\n0.359111 0.106355 0.750415 O\n0.859111 0.893645 0.749585 O\n0.640889 0.606355 0.249585 O\n0.859111 0.606355 0.749585 O\n0.640889 0.893645 0.249585 O\n0.140889 0.106355 0.250415 O\n0.359111 0.393645 0.750415 O\n0.351438 0.566800 0.281930 O\n0.148562 0.933200 0.781930 O\n0.648562 0.066800 0.718070 O\n0.851438 0.433200 0.218070 O\n0.648562 0.433200 0.718070 O\n0.851438 0.066800 0.218070 O\n0.351438 0.933200 0.281930 O\n0.148562 0.566800 0.781930 O\n0.897638 0.630064 0.131665 O\n0.602362 0.869936 0.631665 O\n0.102362 0.130064 0.868335 O\n0.397638 0.369936 0.368335 O\n0.102362 0.369936 0.868335 O\n0.397638 0.130064 0.368335 O\n0.897638 0.869936 0.131665 O\n0.602362 0.630064 0.631665 O\n0.717373 0.750000 0.044013 O\n0.782627 0.750000 0.544013 O\n0.282627 0.250000 0.955987 O\n0.217373 0.250000 0.455987 O\n0.037519 0.393577 0.088047 O\n0.462481 0.106423 0.588047 O\n0.962481 0.893577 0.911953 O\n0.537519 0.606423 0.411953 O\n0.962481 0.606423 0.911953 O\n0.537519 0.893577 0.411953 O\n0.037519 0.106423 0.088047 O\n0.462481 0.393577 0.588047 O\n0.633296 0.250000 0.067891 O\n0.866704 0.250000 0.567891 O\n0.366704 0.750000 0.932109 O\n0.133296 0.750000 0.432109 O\n",
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"elements": [
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"V",
"Se",
"O"
],
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"density": 3.90646076367928,
"density_atomic": 0.06516345390157441,
"volume": 1718.7548126158176,
"volume_molar": 9.241592333482034,
"formula_full": "Sr8 V12 Se20 O72",
"formula_reduced": "Sr2V3Se5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -775.33075441,
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"updated_at": "2021-11-28T01:35:16.946000Z",
"spacegroup": 62
},
{
"id": "mp-1035374",
"created_at": "2022-09-04T14:44:05.696431Z",
"structure_string": "Mg14 Cu1 Sn1 O16\n1.0\n8.686246 0.000000 0.000000\n0.000000 8.686246 -0.000000\n0.000000 -0.000000 4.294371\nMg Cu Sn O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.244929 0.500000 Mg\n0.000000 0.755071 0.500000 Mg\n0.500000 0.236757 0.500000 Mg\n0.500000 0.763243 0.500000 Mg\n0.244929 0.000000 0.500000 Mg\n0.236757 0.500000 0.500000 Mg\n0.755071 -0.000000 0.500000 Mg\n0.763243 0.500000 0.500000 Mg\n0.240679 0.240679 0.000000 Mg\n0.240679 0.759321 0.000000 Mg\n0.759321 0.240679 -0.000000 Mg\n0.759321 0.759321 -0.000000 Mg\n0.000000 0.000000 -0.000000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.261247 0.000000 -0.000000 O\n0.237742 0.500000 -0.000000 O\n0.738753 -0.000000 0.000000 O\n0.762258 0.500000 -0.000000 O\n0.250244 0.250244 0.500000 O\n0.250244 0.749756 0.500000 O\n0.749756 0.250244 0.500000 O\n0.749756 0.749756 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261247 0.000000 O\n0.000000 0.738753 -0.000000 O\n0.500000 0.237742 0.000000 O\n0.500000 0.762258 -0.000000 O\n",
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"elements": [
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"Cu",
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"O"
],
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"density": 3.98981769796293,
"density_atomic": 0.09876115664995722,
"volume": 324.01402621699515,
"volume_molar": 6.09768148154086,
"formula_full": "Mg14 Cu1 Sn1 O16",
"formula_reduced": "Mg14CuSnO16",
"formula_anonymous": "ABC14D16",
"energy": -197.61992759,
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"updated_at": "2021-11-28T01:36:32.788000Z",
"spacegroup": 123
},
{
"id": "mp-778532",
"created_at": "2022-09-04T14:39:05.404998Z",
"structure_string": "Li12 Fe6 F24\n1.0\n5.248308 -7.188491 0.000000\n5.248308 7.188491 0.000000\n-4.597607 0.000000 7.621099\nLi Fe F\n12 6 24\ndirect\n0.081407 0.702894 0.951131 Li\n0.297106 0.048869 0.918593 Li\n0.361339 0.634771 0.769552 Li\n0.048869 0.918593 0.297106 Li\n0.365229 0.230448 0.638661 Li\n0.230448 0.638661 0.365229 Li\n0.769552 0.361339 0.634771 Li\n0.634771 0.769552 0.361339 Li\n0.951131 0.081407 0.702894 Li\n0.638661 0.365229 0.230448 Li\n0.702894 0.951131 0.081407 Li\n0.918593 0.297106 0.048869 Li\n0.290983 0.445269 0.994117 Fe\n0.005883 0.709017 0.554731 Fe\n0.554731 0.005883 0.709017 Fe\n0.445269 0.994117 0.290983 Fe\n0.994117 0.290983 0.445269 Fe\n0.709017 0.554731 0.005883 Fe\n0.180135 0.190373 0.889775 F\n0.260694 0.629900 0.931235 F\n0.110225 0.819865 0.809627 F\n0.068765 0.739306 0.370100 F\n0.178848 0.549485 0.535414 F\n0.532355 0.859150 0.848103 F\n0.140850 0.151897 0.467645 F\n0.370100 0.068765 0.739306 F\n0.450515 0.464586 0.821152 F\n0.464586 0.821152 0.450515 F\n0.809627 0.110225 0.819865 F\n0.151897 0.467645 0.140850 F\n0.848103 0.532355 0.859150 F\n0.190373 0.889775 0.180135 F\n0.535414 0.178848 0.549485 F\n0.549485 0.535414 0.178848 F\n0.629900 0.931235 0.260694 F\n0.859150 0.848103 0.532355 F\n0.467645 0.140850 0.151897 F\n0.821152 0.450515 0.464586 F\n0.931235 0.260694 0.629900 F\n0.889775 0.180135 0.190373 F\n0.739306 0.370100 0.068765 F\n0.819865 0.809627 0.110225 F\n",
"nsites": 42,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.524740173498646,
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"formula_full": "Li12 Fe6 F24",
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"spacegroup": 148
},
{
"id": "mp-1234830",
"created_at": "2022-09-04T14:47:59.758396Z",
"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.197532 -0.004654 -0.046014\n-0.689369 9.674596 -0.542189\n0.092070 -0.133386 12.699440\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.758522 0.425510 0.152920 Mg\n0.772763 0.887460 0.812426 Zr\n0.245728 0.080096 0.185538 Zr\n0.426996 0.670375 0.547434 H\n0.549330 0.329485 0.481836 H\n0.290265 0.821664 0.532481 H\n0.683520 0.178269 0.481481 H\n0.456334 0.753188 0.435704 H\n0.525880 0.235920 0.590603 H\n0.104238 0.380317 0.831302 H\n0.918893 0.649275 0.078341 H\n0.321026 0.469476 0.887990 H\n0.608697 0.645940 0.070819 H\n0.755765 0.624208 0.698299 S\n0.248038 0.361443 0.297603 S\n0.281766 0.042219 0.676822 S\n0.737605 0.947123 0.335549 S\n0.271364 0.808704 0.990584 S\n0.745170 0.174564 0.016548 S\n0.896523 0.766351 0.676647 O\n0.121000 0.221237 0.317430 O\n0.567841 0.582003 0.613684 O\n0.383570 0.428588 0.388498 O\n0.931343 0.521231 0.717570 O\n0.057266 0.447609 0.252572 O\n0.615439 0.675219 0.799810 O\n0.439024 0.320800 0.209221 O\n0.258819 0.975263 0.570813 O\n0.763278 0.029977 0.434971 O\n0.033219 0.031822 0.736103 O\n0.984084 0.952110 0.273567 O\n0.376440 0.188016 0.677609 O\n0.646994 0.803102 0.344138 O\n0.468195 0.964718 0.740886 O\n0.545468 0.015264 0.265715 O\n0.085267 0.825827 0.903857 O\n0.938103 0.157483 0.104515 O\n0.816847 0.100424 0.918925 O\n0.188301 0.895932 0.084724 O\n0.261713 0.665374 0.020218 O\n0.738540 0.324620 0.010015 O\n0.534421 0.856859 0.957825 O\n0.490399 0.116571 0.053870 O\n0.227280 0.379284 0.889265 O\n0.755294 0.616896 0.111183 O\n0.334069 0.729717 0.495184 O\n0.639365 0.265322 0.524819 O\n",
"nsites": 47,
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],
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"volume": 638.1992802535269,
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"formula_full": "Mg1 Zr2 H10 S6 O28",
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"updated_at": "2021-11-28T01:38:30.968000Z",
"spacegroup": 1
},
{
"id": "mp-1147611",
"created_at": "2022-09-04T14:47:24.040177Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n0.001155 -0.000089 -9.335234\n-0.017357 -11.608301 0.001731\n-23.147776 -0.000502 0.019200\nLi Zn P S\n24 12 16 64\ndirect\n0.747254 0.994306 0.873768 Li\n0.250607 0.753906 0.748825 Li\n0.248362 0.245633 0.747990 Li\n0.249075 0.742697 0.999465 Li\n0.503163 0.498201 0.251096 Li\n0.500856 0.999442 0.250875 Li\n0.500442 0.498047 0.499798 Li\n0.504978 0.002206 0.499666 Li\n0.001642 0.749852 0.375504 Li\n0.003699 0.251100 0.374526 Li\n0.510866 0.502012 0.748940 Li\n0.504795 0.000914 0.747985 Li\n0.994574 0.752514 0.622971 Li\n0.992735 0.249417 0.623107 Li\n0.504784 0.497591 0.999865 Li\n0.498876 0.001295 0.001958 Li\n0.991703 0.746565 0.874122 Li\n0.000682 0.251804 0.876871 Li\n0.999324 0.747848 0.126794 Li\n0.998780 0.250791 0.125361 Li\n0.506126 0.248025 0.623473 Li\n0.506507 0.748473 0.875389 Li\n0.994555 0.998846 0.748044 Li\n0.993716 0.498758 0.999952 Li\n0.499398 0.251860 0.124688 Zn\n0.506538 0.747999 0.126744 Zn\n0.500064 0.251000 0.375749 Zn\n0.498832 0.750162 0.375292 Zn\n0.000132 0.500296 0.250269 Zn\n0.998512 0.000976 0.250825 Zn\n0.505011 0.751777 0.623702 Zn\n0.997818 0.498592 0.500055 Zn\n0.999080 0.001487 0.499586 Zn\n0.501122 0.251434 0.875864 Zn\n0.988071 0.499375 0.750359 Zn\n0.998354 0.000810 0.001981 Zn\n0.749896 0.249507 0.249837 P\n0.750424 0.749964 0.250359 P\n0.751044 0.246126 0.498702 P\n0.750074 0.750031 0.499563 P\n0.250106 0.500138 0.374992 P\n0.250332 0.999793 0.374992 P\n0.752683 0.254132 0.749162 P\n0.746500 0.746503 0.751836 P\n0.248869 0.501230 0.623829 P\n0.249722 0.994550 0.627045 P\n0.746434 0.247675 0.001892 P\n0.752678 0.757123 0.998688 P\n0.247337 0.496469 0.876239 P\n0.252241 0.004037 0.873162 P\n0.253543 0.504869 0.125292 P\n0.247315 0.999751 0.124822 P\n0.864105 0.353507 0.051787 S\n0.869641 0.862156 0.053797 S\n0.864653 0.360986 0.301591 S\n0.865404 0.860835 0.302286 S\n0.370754 0.611593 0.178588 S\n0.366181 0.108532 0.175868 S\n0.863189 0.360478 0.550869 S\n0.862493 0.862677 0.551244 S\n0.364527 0.611298 0.427007 S\n0.364543 0.111040 0.426875 S\n0.867097 0.360037 0.804722 S\n0.867220 0.856930 0.802426 S\n0.368617 0.612039 0.677202 S\n0.367016 0.105896 0.677777 S\n0.369706 0.605047 0.925960 S\n0.369236 0.109096 0.927098 S\n0.635325 0.646716 0.305927 S\n0.634548 0.146537 0.305469 S\n0.637207 0.645039 0.555505 S\n0.639484 0.143834 0.553028 S\n0.136081 0.896164 0.430774 S\n0.136001 0.396681 0.430869 S\n0.630487 0.643388 0.804192 S\n0.632550 0.146616 0.806160 S\n0.128443 0.889838 0.679402 S\n0.128603 0.397722 0.680924 S\n0.632732 0.651975 0.053072 S\n0.628609 0.142636 0.055573 S\n0.129668 0.898367 0.928492 S\n0.130944 0.394828 0.928395 S\n0.133560 0.896324 0.180304 S\n0.135865 0.400100 0.179623 S\n0.864242 0.138160 0.197742 S\n0.862732 0.637979 0.198114 S\n0.872050 0.140370 0.445813 S\n0.864974 0.638935 0.447781 S\n0.363466 0.388447 0.322862 S\n0.363992 0.888234 0.322765 S\n0.867472 0.145716 0.699055 S\n0.869908 0.643562 0.698386 S\n0.364323 0.393765 0.574480 S\n0.370184 0.890857 0.573388 S\n0.865299 0.136318 0.948113 S\n0.865874 0.647575 0.948442 S\n0.372627 0.392226 0.821997 S\n0.371502 0.894706 0.822935 S\n0.365404 0.391979 0.072943 S\n0.367624 0.887115 0.073397 S\n0.635787 0.353642 0.193841 S\n0.638019 0.855645 0.194433 S\n0.638085 0.353478 0.443119 S\n0.634954 0.853578 0.443843 S\n0.135491 0.604339 0.319150 S\n0.137098 0.104032 0.318626 S\n0.626924 0.353041 0.698386 S\n0.635860 0.852921 0.695234 S\n0.127170 0.605246 0.571407 S\n0.133486 0.099192 0.571992 S\n0.636950 0.352238 0.944556 S\n0.627013 0.861113 0.947087 S\n0.131910 0.602828 0.819133 S\n0.124291 0.104652 0.821952 S\n0.132441 0.605831 0.070898 S\n0.138126 0.105463 0.068444 S\n",
"nsites": 116,
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"elements": [
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"P",
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],
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"density_atomic": 0.0462439482919521,
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"formula_full": "Li24 Zn12 P16 S64",
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