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{
"id": "mp-657338",
"created_at": "2022-09-04T14:39:22.410875Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.437069 0.000000 0.000000\n0.000000 8.284873 0.000000\n0.000000 0.000000 19.581675\nMg Si O\n16 16 48\ndirect\n0.939830 0.561221 0.882965 Mg\n0.939386 0.065849 0.868964 Mg\n0.560614 0.565849 0.131036 Mg\n0.060614 0.434151 0.368964 Mg\n0.439386 0.434151 0.868964 Mg\n0.560170 0.061221 0.117035 Mg\n0.939386 0.565849 0.631036 Mg\n0.939830 0.061221 0.617035 Mg\n0.560614 0.065849 0.368964 Mg\n0.439830 0.938779 0.882965 Mg\n0.560170 0.561221 0.382965 Mg\n0.060170 0.938779 0.382965 Mg\n0.060614 0.934151 0.131036 Mg\n0.060170 0.438779 0.117035 Mg\n0.439830 0.438779 0.617035 Mg\n0.439386 0.934151 0.631036 Mg\n0.275473 0.148600 0.257930 Si\n0.224527 0.148600 0.757930 Si\n0.250763 0.650137 0.491394 Si\n0.249237 0.150137 0.508606 Si\n0.775473 0.351400 0.257930 Si\n0.724527 0.851400 0.742070 Si\n0.749237 0.849863 0.991394 Si\n0.749237 0.349863 0.508606 Si\n0.750763 0.849863 0.491394 Si\n0.249237 0.650137 0.991394 Si\n0.750763 0.349863 0.008606 Si\n0.275473 0.648600 0.242070 Si\n0.775473 0.851400 0.242070 Si\n0.250763 0.150137 0.008606 Si\n0.224527 0.648600 0.742070 Si\n0.724527 0.351400 0.757930 Si\n0.263839 0.624368 0.072471 O\n0.236161 0.624368 0.572471 O\n0.003730 0.751464 0.460443 O\n0.716017 0.511176 0.805875 O\n0.736161 0.875632 0.572471 O\n0.273891 0.616094 0.323042 O\n0.273891 0.116094 0.176958 O\n0.216017 0.488824 0.694125 O\n0.462534 0.760585 0.713336 O\n0.226109 0.616094 0.823042 O\n0.773891 0.883906 0.323042 O\n0.236161 0.124368 0.927529 O\n0.226109 0.116094 0.676958 O\n0.537466 0.239415 0.286664 O\n0.726754 0.513655 0.552996 O\n0.263839 0.124368 0.427529 O\n0.496270 0.751464 0.960443 O\n0.503730 0.248536 0.039557 O\n0.037466 0.260585 0.286664 O\n0.537466 0.739415 0.213336 O\n0.962534 0.739415 0.713336 O\n0.037466 0.760585 0.213336 O\n0.996270 0.248536 0.539557 O\n0.773246 0.513655 0.052996 O\n0.462534 0.260585 0.786664 O\n0.763839 0.375632 0.427529 O\n0.003730 0.251464 0.039557 O\n0.283983 0.988824 0.305875 O\n0.783983 0.011176 0.194125 O\n0.503730 0.748536 0.460443 O\n0.726109 0.883906 0.823042 O\n0.226754 0.986345 0.552996 O\n0.273246 0.486345 0.447004 O\n0.736161 0.375632 0.927529 O\n0.226754 0.486345 0.947004 O\n0.273246 0.986345 0.052996 O\n0.783983 0.511176 0.305875 O\n0.996270 0.748536 0.960443 O\n0.763839 0.875632 0.072471 O\n0.216017 0.988824 0.805875 O\n0.496270 0.251464 0.539557 O\n0.773246 0.013655 0.447004 O\n0.283983 0.488824 0.194125 O\n0.726109 0.383906 0.676958 O\n0.716017 0.011176 0.694125 O\n0.726754 0.013655 0.947004 O\n0.962534 0.239415 0.786664 O\n0.773891 0.383906 0.176958 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.0238021550268885,
"density_atomic": 0.09069627465170964,
"volume": 882.0648952475137,
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"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
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"updated_at": "2021-11-28T01:34:24.357000Z",
"spacegroup": 61
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
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"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
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"energy": -297.84346089,
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"spacegroup": 14
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{
"id": "mp-640894",
"created_at": "2022-09-04T14:39:06.399783Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.245069 0.000000 0.000000\n0.000000 8.922834 0.000000\n0.000000 4.446932 14.836500\nV In Cu O\n8 8 8 40\ndirect\n0.152962 0.929991 0.147599 V\n0.652962 0.070009 0.352401 V\n0.847038 0.070009 0.852401 V\n0.347038 0.929991 0.647599 V\n0.872256 0.677122 0.645827 V\n0.627744 0.677122 0.145827 V\n0.127744 0.322878 0.354173 V\n0.372256 0.322878 0.854173 V\n0.121835 0.624064 0.045482 In\n0.110550 0.297055 0.651752 In\n0.889450 0.702945 0.348248 In\n0.389450 0.297055 0.151752 In\n0.610550 0.702945 0.848248 In\n0.621835 0.375936 0.454518 In\n0.378165 0.624064 0.545482 In\n0.878165 0.375936 0.954518 In\n0.357088 0.931338 0.935700 Cu\n0.142912 0.931338 0.435700 Cu\n0.857088 0.068662 0.564300 Cu\n0.111278 0.711060 0.836000 Cu\n0.642912 0.068662 0.064300 Cu\n0.611278 0.288940 0.664000 Cu\n0.388722 0.711060 0.336000 Cu\n0.888722 0.288940 0.164000 Cu\n0.376964 0.055805 0.143197 O\n0.882801 0.851278 0.561425 O\n0.623036 0.944195 0.856803 O\n0.123036 0.055805 0.643197 O\n0.127754 0.279588 0.248472 O\n0.830324 0.288077 0.570638 O\n0.617199 0.851278 0.061425 O\n0.075098 0.972050 0.849186 O\n0.105988 0.371019 0.066361 O\n0.894012 0.628981 0.933639 O\n0.863725 0.580257 0.141091 O\n0.575098 0.027950 0.650814 O\n0.844120 0.138397 0.949936 O\n0.669676 0.288077 0.070638 O\n0.909173 0.447568 0.365951 O\n0.363725 0.419743 0.358909 O\n0.153164 0.764144 0.247596 O\n0.155880 0.861603 0.050064 O\n0.872246 0.720412 0.751528 O\n0.590827 0.447568 0.865951 O\n0.117199 0.148722 0.438575 O\n0.372246 0.279588 0.748472 O\n0.846836 0.235856 0.752404 O\n0.627754 0.720412 0.251528 O\n0.605988 0.628981 0.433639 O\n0.424902 0.972050 0.349186 O\n0.090827 0.552432 0.634049 O\n0.394012 0.371019 0.566361 O\n0.636275 0.580257 0.641091 O\n0.169676 0.711923 0.429362 O\n0.136275 0.419743 0.858909 O\n0.346836 0.764144 0.747596 O\n0.330324 0.711923 0.929362 O\n0.344120 0.861603 0.550064 O\n0.653164 0.235856 0.252404 O\n0.409173 0.552432 0.134049 O\n0.876964 0.944195 0.356803 O\n0.924902 0.027950 0.150814 O\n0.655880 0.138397 0.449936 O\n0.382801 0.148722 0.938575 O\n",
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{
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"structure_string": "Bi16 Mo6\n1.0\n4.901327 0.000000 0.000000\n0.000000 7.318773 0.000000\n0.000000 3.584564 16.770369\nBi Mo\n16 6\ndirect\n0.250000 0.164490 0.484632 Bi\n0.750000 0.835510 0.515368 Bi\n0.750000 0.145261 0.634886 Bi\n0.250000 0.854739 0.365114 Bi\n0.250000 0.172838 0.764765 Bi\n0.750000 0.827162 0.235235 Bi\n0.750000 0.222274 0.898086 Bi\n0.250000 0.777726 0.101914 Bi\n0.250000 0.263443 0.033546 Bi\n0.750000 0.736557 0.966454 Bi\n0.750000 0.302866 0.168690 Bi\n0.250000 0.697134 0.831310 Bi\n0.250000 0.367568 0.287116 Bi\n0.750000 0.632432 0.712884 Bi\n0.750000 0.446913 0.407616 Bi\n0.250000 0.553087 0.592384 Bi\n0.750000 0.016636 0.065793 Mo\n0.250000 0.983364 0.934207 Mo\n0.250000 0.064211 0.204554 Mo\n0.750000 0.935789 0.795446 Mo\n0.750000 0.108037 0.348838 Mo\n0.250000 0.891963 0.651162 Mo\n",
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{
"id": "mp-1251539",
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"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.686951 0.000000 0.000000\n0.000000 7.686951 0.000000\n0.000000 0.000000 5.126633\nRb Al H N\n2 2 16 8\ndirect\n0.250000 0.250000 0.576613 Rb\n0.750000 0.750000 0.423387 Rb\n0.250000 0.750000 0.000000 Al\n0.750000 0.250000 0.000000 Al\n0.416349 0.484130 0.171554 H\n0.128662 0.613827 0.593723 H\n0.015870 0.416349 0.171554 H\n0.113827 0.871338 0.406276 H\n0.386173 0.628662 0.406276 H\n0.484130 0.083651 0.171554 H\n0.371338 0.886173 0.593723 H\n0.083651 0.015870 0.171554 H\n0.916349 0.984130 0.828446 H\n0.628662 0.113827 0.406276 H\n0.515870 0.916349 0.828446 H\n0.613827 0.371338 0.593723 H\n0.886173 0.128662 0.593723 H\n0.984130 0.583651 0.828446 H\n0.871338 0.386173 0.406276 H\n0.583651 0.515870 0.828446 H\n0.416414 0.838004 0.767063 N\n0.338004 0.583586 0.232937 N\n0.161996 0.916414 0.232937 N\n0.083586 0.661996 0.767063 N\n0.916414 0.338004 0.232937 N\n0.838004 0.083586 0.767063 N\n0.661996 0.416414 0.767063 N\n0.583586 0.161996 0.232937 N\n",
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{
"id": "mp-757792",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.267571 0.000000 0.000000\n0.003162 -9.080615 0.000000\n0.239781 -0.000060 -10.211415\nLi Fe B O\n5 8 8 24\ndirect\n0.338833 0.985411 0.155696 Li\n0.656372 0.002335 0.880143 Li\n0.157889 0.505337 0.403467 Li\n0.844668 0.515571 0.662644 Li\n0.837246 0.494516 0.164591 Li\n0.159256 0.827046 0.875025 Fe\n0.833922 0.846033 0.629047 Fe\n0.334894 0.657632 0.127404 Fe\n0.646901 0.679258 0.381397 Fe\n0.347728 0.332560 0.629846 Fe\n0.161208 0.163160 0.379995 Fe\n0.657523 0.336341 0.880662 Fe\n0.838906 0.156636 0.131911 Fe\n0.150636 0.832356 0.374672 B\n0.332468 0.658733 0.632269 B\n0.830277 0.830282 0.118396 B\n0.658024 0.669866 0.877895 B\n0.335438 0.330232 0.131141 B\n0.672801 0.332923 0.372223 B\n0.164915 0.162704 0.882104 B\n0.840856 0.174947 0.638572 B\n0.264270 0.965321 0.347599 O\n0.089690 0.831324 0.082249 O\n0.690686 0.957680 0.108040 O\n0.203445 0.781592 0.684426 O\n0.280636 0.702307 0.340275 O\n0.793272 0.799799 0.852062 O\n0.912964 0.823496 0.431170 O\n0.409050 0.682894 0.923098 O\n0.195104 0.532777 0.605325 O\n0.589668 0.664895 0.603023 O\n0.720568 0.699611 0.162945 O\n0.194881 0.455601 0.142975 O\n0.768398 0.535462 0.859334 O\n0.306429 0.284907 0.844304 O\n0.416306 0.321159 0.410819 O\n0.790236 0.468204 0.366030 O\n0.590127 0.335082 0.083115 O\n0.074675 0.185578 0.570355 O\n0.231921 0.194425 0.169914 O\n0.728349 0.310498 0.680464 O\n0.807350 0.206458 0.335555 O\n0.278534 0.026622 0.886673 O\n0.907394 0.178885 0.917793 O\n0.722854 0.048393 0.669316 O\n",
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"id": "mp-667383",
"created_at": "2022-09-04T14:39:47.192251Z",
"structure_string": "Si28 O56\n1.0\n4.318362 12.662258 0.000000\n-4.318362 12.662258 0.000000\n0.000000 8.517508 14.642963\nSi O\n28 56\ndirect\n0.758384 0.127556 0.213270 Si\n0.440984 0.809634 0.887502 Si\n0.759096 0.390862 0.098140 Si\n0.555999 0.921065 0.220524 Si\n0.842558 0.470597 0.598093 Si\n0.559016 0.190366 0.112498 Si\n0.470597 0.842558 0.598093 Si\n0.078935 0.444001 0.779476 Si\n0.595705 0.965261 0.597877 Si\n0.241616 0.872444 0.786730 Si\n0.444001 0.078935 0.779476 Si\n0.965261 0.595705 0.597877 Si\n0.190366 0.559016 0.112498 Si\n0.127556 0.758384 0.213270 Si\n0.529403 0.157442 0.401907 Si\n0.404295 0.034739 0.402123 Si\n0.809634 0.440984 0.887502 Si\n0.622650 0.991176 0.906050 Si\n0.609138 0.240904 0.901860 Si\n0.240904 0.609138 0.901860 Si\n0.034739 0.404295 0.402123 Si\n0.008824 0.377350 0.093950 Si\n0.872444 0.241616 0.786730 Si\n0.991176 0.622650 0.906050 Si\n0.390862 0.759096 0.098140 Si\n0.377350 0.008824 0.093950 Si\n0.157442 0.529403 0.401907 Si\n0.921065 0.555999 0.220524 Si\n0.484531 0.931548 0.328510 O\n0.068038 0.598290 0.495705 O\n0.518179 0.055837 0.385397 O\n0.347325 0.347325 0.409929 O\n0.639089 0.178555 0.004970 O\n0.784004 0.784004 0.611201 O\n0.155634 0.657758 0.317620 O\n0.515469 0.068452 0.671490 O\n0.844366 0.342242 0.682380 O\n0.141612 0.595833 0.886210 O\n0.404167 0.858388 0.113790 O\n0.931708 0.931708 0.213118 O\n0.419563 0.989751 0.178644 O\n0.353055 0.808707 0.847873 O\n0.204238 0.765355 0.829167 O\n0.409002 0.968465 0.832698 O\n0.215996 0.215996 0.388799 O\n0.068452 0.515469 0.671490 O\n0.598290 0.068038 0.495705 O\n0.595833 0.141612 0.886210 O\n0.359594 0.359594 0.125580 O\n0.055837 0.518179 0.385397 O\n0.858388 0.404167 0.113790 O\n0.234645 0.795762 0.170833 O\n0.989751 0.419563 0.178644 O\n0.191293 0.646945 0.152127 O\n0.646945 0.191293 0.152127 O\n0.652675 0.652675 0.590071 O\n0.439030 0.439030 0.884916 O\n0.765355 0.204238 0.829167 O\n0.560970 0.560970 0.115084 O\n0.401710 0.931962 0.504295 O\n0.728915 0.728915 0.208500 O\n0.590998 0.031535 0.167302 O\n0.821445 0.360911 0.995030 O\n0.968465 0.409002 0.832698 O\n0.814294 0.814294 0.915928 O\n0.068292 0.068292 0.786882 O\n0.185706 0.185706 0.084072 O\n0.000000 0.500000 0.000000 O\n0.931548 0.484531 0.328510 O\n0.342242 0.844366 0.682380 O\n0.580437 0.010249 0.821356 O\n0.010249 0.580437 0.821356 O\n0.640406 0.640406 0.874420 O\n0.271085 0.271085 0.791500 O\n0.481821 0.944163 0.614603 O\n0.360911 0.821445 0.995030 O\n0.500000 0.000000 0.000000 O\n0.178555 0.639089 0.004970 O\n0.931962 0.401710 0.504295 O\n0.808707 0.353055 0.847873 O\n0.795762 0.234645 0.170833 O\n0.657758 0.155634 0.317620 O\n0.031535 0.590998 0.167302 O\n0.944163 0.481821 0.614603 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7445321206863595,
"density_atomic": 0.05245539015056421,
"volume": 1601.3606944661433,
"volume_molar": 11.480499416198175,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.72689959,
"energy_per_atom": -8.365796423690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.25489959,
"band_gap": 5.5162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.343000Z",
"spacegroup": 12
}
]
}