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{
"id": "mp-557112",
"created_at": "2022-09-04T14:40:24.479227Z",
"structure_string": "Li8 Ga6 Si6 I2 O24\n1.0\n8.741057 0.000000 0.000000\n0.000000 8.741057 0.000000\n0.000000 0.000000 8.741057\nLi Ga Si I O\n8 6 6 2 24\ndirect\n0.188981 0.811019 0.811019 Li\n0.811019 0.188981 0.811019 Li\n0.688981 0.311019 0.311019 Li\n0.188981 0.188981 0.188981 Li\n0.811019 0.811019 0.188981 Li\n0.688981 0.688981 0.688981 Li\n0.311019 0.311019 0.688981 Li\n0.311019 0.688981 0.311019 Li\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.250000 0.500000 Ga\n0.750000 0.500000 0.000000 Ga\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.750000 Si\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.130002 0.591310 0.851366 O\n0.091310 0.630002 0.351366 O\n0.408690 0.851366 0.869998 O\n0.408690 0.148634 0.130002 O\n0.148634 0.869998 0.591310 O\n0.591310 0.851366 0.130002 O\n0.351366 0.091310 0.630002 O\n0.908690 0.369998 0.351366 O\n0.591310 0.148634 0.869998 O\n0.369998 0.648634 0.091310 O\n0.351366 0.908690 0.369998 O\n0.091310 0.369998 0.648634 O\n0.869998 0.591310 0.148634 O\n0.648634 0.908690 0.630002 O\n0.908690 0.630002 0.648634 O\n0.869998 0.408690 0.851366 O\n0.630002 0.351366 0.091310 O\n0.648634 0.091310 0.369998 O\n0.851366 0.869998 0.408690 O\n0.369998 0.351366 0.908690 O\n0.148634 0.130002 0.408690 O\n0.130002 0.408690 0.148634 O\n0.630002 0.648634 0.908690 O\n0.851366 0.130002 0.591310 O\n",
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"formula_full": "Li8 Ga6 Si6 I2 O24",
"formula_reduced": "Li4Ga3Si3IO12",
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"updated_at": "2021-11-28T01:35:06.449000Z",
"spacegroup": 218
},
{
"id": "mp-1044947",
"created_at": "2022-09-04T14:40:24.529660Z",
"structure_string": "La2 Mg2 Cr2 Sb2 O12\n1.0\n5.698553 0.000000 0.000000\n0.000000 5.483686 0.000000\n0.000000 5.443299 7.962399\nLa Mg Cr Sb O\n2 2 2 2 12\ndirect\n0.302144 0.762459 0.249379 La\n0.697856 0.762459 0.749379 La\n0.803395 0.225061 0.252862 Mg\n0.196605 0.225061 0.752862 Mg\n0.244038 0.999385 0.501098 Cr\n0.755962 0.999385 0.001098 Cr\n0.245099 0.501218 0.998525 Sb\n0.754901 0.501218 0.498525 Sb\n0.817245 0.346302 0.751026 O\n0.037115 0.147540 0.060867 O\n0.034443 0.778329 0.434161 O\n0.567203 0.246223 0.066355 O\n0.560807 0.883239 0.438101 O\n0.284346 0.610240 0.747625 O\n0.182755 0.346302 0.251026 O\n0.962885 0.147540 0.560867 O\n0.965557 0.778329 0.934161 O\n0.432797 0.246223 0.566355 O\n0.439193 0.883239 0.938101 O\n0.715654 0.610240 0.247625 O\n",
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],
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"formula_full": "La2 Mg2 Cr2 Sb2 O12",
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"updated_at": "2021-11-28T01:34:54.455000Z",
"spacegroup": 7
},
{
"id": "mp-1178030",
"created_at": "2022-09-04T14:40:24.826421Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n-2.996220 5.189617 -0.000004\n-3.000313 -1.732243 9.810982\n3.086926 5.241985 0.034548\nLi Cr Sb O\n4 6 2 16\ndirect\n0.304180 0.565235 0.391511 Li\n0.804179 0.065227 0.391504 Li\n0.195680 0.934773 0.608499 Li\n0.695687 0.434767 0.608492 Li\n0.250242 0.750626 0.000171 Cr\n0.250410 0.249375 0.999831 Cr\n0.998729 0.499999 0.999999 Cr\n0.750258 0.250594 0.000150 Cr\n0.750412 0.749407 0.999845 Cr\n0.498763 0.000000 0.000002 Cr\n0.750248 0.749992 0.499974 Sb\n0.250230 0.250007 0.500022 Sb\n0.103398 0.632411 0.795394 O\n0.603412 0.132383 0.795367 O\n0.398777 0.867619 0.204637 O\n0.898794 0.367590 0.204606 O\n0.878127 0.858086 0.243665 O\n0.378141 0.358062 0.243639 O\n0.104716 0.631911 0.242192 O\n0.604707 0.131892 0.242196 O\n0.651410 0.631927 0.243943 O\n0.151404 0.131911 0.243955 O\n0.846900 0.868109 0.757804 O\n0.346910 0.368088 0.757805 O\n0.395362 0.868088 0.756045 O\n0.895356 0.368071 0.756051 O\n0.621778 0.641939 0.756362 O\n0.121790 0.141914 0.756336 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
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"density_atomic": 0.0897489069618633,
"volume": 311.98151540606443,
"volume_molar": 6.709987858190818,
"formula_full": "Li4 Cr6 Sb2 O16",
"formula_reduced": "Li2Cr3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -217.98920889,
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"updated_at": "2021-11-28T01:34:56.705000Z",
"spacegroup": 166
},
{
"id": "mp-1201482",
"created_at": "2022-09-04T14:40:24.832599Z",
"structure_string": "Na4 Mo8 H100 C32 O40\n1.0\n9.257414 0.000000 -1.384003\n0.000000 14.541545 0.000000\n-0.062084 0.000000 15.078887\nNa Mo H C O\n4 8 100 32 40\ndirect\n0.787554 0.775394 0.662573 Na\n0.212446 0.275394 0.837427 Na\n0.212446 0.224606 0.337427 Na\n0.787554 0.724606 0.162573 Na\n0.095062 0.800165 0.561752 Mo\n0.904938 0.300165 0.938248 Mo\n0.904938 0.199835 0.438248 Mo\n0.095062 0.699835 0.061752 Mo\n0.429934 0.798427 0.569376 Mo\n0.570066 0.298427 0.930624 Mo\n0.570066 0.201573 0.430624 Mo\n0.429934 0.701573 0.069376 Mo\n0.912072 0.726017 0.854970 H\n0.087928 0.226017 0.645030 H\n0.087928 0.273983 0.145030 H\n0.912072 0.773983 0.354971 H\n0.081800 0.580771 0.564310 H\n0.918200 0.080771 0.935690 H\n0.918200 0.419229 0.435690 H\n0.081800 0.919229 0.064310 H\n0.917180 0.562676 0.608404 H\n0.082820 0.062676 0.891596 H\n0.082820 0.437324 0.391596 H\n0.917180 0.937324 0.108404 H\n0.912064 0.596752 0.493910 H\n0.087936 0.096752 0.006091 H\n0.087936 0.403248 0.506090 H\n0.912064 0.903248 0.993910 H\n0.142143 0.947073 0.720991 H\n0.857857 0.447073 0.779009 H\n0.857857 0.052927 0.279009 H\n0.142143 0.552927 0.220991 H\n0.006663 0.013989 0.653046 H\n0.993337 0.513989 0.846954 H\n0.993337 0.986011 0.346954 H\n0.006663 0.486011 0.153046 H\n0.962926 0.953087 0.748472 H\n0.037074 0.453087 0.751528 H\n0.037074 0.046913 0.251528 H\n0.962926 0.546913 0.248472 H\n0.186712 0.678401 0.750617 H\n0.813288 0.178401 0.749383 H\n0.813288 0.321599 0.249383 H\n0.186712 0.821599 0.250617 H\n0.287201 0.624829 0.673204 H\n0.712799 0.124829 0.826796 H\n0.712799 0.375171 0.326796 H\n0.287201 0.875171 0.173204 H\n0.379489 0.684282 0.769250 H\n0.620511 0.184282 0.730750 H\n0.620511 0.315718 0.230750 H\n0.379489 0.815718 0.269250 H\n0.330675 0.621816 0.423269 H\n0.669325 0.121816 0.076731 H\n0.669325 0.378184 0.576731 H\n0.330675 0.878184 0.923269 H\n0.138629 0.626204 0.415168 H\n0.861371 0.126204 0.084832 H\n0.861371 0.373796 0.584832 H\n0.138629 0.873796 0.915168 H\n0.234062 0.719332 0.373198 H\n0.765938 0.219332 0.126802 H\n0.765938 0.280668 0.626802 H\n0.234062 0.780668 0.873198 H\n0.164582 0.025677 0.540081 H\n0.835418 0.525677 0.959919 H\n0.835418 0.974323 0.459919 H\n0.164582 0.474323 0.040081 H\n0.356423 0.024281 0.544596 H\n0.643577 0.524281 0.955404 H\n0.643577 0.975719 0.455404 H\n0.356423 0.475719 0.044596 H\n0.242964 0.974666 0.450406 H\n0.757036 0.474666 0.049594 H\n0.757036 0.025334 0.549594 H\n0.242964 0.525334 0.950406 H\n0.613903 0.559528 0.632524 H\n0.386097 0.059528 0.867476 H\n0.386097 0.440472 0.367476 H\n0.613903 0.940472 0.132524 H\n0.437988 0.579242 0.571046 H\n0.562012 0.079242 0.928954 H\n0.562012 0.420758 0.428954 H\n0.437988 0.920758 0.071046 H\n0.593313 0.587411 0.515672 H\n0.406687 0.087411 0.984328 H\n0.406687 0.412589 0.484328 H\n0.593313 0.912589 0.015672 H\n0.641299 0.956392 0.758288 H\n0.358701 0.456392 0.741712 H\n0.358701 0.043608 0.241712 H\n0.641299 0.543608 0.258288 H\n0.561828 0.010937 0.656487 H\n0.438172 0.510937 0.843513 H\n0.438172 0.989063 0.343513 H\n0.561828 0.489063 0.156487 H\n0.449813 0.951865 0.724196 H\n0.550187 0.451865 0.775804 H\n0.550187 0.048135 0.275804 H\n0.449813 0.548135 0.224196 H\n0.730190 0.773799 0.931456 H\n0.269810 0.273799 0.568544 H\n0.269810 0.226201 0.068544 H\n0.730190 0.726201 0.431456 H\n0.617910 0.785316 0.824835 H\n0.382090 0.285316 0.675165 H\n0.382090 0.214684 0.175165 H\n0.617910 0.714684 0.324835 H\n0.674086 0.674118 0.866208 H\n0.325914 0.174118 0.633792 H\n0.325914 0.325882 0.133792 H\n0.674086 0.825882 0.366208 H\n0.970253 0.605716 0.562857 C\n0.029747 0.105716 0.937143 C\n0.029747 0.394284 0.437143 C\n0.970253 0.894284 0.062857 C\n0.026525 0.950276 0.692696 C\n0.973475 0.450276 0.807304 C\n0.973475 0.049724 0.307304 C\n0.026525 0.549724 0.192696 C\n0.283138 0.684959 0.717350 C\n0.716862 0.184959 0.782650 C\n0.716862 0.315041 0.282650 C\n0.283138 0.815041 0.217350 C\n0.238081 0.667700 0.426811 C\n0.761919 0.167700 0.073189 C\n0.761919 0.332300 0.573189 C\n0.238081 0.832300 0.926811 C\n0.256348 0.985374 0.523505 C\n0.743652 0.485374 0.976495 C\n0.743652 0.014626 0.476495 C\n0.256348 0.514626 0.023505 C\n0.551804 0.601502 0.579135 C\n0.448196 0.101502 0.920865 C\n0.448196 0.398498 0.420865 C\n0.551804 0.898498 0.079135 C\n0.555110 0.950523 0.699948 C\n0.444890 0.450523 0.800052 C\n0.444890 0.049477 0.300052 C\n0.555110 0.549477 0.199948 C\n0.707335 0.746406 0.862631 C\n0.292665 0.246406 0.637369 C\n0.292665 0.253594 0.137369 C\n0.707335 0.753594 0.362631 C\n0.025543 0.827743 0.450786 O\n0.974457 0.327743 0.049214 O\n0.974457 0.172257 0.549214 O\n0.025543 0.672257 0.950786 O\n0.966168 0.698687 0.590492 O\n0.033832 0.198687 0.909508 O\n0.033832 0.301313 0.409508 O\n0.966168 0.801313 0.090492 O\n0.983344 0.870973 0.640177 O\n0.016656 0.370973 0.859823 O\n0.016656 0.129027 0.359823 O\n0.983344 0.629027 0.140177 O\n0.277250 0.768858 0.667598 O\n0.722750 0.268858 0.832402 O\n0.722750 0.231142 0.332402 O\n0.277250 0.731142 0.167598 O\n0.252614 0.708915 0.513679 O\n0.747386 0.208915 0.986321 O\n0.747386 0.291085 0.486321 O\n0.252614 0.791085 0.013679 O\n0.263541 0.899492 0.570106 O\n0.736459 0.399492 0.929894 O\n0.736459 0.100508 0.429894 O\n0.263541 0.600508 0.070106 O\n0.458582 0.831228 0.463367 O\n0.541418 0.331228 0.036633 O\n0.541418 0.168772 0.536633 O\n0.458582 0.668772 0.963367 O\n0.568588 0.695442 0.602945 O\n0.431412 0.195442 0.897055 O\n0.431412 0.304558 0.397055 O\n0.568588 0.804558 0.102945 O\n0.574992 0.866984 0.654563 O\n0.425008 0.366984 0.845437 O\n0.425008 0.133016 0.345437 O\n0.574992 0.633016 0.154563 O\n0.830357 0.756112 0.816854 O\n0.169643 0.256112 0.683146 O\n0.169643 0.243888 0.183146 O\n0.830357 0.743888 0.316854 O\n",
"nsites": 184,
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"formula_full": "Na4 Mo8 H100 C32 O40",
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},
{
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"structure_string": "Sr4 Al4 H4 O4 F16\n1.0\n10.549060 0.000000 0.000000\n0.000000 5.586893 0.000000\n0.000000 2.692592 8.254266\nSr Al H O F\n4 4 4 4 16\ndirect\n0.185115 0.863393 0.566395 Sr\n0.814885 0.136607 0.433605 Sr\n0.685115 0.136607 0.933605 Sr\n0.314885 0.863393 0.066395 Sr\n0.972674 0.823167 0.184257 Al\n0.027326 0.176833 0.815743 Al\n0.472674 0.176833 0.315743 Al\n0.527326 0.823167 0.684257 Al\n0.298944 0.405567 0.929238 H\n0.701056 0.594433 0.070762 H\n0.798944 0.594433 0.570762 H\n0.201056 0.405567 0.429238 H\n0.947084 0.878017 0.958850 O\n0.052916 0.121983 0.041150 O\n0.447084 0.121983 0.541150 O\n0.552916 0.878017 0.458850 O\n0.108075 0.465481 0.729600 F\n0.891925 0.534519 0.270400 F\n0.608075 0.534519 0.770400 F\n0.391925 0.465481 0.229600 F\n0.492745 0.894426 0.871386 F\n0.507255 0.105574 0.128614 F\n0.992745 0.105574 0.628614 F\n0.007255 0.894426 0.371386 F\n0.377535 0.664033 0.691784 F\n0.622465 0.335967 0.308216 F\n0.877535 0.335967 0.808216 F\n0.122465 0.664033 0.191784 F\n0.179595 0.998354 0.816655 F\n0.820405 0.001646 0.183345 F\n0.679595 0.001646 0.683345 F\n0.320405 0.998354 0.316655 F\n",
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},
{
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