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{
"id": "mp-1196002",
"created_at": "2022-09-04T14:47:54.914144Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.940908 0.000000 0.000000\n0.000000 5.263367 0.000000\n0.000000 0.185567 18.622768\nMg Si O\n16 16 48\ndirect\n0.398793 0.750000 0.000000 Mg\n0.601207 0.250000 0.000000 Mg\n0.245330 0.250000 0.000000 Mg\n0.754670 0.750000 0.000000 Mg\n0.901405 0.819263 0.251142 Mg\n0.901405 0.680737 0.748858 Mg\n0.098595 0.180737 0.748858 Mg\n0.098595 0.319263 0.251142 Mg\n0.259957 0.820008 0.249432 Mg\n0.259957 0.679992 0.750568 Mg\n0.740043 0.179992 0.750568 Mg\n0.740043 0.320008 0.249432 Mg\n0.598595 0.250000 0.500000 Mg\n0.401405 0.750000 0.500000 Mg\n0.241456 0.250000 0.500000 Mg\n0.758544 0.750000 0.500000 Mg\n0.912225 0.029757 0.896223 Si\n0.912225 0.470243 0.103777 Si\n0.087775 0.970243 0.103777 Si\n0.087775 0.529757 0.896223 Si\n0.411792 0.090337 0.850815 Si\n0.411792 0.409663 0.149185 Si\n0.588208 0.909663 0.149185 Si\n0.588208 0.590337 0.850815 Si\n0.910433 0.153674 0.398847 Si\n0.910433 0.346326 0.601153 Si\n0.089567 0.846326 0.601153 Si\n0.089567 0.653674 0.398847 Si\n0.588709 0.605557 0.352550 Si\n0.588709 0.894443 0.647450 Si\n0.411291 0.394443 0.647450 Si\n0.411291 0.105557 0.352550 Si\n0.911747 0.023170 0.808340 O\n0.911747 0.476830 0.191660 O\n0.088253 0.976830 0.191660 O\n0.088253 0.523170 0.808340 O\n0.758804 0.068214 0.939185 O\n0.758804 0.431786 0.060815 O\n0.241196 0.931786 0.060815 O\n0.241196 0.568214 0.939185 O\n0.040165 0.236124 0.923933 O\n0.040165 0.263876 0.076067 O\n0.959835 0.763876 0.076067 O\n0.959835 0.736124 0.923933 O\n0.409789 0.081349 0.938901 O\n0.409789 0.418651 0.061099 O\n0.590211 0.918651 0.061099 O\n0.590211 0.581349 0.938901 O\n0.263089 0.997812 0.809266 O\n0.263089 0.502188 0.190734 O\n0.736911 0.002188 0.190734 O\n0.736911 0.497812 0.809266 O\n0.547259 0.888710 0.824085 O\n0.547259 0.611290 0.175915 O\n0.452741 0.111290 0.175915 O\n0.452741 0.388710 0.824085 O\n0.907667 0.150358 0.310962 O\n0.907667 0.349642 0.689038 O\n0.092333 0.849642 0.689038 O\n0.092333 0.650358 0.310962 O\n0.758967 0.068045 0.439742 O\n0.758967 0.431955 0.560258 O\n0.241033 0.931955 0.560258 O\n0.241033 0.568045 0.439742 O\n0.041705 0.944568 0.426245 O\n0.041705 0.555432 0.573755 O\n0.958295 0.055432 0.573755 O\n0.958295 0.444568 0.426245 O\n0.587754 0.593667 0.440315 O\n0.587754 0.906333 0.559685 O\n0.412246 0.406333 0.559685 O\n0.412246 0.093667 0.440315 O\n0.744918 0.638390 0.311657 O\n0.744918 0.861610 0.688343 O\n0.255082 0.361610 0.688343 O\n0.255082 0.138390 0.311657 O\n0.537222 0.316656 0.323155 O\n0.537222 0.183344 0.676845 O\n0.462778 0.683344 0.676845 O\n0.462778 0.816656 0.323155 O\n",
"nsites": 80,
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"elements": [
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"density_atomic": 0.09128522172025572,
"volume": 876.3740558702989,
"volume_molar": 6.597059903578805,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
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"spacegroup": 13
},
{
"id": "mp-1038429",
"created_at": "2022-09-04T14:47:54.955857Z",
"structure_string": "Mg30 B1 Sb1 O32\n1.0\n8.598369 0.000000 0.000000\n0.000000 8.598369 0.000000\n0.000000 0.000000 8.596392\nMg B Sb O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240559 0.240559 0.000000 Mg\n0.759441 0.240559 0.000000 Mg\n0.240559 0.759441 0.000000 Mg\n0.759441 0.759441 0.000000 Mg\n0.248318 0.248318 0.500000 Mg\n0.751682 0.248318 0.500000 Mg\n0.248318 0.751682 0.500000 Mg\n0.751682 0.751682 0.500000 Mg\n0.246484 0.000000 0.247996 Mg\n0.753516 0.000000 0.247996 Mg\n0.242816 0.500000 0.255396 Mg\n0.757184 0.500000 0.255396 Mg\n0.246484 0.000000 0.752004 Mg\n0.753516 0.000000 0.752004 Mg\n0.242816 0.500000 0.744604 Mg\n0.757184 0.500000 0.744604 Mg\n0.000000 0.246484 0.247996 Mg\n0.500000 0.242816 0.255396 Mg\n0.000000 0.753516 0.247996 Mg\n0.500000 0.757184 0.255396 Mg\n0.000000 0.246484 0.752004 Mg\n0.500000 0.242816 0.744604 Mg\n0.000000 0.753516 0.752004 Mg\n0.500000 0.757184 0.744604 Mg\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.264667 O\n0.500000 0.000000 0.253372 O\n0.000000 0.500000 0.253372 O\n0.500000 0.500000 0.262743 O\n0.000000 0.000000 0.735333 O\n0.500000 0.000000 0.746628 O\n0.000000 0.500000 0.746628 O\n0.500000 0.500000 0.737257 O\n0.250824 0.250824 0.248716 O\n0.749176 0.250824 0.248716 O\n0.250824 0.749176 0.248716 O\n0.749176 0.749176 0.248716 O\n0.250824 0.250824 0.751284 O\n0.749176 0.250824 0.751284 O\n0.250824 0.749176 0.751284 O\n0.749176 0.749176 0.751284 O\n0.264029 0.000000 0.000000 O\n0.735971 0.000000 0.000000 O\n0.239431 0.500000 0.000000 O\n0.760569 0.500000 0.000000 O\n0.252171 0.000000 0.500000 O\n0.747829 0.000000 0.500000 O\n0.249561 0.500000 0.500000 O\n0.750439 0.500000 0.500000 O\n0.000000 0.264029 0.000000 O\n0.500000 0.239431 0.000000 O\n0.000000 0.735971 0.000000 O\n0.500000 0.760569 0.000000 O\n0.000000 0.252171 0.500000 O\n0.500000 0.249561 0.500000 O\n0.000000 0.747829 0.500000 O\n0.500000 0.750439 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Mg30 B1 Sb1 O32",
"formula_reduced": "Mg30BSbO32",
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"energy": -398.33204962,
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"updated_at": "2021-11-28T01:38:20.087000Z",
"spacegroup": 123
},
{
"id": "mp-699558",
"created_at": "2022-09-04T14:47:54.925727Z",
"structure_string": "K10 Zr3 Cd1 Mo12 O48\n1.0\n13.226257 -5.433280 0.000000\n13.226257 5.433280 0.000000\n10.994293 0.000000 9.142205\nK Zr Cd Mo O\n10 3 1 12 48\ndirect\n0.895079 0.895079 0.895079 K\n0.600957 0.600957 0.600957 K\n0.114982 0.878995 0.507003 K\n0.878995 0.507003 0.114982 K\n0.507003 0.114982 0.878995 K\n0.397847 0.397847 0.397847 K\n0.383700 0.610498 0.006760 K\n0.006760 0.383700 0.610498 K\n0.610498 0.006760 0.383700 K\n0.103993 0.103993 0.103993 K\n0.000722 0.000722 0.000722 Zr\n0.751078 0.751078 0.751078 Zr\n0.248677 0.248677 0.248677 Zr\n0.500505 0.500505 0.500505 Cd\n0.229927 0.988340 0.631331 Mo\n0.988340 0.631331 0.229927 Mo\n0.517862 0.870906 0.268695 Mo\n0.631331 0.229927 0.988340 Mo\n0.268695 0.517862 0.870906 Mo\n0.870906 0.268695 0.517862 Mo\n0.485097 0.732506 0.128768 Mo\n0.128768 0.485097 0.732506 Mo\n0.014496 0.771100 0.368810 Mo\n0.732506 0.128768 0.485097 Mo\n0.771100 0.368810 0.014496 Mo\n0.368810 0.014496 0.771100 Mo\n0.757615 0.947239 0.643638 O\n0.643638 0.757615 0.947239 O\n0.947239 0.643638 0.757615 O\n0.547769 0.859069 0.743933 O\n0.215113 0.956793 0.925612 O\n0.956793 0.925612 0.215113 O\n0.859069 0.743933 0.547769 O\n0.743933 0.547769 0.859069 O\n0.395514 0.865003 0.651197 O\n0.925612 0.215113 0.956793 O\n0.865003 0.651197 0.395514 O\n0.602557 0.872316 0.315304 O\n0.183066 0.902186 0.633802 O\n0.651197 0.395514 0.865003 O\n0.315304 0.602557 0.872316 O\n0.902186 0.633802 0.183066 O\n0.643007 0.842145 0.106513 O\n0.872316 0.315304 0.602557 O\n0.450772 0.731332 0.423919 O\n0.106513 0.643007 0.842145 O\n0.633802 0.183066 0.902186 O\n0.423919 0.450772 0.731332 O\n0.361845 0.896752 0.153118 O\n0.731332 0.423919 0.450772 O\n0.842145 0.106513 0.643007 O\n0.552775 0.579446 0.268387 O\n0.268387 0.552775 0.579446 O\n0.098135 0.818497 0.369045 O\n0.153118 0.361845 0.896752 O\n0.579446 0.268387 0.552775 O\n0.397724 0.685710 0.131006 O\n0.896752 0.153118 0.361845 O\n0.818497 0.369045 0.098135 O\n0.131006 0.397724 0.685710 O\n0.139443 0.607459 0.344547 O\n0.369045 0.098135 0.818497 O\n0.685710 0.131006 0.397724 O\n0.607459 0.344547 0.139443 O\n0.045204 0.786223 0.077167 O\n0.344547 0.139443 0.607459 O\n0.144108 0.452093 0.254812 O\n0.452093 0.254812 0.144108 O\n0.786223 0.077167 0.045204 O\n0.077167 0.045205 0.786223 O\n0.254812 0.144108 0.452093 O\n0.241418 0.359390 0.052245 O\n0.052245 0.241418 0.359390 O\n0.359390 0.052245 0.241418 O\n",
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"formula_full": "K10 Zr3 Cd1 Mo12 O48",
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"spacegroup": 146
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{
"id": "mp-1227635",
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"structure_string": "Ce4 Bi8 Rh24 O60\n1.0\n30.204912 0.000000 0.000000\n0.000000 5.214990 0.000000\n0.000000 0.009283 7.244943\nCe Bi Rh O\n4 8 24 60\ndirect\n0.000000 0.706430 0.758738 Ce\n0.666618 0.706134 0.759963 Ce\n0.333382 0.706134 0.759963 Ce\n0.000000 0.793174 0.258599 Ce\n0.666650 0.783177 0.259650 Bi\n0.333350 0.783177 0.259650 Bi\n0.166634 0.284385 0.240365 Bi\n0.833366 0.284385 0.240365 Bi\n0.500000 0.284666 0.240517 Bi\n0.166737 0.217680 0.740616 Bi\n0.833263 0.217680 0.740616 Bi\n0.500000 0.217789 0.740767 Bi\n0.102656 0.751047 0.918958 Rh\n0.769429 0.751202 0.919276 Rh\n0.436108 0.751007 0.919371 Rh\n0.229803 0.749934 0.420575 Rh\n0.897186 0.749659 0.419492 Rh\n0.563166 0.750288 0.420676 Rh\n0.937019 0.249729 0.080645 Rh\n0.603285 0.248893 0.080434 Rh\n0.269937 0.249083 0.080418 Rh\n0.062959 0.250151 0.580830 Rh\n0.729557 0.249036 0.579614 Rh\n0.396219 0.249105 0.579608 Rh\n0.062981 0.249729 0.080645 Rh\n0.730063 0.249083 0.080418 Rh\n0.396715 0.248893 0.080434 Rh\n0.937041 0.250151 0.580830 Rh\n0.603781 0.249105 0.579608 Rh\n0.270443 0.249036 0.579614 Rh\n0.230571 0.751202 0.919276 Rh\n0.897344 0.751047 0.918958 Rh\n0.563892 0.751007 0.919371 Rh\n0.102814 0.749659 0.419492 Rh\n0.770197 0.749934 0.420575 Rh\n0.436834 0.750288 0.420676 Rh\n0.100504 0.565173 0.166854 O\n0.766666 0.566803 0.167402 O\n0.433352 0.566525 0.167353 O\n0.232735 0.933099 0.667279 O\n0.899532 0.934374 0.666794 O\n0.566089 0.933287 0.667355 O\n0.935602 0.437011 0.831797 O\n0.602021 0.436154 0.831728 O\n0.268739 0.436416 0.831602 O\n0.064339 0.062867 0.331969 O\n0.732842 0.066149 0.332174 O\n0.399504 0.066123 0.332216 O\n0.064398 0.437011 0.831797 O\n0.731261 0.436416 0.831602 O\n0.397979 0.436154 0.831728 O\n0.935661 0.062867 0.331969 O\n0.600496 0.066123 0.332216 O\n0.267158 0.066149 0.332174 O\n0.233334 0.566803 0.167402 O\n0.899496 0.565173 0.166854 O\n0.566648 0.566525 0.167353 O\n0.100468 0.934374 0.666794 O\n0.767265 0.933099 0.667279 O\n0.433911 0.933287 0.667355 O\n0.122444 0.095865 0.017431 O\n0.789355 0.095670 0.017397 O\n0.455996 0.095641 0.017559 O\n0.210855 0.402617 0.518697 O\n0.877513 0.403632 0.517948 O\n0.544141 0.402691 0.518574 O\n0.957590 0.902374 0.981875 O\n0.623511 0.906593 0.977795 O\n0.290208 0.906653 0.977855 O\n0.042483 0.597672 0.482153 O\n0.710116 0.600297 0.484945 O\n0.376803 0.600146 0.484912 O\n0.042410 0.902374 0.981875 O\n0.709792 0.906653 0.977855 O\n0.376489 0.906593 0.977795 O\n0.957517 0.597672 0.482153 O\n0.623197 0.600146 0.484912 O\n0.289884 0.600297 0.484945 O\n0.210645 0.095670 0.017397 O\n0.877556 0.095865 0.017431 O\n0.544004 0.095641 0.017559 O\n0.122487 0.403632 0.517948 O\n0.789145 0.402617 0.518697 O\n0.455859 0.402691 0.518574 O\n0.166543 0.599878 0.883170 O\n0.833457 0.599878 0.883170 O\n0.500000 0.599785 0.883322 O\n0.166366 0.898925 0.381594 O\n0.833634 0.898925 0.381594 O\n0.500000 0.898571 0.380498 O\n0.000000 0.415831 0.121942 O\n0.666659 0.405700 0.115587 O\n0.333341 0.405700 0.115587 O\n0.000000 0.083880 0.621845 O\n0.666665 0.091091 0.624380 O\n0.333335 0.091091 0.624380 O\n",
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{
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"structure_string": "Mg6 Si8\n1.0\n-3.958873 0.000000 0.000000\n-0.066295 -7.320485 0.000000\n1.578490 1.796197 9.449262\nMg Si\n6 8\ndirect\n0.244074 0.896580 0.206227 Mg\n0.336514 0.788766 0.603683 Mg\n0.215219 0.331289 0.018556 Mg\n0.656216 0.599406 0.883489 Mg\n0.886198 0.146470 0.462184 Mg\n0.334354 0.480056 0.345742 Mg\n0.830196 0.033661 0.746417 Si\n0.038670 0.337468 0.739918 Si\n0.799022 0.775063 0.382504 Si\n0.760080 0.567449 0.158424 Si\n0.691973 0.033656 0.984731 Si\n0.800111 0.243461 0.204660 Si\n0.476871 0.408842 0.609389 Si\n0.170700 0.857963 0.900827 Si\n",
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{
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