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{
"id": "mp-699403",
"created_at": "2022-09-04T14:40:28.359025Z",
"structure_string": "Ba2 La6 Ti2 Cr6 O24\n1.0\n11.177216 0.000000 0.000000\n0.000000 5.600776 0.000000\n0.000000 0.082675 7.926610\nBa La Ti Cr O\n2 6 2 6 24\ndirect\n0.002632 0.500000 0.750000 Ba\n0.997368 0.500000 0.250000 Ba\n0.748432 0.000000 0.250000 La\n0.493447 0.500000 0.750000 La\n0.254179 0.000000 0.250000 La\n0.745821 0.000000 0.750000 La\n0.506553 0.500000 0.250000 La\n0.251568 0.000000 0.750000 La\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.747105 0.503575 0.999459 Cr\n0.500000 0.000000 0.500000 Cr\n0.747105 0.496425 0.500541 Cr\n0.500000 0.000000 0.000000 Cr\n0.252895 0.503575 0.499459 Cr\n0.252895 0.496425 0.000541 Cr\n0.860081 0.220524 0.979322 O\n0.977254 0.000000 0.250000 O\n0.860081 0.779476 0.520678 O\n0.606675 0.716018 0.471904 O\n0.880727 0.748243 0.979514 O\n0.715307 0.500000 0.750000 O\n0.759239 0.500000 0.250000 O\n0.606675 0.283982 0.028096 O\n0.880727 0.251757 0.520486 O\n0.358940 0.211183 0.969162 O\n0.641060 0.211183 0.469162 O\n0.468217 0.000000 0.250000 O\n0.531783 0.000000 0.750000 O\n0.358940 0.788817 0.530838 O\n0.641060 0.788817 0.030838 O\n0.119273 0.748243 0.479514 O\n0.393325 0.716018 0.971904 O\n0.240761 0.500000 0.750000 O\n0.284693 0.500000 0.250000 O\n0.119273 0.251757 0.020486 O\n0.393325 0.283982 0.528096 O\n0.139919 0.220524 0.479322 O\n0.022746 0.000000 0.750000 O\n0.139919 0.779476 0.020678 O\n",
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],
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"formula_full": "Ba2 La6 Ti2 Cr6 O24",
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"spacegroup": 13
},
{
"id": "mp-1237867",
"created_at": "2022-09-04T14:40:28.361731Z",
"structure_string": "Fe4 H4 O8\n1.0\n-5.259463 5.259463 1.545785\n5.259463 -5.259463 1.545785\n5.259463 5.259463 -1.545785\nFe H O\n4 4 8\ndirect\n0.836132 0.366544 0.202677 Fe\n0.163868 0.633456 0.797323 Fe\n0.366544 0.163868 0.530412 Fe\n0.633456 0.836132 0.469588 Fe\n0.889330 0.128311 0.017641 H\n0.110670 0.871689 0.982359 H\n0.128311 0.110670 0.238982 H\n0.871689 0.889330 0.761018 H\n0.801009 0.156336 0.957345 O\n0.198991 0.843664 0.042655 O\n0.156336 0.198991 0.355327 O\n0.843664 0.801009 0.644673 O\n0.835445 0.551420 0.386865 O\n0.164555 0.448580 0.613135 O\n0.551420 0.164555 0.715975 O\n0.448580 0.835445 0.284025 O\n",
"nsites": 16,
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"elements": [
"Fe",
"H",
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],
"chemical_system": "Fe-H-O",
"density": 3.4505087848785254,
"density_atomic": 0.09354661868562608,
"volume": 171.0377160052123,
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"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.02646707,
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"updated_at": "2021-11-28T01:35:05.636000Z",
"spacegroup": 87
},
{
"id": "mp-777677",
"created_at": "2022-09-04T14:40:29.753798Z",
"structure_string": "Li4 Fe4 F16\n1.0\n1.964157 7.703686 0.000000\n-1.964157 7.703686 0.000000\n0.000000 6.449749 10.763641\nLi Fe F\n4 4 16\ndirect\n0.193924 0.193924 0.837482 Li\n0.343943 0.343943 0.322493 Li\n0.656057 0.656057 0.677507 Li\n0.806076 0.806076 0.162518 Li\n0.964829 0.964829 0.866745 Fe\n0.862102 0.862102 0.639054 Fe\n0.137898 0.137898 0.360946 Fe\n0.035171 0.035171 0.133255 Fe\n0.486998 0.486998 0.844093 F\n0.927182 0.927182 0.740752 F\n0.831877 0.831877 0.998703 F\n0.353837 0.353837 0.655564 F\n0.725030 0.725030 0.785955 F\n0.798997 0.798997 0.544081 F\n0.885295 0.885295 0.255945 F\n0.114705 0.114705 0.744055 F\n0.201003 0.201003 0.455919 F\n0.274970 0.274970 0.214045 F\n0.646163 0.646163 0.344436 F\n0.168123 0.168123 0.001297 F\n0.000000 0.000000 0.500000 F\n0.072818 0.072818 0.259248 F\n0.513002 0.513002 0.155907 F\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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],
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"density": 2.8298980405114014,
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"volume": 325.73465955738266,
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"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.83709547,
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"updated_at": "2021-11-28T01:35:05.032000Z",
"spacegroup": 12
},
{
"id": "mp-1227888",
"created_at": "2022-09-04T14:40:35.749308Z",
"structure_string": "Ca3 Mg9 Al8 Si12 O48\n1.0\n5.837750 8.257659 0.000000\n-5.837750 8.257659 0.000000\n0.000000 8.154219 8.254764\nCa Mg Al Si O\n3 9 8 12 48\ndirect\n0.124011 0.625592 0.376118 Ca\n0.374408 0.875989 0.623882 Ca\n0.375391 0.624609 0.000000 Ca\n0.124404 0.875596 0.500000 Mg\n0.752108 0.750551 0.623963 Mg\n0.249449 0.247892 0.376037 Mg\n0.875042 0.374483 0.125033 Mg\n0.625517 0.124958 0.874967 Mg\n0.625503 0.374497 0.500000 Mg\n0.874451 0.125549 0.000000 Mg\n0.249486 0.250100 0.875447 Mg\n0.749900 0.750514 0.124553 Mg\n0.995185 0.497336 0.252532 Al\n0.997856 0.497723 0.753367 Al\n0.502664 0.004815 0.747468 Al\n0.502277 0.002144 0.246633 Al\n0.505008 0.498880 0.249102 Al\n0.501120 0.494992 0.750898 Al\n0.999870 0.003997 0.248657 Al\n0.996003 0.000130 0.751343 Al\n0.379243 0.879728 0.121792 Si\n0.120272 0.620757 0.878208 Si\n0.629510 0.370490 0.000000 Si\n0.874745 0.125255 0.500000 Si\n0.749857 0.749693 0.375376 Si\n0.250307 0.250143 0.624624 Si\n0.629483 0.129647 0.370582 Si\n0.870353 0.370517 0.629418 Si\n0.375075 0.624925 0.500000 Si\n0.120649 0.879351 0.000000 Si\n0.249146 0.248692 0.126135 Si\n0.751308 0.750854 0.873865 Si\n0.078918 0.479771 0.873524 O\n0.980808 0.579497 0.066324 O\n0.520229 0.921082 0.126476 O\n0.420503 0.019192 0.933676 O\n0.877463 0.312347 0.354323 O\n0.687653 0.122537 0.645677 O\n0.623967 0.184232 0.044960 O\n0.815768 0.376033 0.955040 O\n0.395919 0.204071 0.667577 O\n0.105678 0.298189 0.765281 O\n0.701811 0.894322 0.234719 O\n0.795929 0.604081 0.332423 O\n0.909387 0.508173 0.640171 O\n0.008285 0.408307 0.442391 O\n0.491827 0.090613 0.359829 O\n0.591693 0.991715 0.557609 O\n0.108276 0.691391 0.146547 O\n0.308609 0.891724 0.853453 O\n0.379456 0.814879 0.447550 O\n0.185121 0.620544 0.552450 O\n0.609226 0.802735 0.824862 O\n0.894615 0.700694 0.733678 O\n0.299306 0.105385 0.266322 O\n0.197265 0.390774 0.175138 O\n0.589701 0.507870 0.851793 O\n0.492130 0.410299 0.148207 O\n0.015889 0.079316 0.548685 O\n0.920684 0.984111 0.451315 O\n0.391043 0.692119 0.162229 O\n0.192288 0.891589 0.258804 O\n0.108411 0.807712 0.741196 O\n0.307881 0.608957 0.837771 O\n0.891059 0.802815 0.371963 O\n0.607691 0.697185 0.565872 O\n0.197185 0.108941 0.628037 O\n0.302815 0.392309 0.434128 O\n0.419235 0.483636 0.644867 O\n0.516364 0.580765 0.355132 O\n0.981213 0.921345 0.951293 O\n0.078655 0.018787 0.048707 O\n0.624352 0.316137 0.331302 O\n0.816213 0.123639 0.230457 O\n0.876361 0.183787 0.769543 O\n0.683863 0.375648 0.668698 O\n0.104136 0.204562 0.128052 O\n0.395071 0.294992 0.937991 O\n0.795438 0.895864 0.871948 O\n0.705008 0.604929 0.062009 O\n",
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],
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"density": 3.4631812597913076,
"density_atomic": 0.1005200955182663,
"volume": 795.8607638356509,
"volume_molar": 5.990981931474259,
"formula_full": "Ca3 Mg9 Al8 Si12 O48",
"formula_reduced": "Ca3Mg9Al8(SiO4)12",
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{
"id": "mp-637680",
"created_at": "2022-09-04T14:40:29.906171Z",
"structure_string": "K16 Mo32 O104\n1.0\n7.721765 0.000000 0.000000\n0.000000 15.710452 0.000000\n0.000000 0.000000 18.971844\nK Mo O\n16 32 104\ndirect\n0.107065 0.529721 0.084352 K\n0.229455 0.284071 0.067126 K\n0.729455 0.215929 0.932874 K\n0.392935 0.470279 0.584352 K\n0.729455 0.284071 0.432874 K\n0.270545 0.784071 0.067126 K\n0.107065 0.970279 0.584352 K\n0.892935 0.470279 0.915648 K\n0.270545 0.715929 0.567126 K\n0.770545 0.715929 0.932874 K\n0.892935 0.029721 0.415648 K\n0.392935 0.029721 0.084352 K\n0.607065 0.970279 0.915648 K\n0.229455 0.215929 0.567126 K\n0.607065 0.529721 0.415648 K\n0.770545 0.784071 0.432874 K\n0.171992 0.568463 0.743926 Mo\n0.671992 0.568463 0.756074 Mo\n0.394243 0.432107 0.892628 Mo\n0.105757 0.932107 0.892628 Mo\n0.793930 0.638392 0.597736 Mo\n0.394243 0.067893 0.392628 Mo\n0.605757 0.932107 0.607372 Mo\n0.579007 0.777447 0.750979 Mo\n0.828008 0.068463 0.756074 Mo\n0.828008 0.431537 0.256074 Mo\n0.920993 0.277447 0.750979 Mo\n0.206070 0.361608 0.402264 Mo\n0.206070 0.138392 0.902264 Mo\n0.105757 0.567893 0.392628 Mo\n0.293930 0.861608 0.402264 Mo\n0.894243 0.067893 0.107372 Mo\n0.579007 0.722553 0.250979 Mo\n0.894243 0.432107 0.607372 Mo\n0.793930 0.861608 0.097736 Mo\n0.420993 0.277447 0.749021 Mo\n0.171992 0.931537 0.243926 Mo\n0.920993 0.222553 0.250979 Mo\n0.420993 0.222553 0.249021 Mo\n0.079007 0.777447 0.749021 Mo\n0.328008 0.431537 0.243926 Mo\n0.605757 0.567893 0.107372 Mo\n0.328008 0.068463 0.743926 Mo\n0.671992 0.931537 0.256074 Mo\n0.706070 0.361608 0.097736 Mo\n0.293930 0.638392 0.902264 Mo\n0.706070 0.138392 0.597736 Mo\n0.079007 0.722553 0.249021 Mo\n0.192710 0.677757 0.816058 O\n0.169103 0.853070 0.819646 O\n0.735798 0.086448 0.043052 O\n0.426987 0.333159 0.195038 O\n0.100448 0.227215 0.936791 O\n0.735798 0.413552 0.543052 O\n0.830897 0.146930 0.180354 O\n0.923308 0.515640 0.304798 O\n0.235798 0.086448 0.456948 O\n0.073013 0.666841 0.695038 O\n0.222116 0.520799 0.832757 O\n0.613808 0.622680 0.542781 O\n0.865390 0.770112 0.784124 O\n0.423308 0.515640 0.195202 O\n0.722116 0.520799 0.667243 O\n0.100448 0.272785 0.436791 O\n0.777884 0.479201 0.167243 O\n0.945011 0.342327 0.823848 O\n0.886192 0.377320 0.042781 O\n0.634610 0.229888 0.284124 O\n0.134610 0.270112 0.715876 O\n0.807290 0.177757 0.683942 O\n0.422291 0.620507 0.075889 O\n0.445011 0.157673 0.176152 O\n0.764202 0.586448 0.043052 O\n0.634610 0.270112 0.784124 O\n0.692710 0.822243 0.183942 O\n0.617243 0.072445 0.793693 O\n0.882757 0.572445 0.793693 O\n0.669103 0.853070 0.680354 O\n0.764202 0.913552 0.543052 O\n0.617243 0.427555 0.293693 O\n0.692710 0.677757 0.683942 O\n0.545711 0.449914 0.075743 O\n0.445011 0.342327 0.676152 O\n0.073013 0.833159 0.195038 O\n0.382757 0.572445 0.706307 O\n0.134610 0.229888 0.215876 O\n0.573013 0.666841 0.804962 O\n0.922291 0.879493 0.924111 O\n0.382757 0.927555 0.206307 O\n0.554989 0.657673 0.323848 O\n0.399552 0.772785 0.436791 O\n0.423308 0.984360 0.695202 O\n0.117243 0.072445 0.706307 O\n0.926987 0.166841 0.804962 O\n0.454289 0.949914 0.424257 O\n0.192710 0.822243 0.316058 O\n0.113808 0.877320 0.457219 O\n0.386192 0.122680 0.957219 O\n0.922291 0.620507 0.424111 O\n0.076692 0.015640 0.195202 O\n0.077709 0.120507 0.075889 O\n0.722116 0.979201 0.167243 O\n0.077709 0.379493 0.575889 O\n0.807290 0.322243 0.183942 O\n0.882757 0.927555 0.293693 O\n0.577709 0.379493 0.924111 O\n0.264202 0.913552 0.956948 O\n0.926987 0.333159 0.304962 O\n0.386192 0.377320 0.457219 O\n0.923308 0.984360 0.804798 O\n0.600448 0.227215 0.563209 O\n0.573013 0.833159 0.304962 O\n0.307290 0.177757 0.816058 O\n0.365390 0.770112 0.715876 O\n0.899552 0.727215 0.563209 O\n0.277884 0.020799 0.832757 O\n0.945011 0.157673 0.323848 O\n0.600448 0.272785 0.063209 O\n0.454289 0.550086 0.924257 O\n0.830897 0.353070 0.680354 O\n0.545711 0.050086 0.575743 O\n0.222116 0.979201 0.332757 O\n0.576692 0.484360 0.804798 O\n0.954289 0.550086 0.575743 O\n0.054989 0.657673 0.176152 O\n0.669103 0.646930 0.180354 O\n0.045711 0.050086 0.924257 O\n0.777884 0.020799 0.667243 O\n0.577709 0.120507 0.424111 O\n0.330897 0.353070 0.819646 O\n0.426987 0.166841 0.695038 O\n0.613808 0.877320 0.042781 O\n0.113808 0.622680 0.957219 O\n0.169103 0.646930 0.319646 O\n0.045711 0.449914 0.424257 O\n0.235798 0.413552 0.956948 O\n0.264202 0.586448 0.456948 O\n0.954289 0.949914 0.075743 O\n0.554989 0.842327 0.823848 O\n0.886192 0.122680 0.542781 O\n0.399552 0.727215 0.936791 O\n0.330897 0.146930 0.319646 O\n0.117243 0.427555 0.206307 O\n0.277884 0.479201 0.332757 O\n0.422291 0.879493 0.575889 O\n0.307290 0.322243 0.316058 O\n0.076692 0.484360 0.695202 O\n0.899552 0.772785 0.063209 O\n0.054989 0.842327 0.676152 O\n0.865390 0.729888 0.284124 O\n0.576692 0.015640 0.304798 O\n0.365390 0.729888 0.215876 O\n",
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},
{
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"structure_string": "Ba1 Mg14 V1 O16\n1.0\n8.714815 0.000000 0.000000\n0.000000 8.835307 0.000000\n0.000000 0.000000 4.497348\nBa Mg V O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.237385 0.500000 Mg\n-0.000000 0.762615 0.500000 Mg\n0.500000 0.247060 0.500000 Mg\n0.500000 0.752940 0.500000 Mg\n0.252515 0.000000 0.500000 Mg\n0.264140 0.500000 0.500000 Mg\n0.747485 0.000000 0.500000 Mg\n0.735860 0.500000 0.500000 Mg\n0.258233 0.241885 -0.000000 Mg\n0.258233 0.758115 -0.000000 Mg\n0.741767 0.241885 -0.000000 Mg\n0.741767 0.758115 0.000000 Mg\n-0.000000 0.000000 -0.000000 V\n0.258337 0.000000 -0.000000 O\n0.281480 0.500000 -0.000000 O\n0.741663 0.000000 -0.000000 O\n0.718520 0.500000 -0.000000 O\n0.250437 0.248776 0.500000 O\n0.250437 0.751224 0.500000 O\n0.749563 0.248776 0.500000 O\n0.749563 0.751224 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.226402 0.000000 O\n-0.000000 0.773598 -0.000000 O\n0.500000 0.241683 -0.000000 O\n0.500000 0.758317 0.000000 O\n",
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"nelements": 4,
"elements": [
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"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 3.762025483533585,
"density_atomic": 0.09240887166757243,
"volume": 346.28709800846156,
"volume_molar": 6.516842648683972,
"formula_full": "Ba1 Mg14 V1 O16",
"formula_reduced": "BaMg14VO16",
"formula_anonymous": "ABC14D16",
"energy": -200.85971885,
"energy_per_atom": -6.2768662140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.16771885,
"band_gap": 2.514099999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.754000Z",
"spacegroup": 47
},
{
"id": "mp-755001",
"created_at": "2022-09-04T14:40:27.956611Z",
"structure_string": "Er4 Te2 O12\n1.0\n4.969901 0.000000 0.000000\n0.000000 4.969901 0.000000\n0.000000 0.000000 10.019581\nEr Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334578 Er\n0.500000 0.500000 0.665422 Er\n0.000000 0.000000 0.165422 Er\n0.000000 0.000000 0.834578 Er\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.683950 0.683950 0.147249 O\n0.683950 0.683950 0.852751 O\n0.720464 0.720464 0.500000 O\n0.779536 0.220464 0.000000 O\n0.816050 0.183950 0.352751 O\n0.816050 0.183950 0.647249 O\n0.183950 0.816050 0.352751 O\n0.183950 0.816050 0.647249 O\n0.220464 0.779536 0.000000 O\n0.279536 0.279536 0.500000 O\n0.316050 0.316050 0.147249 O\n0.316050 0.316050 0.852751 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Er-O-Te",
"density": 7.489576914482563,
"density_atomic": 0.07273232474328291,
"volume": 247.48280855222305,
"volume_molar": 8.279868382120105,
"formula_full": "Er4 Te2 O12",
"formula_reduced": "Er2TeO6",
"formula_anonymous": "AB2C6",
"energy": -137.63914159,
"energy_per_atom": -7.646618977222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.39514159,
"band_gap": 2.4523,
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"is_magnetic": false,
"total_magnetization": 0.0013299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.562000Z",
"spacegroup": 136
}
]
}