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{
"id": "mp-626553",
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"structure_string": "Ca2 H32 O20\n1.0\n6.247350 0.000000 0.000000\n0.422729 6.487845 0.000000\n0.148171 0.330655 10.864573\nCa H O\n2 32 20\ndirect\n0.981924 0.979318 0.761081 Ca\n0.029870 0.999635 0.232782 Ca\n0.286237 0.230394 0.653378 H\n0.424582 0.023070 0.627635 H\n0.614734 0.751581 0.661219 H\n0.681652 0.868353 0.535502 H\n0.025267 0.535492 0.636868 H\n0.146665 0.690847 0.549537 H\n0.729277 0.365793 0.656455 H\n0.862440 0.291521 0.537609 H\n0.383449 0.719993 0.138647 H\n0.310653 0.874807 0.022893 H\n0.644352 0.280640 0.157582 H\n0.705614 0.123519 0.049935 H\n0.294239 0.383464 0.143693 H\n0.049011 0.452471 0.126517 H\n0.733760 0.624461 0.151435 H\n0.893928 0.695605 0.043573 H\n0.619493 0.719538 0.357360 H\n0.578282 0.960932 0.352225 H\n0.376053 0.287535 0.349466 H\n0.284784 0.138073 0.454570 H\n0.714413 0.378924 0.357252 H\n0.976657 0.352541 0.344147 H\n0.033594 0.642240 0.372984 H\n0.294154 0.631623 0.359609 H\n0.548284 0.038239 0.884153 H\n0.634243 0.270602 0.876610 H\n0.266482 0.150005 0.856925 H\n0.406879 0.774449 0.865040 H\n0.025991 0.574287 0.864048 H\n0.762389 0.605249 0.866733 H\n0.154934 0.303822 0.945232 H\n0.364326 0.554023 0.710862 H\n0.279874 0.098011 0.613515 O\n0.662447 0.886191 0.627028 O\n0.121820 0.652338 0.638035 O\n0.872382 0.308708 0.628769 O\n0.302317 0.853774 0.116237 O\n0.725098 0.145125 0.138914 O\n0.152226 0.329125 0.120802 O\n0.880498 0.679087 0.135065 O\n0.685669 0.852198 0.379764 O\n0.302696 0.154508 0.363940 O\n0.852659 0.290784 0.382355 O\n0.158666 0.720276 0.388555 O\n0.682941 0.118441 0.887552 O\n0.324770 0.907297 0.875174 O\n0.909578 0.677404 0.882067 O\n0.161248 0.274473 0.856209 O\n0.522790 0.523703 0.719077 O\n0.514221 0.500721 0.188233 O\n0.503585 0.504999 0.325861 O\n0.561856 0.517164 0.853458 O\n",
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"formula_full": "Ca2 H32 O20",
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"spacegroup": 1
},
{
"id": "mp-774048",
"created_at": "2022-09-04T14:42:21.196689Z",
"structure_string": "Fe8 O2 F14\n1.0\n4.810369 0.000000 0.000000\n0.029747 6.487802 0.000000\n0.142617 3.214271 9.636635\nFe O F\n8 2 14\ndirect\n0.491817 0.621550 0.258083 Fe\n0.511537 0.878323 0.745011 Fe\n0.481439 0.369951 0.760529 Fe\n0.498546 0.128086 0.249857 Fe\n0.018710 0.491185 0.992471 Fe\n0.010002 0.743662 0.496247 Fe\n0.011005 0.009027 0.995594 Fe\n0.017524 0.275419 0.492499 Fe\n0.195542 0.532872 0.406477 O\n0.190185 0.311850 0.907093 O\n0.198371 0.066060 0.401702 F\n0.202661 0.783617 0.901082 F\n0.294157 0.428954 0.147554 F\n0.289741 0.168741 0.649444 F\n0.302951 0.926912 0.149770 F\n0.303541 0.682547 0.649153 F\n0.703481 0.068872 0.849842 F\n0.711171 0.582288 0.852551 F\n0.704531 0.832606 0.349371 F\n0.709942 0.318353 0.353650 F\n0.814325 0.972779 0.592298 F\n0.799543 0.219387 0.100705 F\n0.790675 0.430977 0.604418 F\n0.809701 0.684735 0.096553 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
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{
"id": "mp-14862",
"created_at": "2022-09-04T14:42:21.301053Z",
"structure_string": "Sr4 Cu4 Si16 O40\n1.0\n7.445429 0.000000 0.000000\n0.000000 7.445429 0.000000\n0.000000 0.000000 15.928852\nSr Cu Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.590345 Cu\n0.000000 0.500000 0.909655 Cu\n0.000000 0.500000 0.409655 Cu\n0.500000 0.000000 0.090345 Cu\n0.180223 0.257636 0.651374 Si\n0.819777 0.742364 0.651374 Si\n0.257636 0.180223 0.848626 Si\n0.757636 0.319777 0.651374 Si\n0.242364 0.680223 0.651374 Si\n0.319777 0.757636 0.848626 Si\n0.680223 0.242364 0.848626 Si\n0.742364 0.819777 0.848626 Si\n0.319777 0.242364 0.348626 Si\n0.680223 0.757636 0.348626 Si\n0.242364 0.319777 0.151374 Si\n0.742364 0.180223 0.348626 Si\n0.257636 0.819777 0.348626 Si\n0.180223 0.742364 0.151374 Si\n0.819777 0.257636 0.151374 Si\n0.757636 0.680223 0.151374 Si\n0.263996 0.113810 0.587153 O\n0.736004 0.886190 0.587153 O\n0.113810 0.263996 0.912847 O\n0.613810 0.236004 0.587153 O\n0.386190 0.763996 0.587153 O\n0.236004 0.613810 0.912847 O\n0.763996 0.386190 0.912847 O\n0.886190 0.736004 0.912847 O\n0.236004 0.386190 0.412847 O\n0.763996 0.613810 0.412847 O\n0.386190 0.236004 0.087153 O\n0.886190 0.263996 0.412847 O\n0.113810 0.736004 0.412847 O\n0.263996 0.886190 0.087153 O\n0.736004 0.113810 0.087153 O\n0.248686 0.037483 0.368593 O\n0.613810 0.763996 0.087153 O\n0.748686 0.537483 0.631407 O\n0.462517 0.251314 0.868593 O\n0.962517 0.248686 0.631407 O\n0.037483 0.751314 0.631407 O\n0.248686 0.962517 0.868593 O\n0.751314 0.037483 0.868593 O\n0.537483 0.748686 0.868593 O\n0.715302 0.715302 0.250000 O\n0.784698 0.215302 0.250000 O\n0.215302 0.784698 0.250000 O\n0.284698 0.284698 0.250000 O\n0.784698 0.784698 0.750000 O\n0.715302 0.284698 0.750000 O\n0.284698 0.715302 0.750000 O\n0.215302 0.215302 0.750000 O\n0.962517 0.751314 0.131407 O\n0.748686 0.462517 0.131407 O\n0.251314 0.537483 0.131407 O\n0.462517 0.748686 0.368593 O\n0.537483 0.251314 0.368593 O\n0.037483 0.248686 0.131407 O\n0.751314 0.962517 0.368593 O\n0.251314 0.462517 0.631407 O\n",
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"elements": [
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"chemical_system": "Cu-O-Si-Sr",
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"volume": 883.0065602889558,
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"formula_full": "Sr4 Cu4 Si16 O40",
"formula_reduced": "SrCu(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -500.83533201,
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"updated_at": "2021-11-28T01:35:46.619000Z",
"spacegroup": 130
},
{
"id": "mp-1196557",
"created_at": "2022-09-04T14:42:21.316127Z",
"structure_string": "Na22 B42 Br4 O72\n1.0\n4.522915 7.953116 0.000000\n-4.522915 7.953116 0.000000\n0.000000 4.635512 23.960498\nNa B Br O\n22 42 4 72\ndirect\n0.277134 0.027770 0.657539 Na\n0.972230 0.722866 0.842461 Na\n0.722866 0.972230 0.342461 Na\n0.027770 0.277134 0.157539 Na\n0.010245 0.772839 0.656949 Na\n0.227161 0.989755 0.843051 Na\n0.989755 0.227161 0.343051 Na\n0.772839 0.010245 0.156949 Na\n0.327083 0.520175 0.495903 Na\n0.479825 0.672917 0.004097 Na\n0.672917 0.479825 0.504097 Na\n0.520175 0.327083 0.995903 Na\n0.907912 0.889551 0.490165 Na\n0.110449 0.092088 0.009835 Na\n0.092088 0.110449 0.509835 Na\n0.889551 0.907912 0.990165 Na\n0.524713 0.522066 0.657927 Na\n0.477934 0.475287 0.842073 Na\n0.475287 0.477934 0.342073 Na\n0.522066 0.524713 0.157927 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.885647 0.335230 0.600977 B\n0.664770 0.114353 0.899023 B\n0.114353 0.664770 0.399023 B\n0.335230 0.885647 0.100977 B\n0.686382 0.922981 0.593066 B\n0.077019 0.313618 0.906934 B\n0.313618 0.077019 0.406934 B\n0.922981 0.686382 0.093066 B\n0.131769 0.393846 0.577460 B\n0.606154 0.868231 0.922540 B\n0.868231 0.606154 0.422540 B\n0.393846 0.131769 0.077460 B\n0.441397 0.223233 0.606655 B\n0.776767 0.558603 0.893345 B\n0.558603 0.776767 0.393345 B\n0.223233 0.441397 0.106655 B\n0.841277 0.628689 0.564798 B\n0.371311 0.158723 0.935202 B\n0.158723 0.371311 0.435202 B\n0.628689 0.841277 0.064798 B\n0.084643 0.915357 0.750000 B\n0.915357 0.084643 0.250000 B\n0.258942 0.831682 0.416795 B\n0.168318 0.741058 0.083205 B\n0.741058 0.168318 0.583205 B\n0.831682 0.258942 0.916795 B\n0.249696 0.590175 0.748396 B\n0.409825 0.750304 0.751604 B\n0.750304 0.409825 0.251604 B\n0.590175 0.249696 0.248396 B\n0.655546 0.777247 0.694182 B\n0.222753 0.344454 0.805818 B\n0.344454 0.222753 0.305818 B\n0.777247 0.655546 0.194182 B\n0.871243 0.199535 0.702003 B\n0.800465 0.128757 0.797997 B\n0.128757 0.800465 0.297997 B\n0.199535 0.871243 0.202003 B\n0.675806 0.688435 0.792926 B\n0.311565 0.324194 0.707074 B\n0.324194 0.311565 0.207074 B\n0.688435 0.675806 0.292926 B\n0.312812 0.772283 0.560612 Br\n0.227717 0.687188 0.939388 Br\n0.687188 0.227717 0.439388 Br\n0.772283 0.312812 0.060612 Br\n0.758535 0.241465 0.750000 O\n0.241465 0.758535 0.250000 O\n0.298619 0.351054 0.572327 O\n0.648946 0.701381 0.927673 O\n0.701381 0.648946 0.427673 O\n0.351054 0.298619 0.072327 O\n0.736081 0.799607 0.549469 O\n0.200393 0.263919 0.950531 O\n0.263919 0.200393 0.450531 O\n0.799607 0.736081 0.049469 O\n0.734677 0.820318 0.646766 O\n0.179682 0.265323 0.853234 O\n0.265323 0.179682 0.353234 O\n0.820318 0.734677 0.146766 O\n0.823241 0.327392 0.659030 O\n0.672608 0.176759 0.840970 O\n0.176759 0.672608 0.340970 O\n0.327392 0.823241 0.159030 O\n0.403767 0.596233 0.750000 O\n0.596233 0.403767 0.250000 O\n0.511251 0.053337 0.588390 O\n0.946663 0.488749 0.911610 O\n0.488749 0.946663 0.411610 O\n0.053337 0.511251 0.088390 O\n0.503664 0.780308 0.696743 O\n0.219692 0.496336 0.803257 O\n0.496336 0.219692 0.303257 O\n0.780308 0.503664 0.196743 O\n0.098384 0.756307 0.740983 O\n0.243693 0.901616 0.759017 O\n0.901616 0.243693 0.259017 O\n0.756307 0.098384 0.240983 O\n0.219102 0.482945 0.422484 O\n0.517055 0.780898 0.077516 O\n0.780898 0.517055 0.577516 O\n0.482945 0.219102 0.922484 O\n0.017209 0.568178 0.562543 O\n0.431822 0.982791 0.937457 O\n0.982791 0.431822 0.437457 O\n0.568178 0.017209 0.062543 O\n0.804014 0.997743 0.578778 O\n0.002257 0.195986 0.921222 O\n0.195986 0.002257 0.421222 O\n0.997743 0.804014 0.078778 O\n0.427970 0.720117 0.402249 O\n0.279883 0.572030 0.097751 O\n0.572030 0.279883 0.597751 O\n0.720117 0.427970 0.902249 O\n0.014442 0.042542 0.698822 O\n0.957458 0.985558 0.801178 O\n0.985558 0.957458 0.301178 O\n0.042542 0.014442 0.198822 O\n0.071861 0.280634 0.592377 O\n0.719366 0.928139 0.907623 O\n0.928139 0.719366 0.407623 O\n0.280634 0.071861 0.092377 O\n0.278528 0.490188 0.699916 O\n0.509812 0.721472 0.800084 O\n0.721472 0.509812 0.300084 O\n0.490188 0.278528 0.199916 O\n0.746997 0.722141 0.740655 O\n0.277859 0.253003 0.759345 O\n0.253003 0.277859 0.259345 O\n0.722141 0.746997 0.240655 O\n0.142775 0.772032 0.430715 O\n0.227968 0.857225 0.069285 O\n0.857225 0.227968 0.569285 O\n0.772032 0.142775 0.930715 O\n0.373315 0.219035 0.665366 O\n0.780965 0.626685 0.834634 O\n0.626685 0.780965 0.334634 O\n0.219035 0.373315 0.165366 O\n",
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"formula_full": "Na22 B42 Br4 O72",
"formula_reduced": "Na11B21(BrO18)2",
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{
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"structure_string": "Ti3 S6 O24\n1.0\n7.862034 -4.187784 0.000000\n7.862034 4.187784 0.000000\n5.631373 0.000000 6.901938\nTi S O\n3 6 24\ndirect\n0.642728 0.642728 0.642728 Ti\n0.356715 0.356715 0.356715 Ti\n0.147441 0.147441 0.147441 Ti\n0.533252 0.967794 0.247575 S\n0.247575 0.533252 0.967794 S\n0.967794 0.247575 0.533252 S\n0.040478 0.743569 0.472353 S\n0.743569 0.472353 0.040478 S\n0.472353 0.040478 0.743569 S\n0.495218 0.881447 0.706163 O\n0.881446 0.706163 0.495218 O\n0.668316 0.991142 0.054336 O\n0.706163 0.495218 0.881446 O\n0.340824 0.983163 0.275925 O\n0.603584 0.774184 0.396017 O\n0.396017 0.603584 0.774184 O\n0.054336 0.668316 0.991142 O\n0.774184 0.396017 0.603584 O\n0.028691 0.945620 0.320990 O\n0.033018 0.714428 0.649768 O\n0.714428 0.649768 0.033018 O\n0.275925 0.340824 0.983163 O\n0.983163 0.275925 0.340824 O\n0.991142 0.054336 0.668316 O\n0.229659 0.611454 0.373115 O\n0.945620 0.320990 0.028691 O\n0.611454 0.373115 0.229659 O\n0.373115 0.229659 0.611454 O\n0.649768 0.033018 0.714428 O\n0.317439 0.488260 0.112977 O\n0.320990 0.028691 0.945620 O\n0.112977 0.317439 0.488260 O\n0.488260 0.112977 0.317439 O\n",
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{
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},
{
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"formula_full": "K5 Br4 Cl1",
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{
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"created_at": "2022-09-04T14:42:21.139197Z",
"structure_string": "Nd16 Mg4 Co4\n1.0\n0.000000 6.961973 6.961973\n6.961973 0.000000 6.961973\n6.961973 6.961973 0.000000\nNd Mg Co\n16 4 4\ndirect\n0.594184 0.594184 0.594184 Nd\n0.594184 0.594184 0.217447 Nd\n0.594184 0.217447 0.594184 Nd\n0.217447 0.594184 0.594184 Nd\n0.187715 0.812285 0.812285 Nd\n0.812285 0.187715 0.187715 Nd\n0.812285 0.187715 0.812285 Nd\n0.187715 0.812285 0.187715 Nd\n0.812285 0.812285 0.187715 Nd\n0.187715 0.187715 0.812285 Nd\n0.062743 0.437257 0.437257 Nd\n0.437257 0.062743 0.062743 Nd\n0.437257 0.062743 0.437257 Nd\n0.062743 0.437257 0.062743 Nd\n0.437257 0.437257 0.062743 Nd\n0.062743 0.062743 0.437257 Nd\n0.828781 0.828781 0.828781 Mg\n0.828781 0.828781 0.513657 Mg\n0.828781 0.513657 0.828781 Mg\n0.513657 0.828781 0.828781 Mg\n0.390387 0.390387 0.390387 Co\n0.390387 0.390387 0.828839 Co\n0.390387 0.828839 0.390387 Co\n0.828839 0.390387 0.390387 Co\n",
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{
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{
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"structure_string": "Mn1 Al1 V2\n1.0\n0.000000 2.974174 2.974174\n2.974174 0.000000 2.974174\n2.974174 2.974174 0.000000\nMn Al V\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 V\n",
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{
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"structure_string": "Fe1 Cu3 P4 O16\n1.0\n6.011796 0.000000 0.000000\n0.000000 5.087365 0.000000\n0.000000 0.353325 9.935535\nFe Cu P O\n1 3 4 16\ndirect\n0.000000 0.053130 0.713214 Fe\n0.500000 0.882966 0.307101 Cu\n0.500000 0.640048 0.805514 Cu\n0.000000 0.372894 0.192398 Cu\n0.000000 0.917206 0.394691 P\n0.000000 0.570576 0.895669 P\n0.500000 0.441061 0.108355 P\n0.500000 0.081280 0.603048 P\n0.000000 0.862566 0.547333 O\n0.201086 0.775506 0.329018 O\n0.798914 0.775506 0.329018 O\n0.500000 0.777109 0.630698 O\n0.500000 0.738897 0.134072 O\n0.192967 0.735824 0.824510 O\n0.807033 0.735824 0.824510 O\n0.000000 0.615799 0.048579 O\n0.500000 0.408056 0.953432 O\n0.698128 0.285936 0.173967 O\n0.301872 0.285936 0.173967 O\n0.000000 0.279668 0.868558 O\n0.000000 0.218930 0.367005 O\n0.706907 0.213064 0.664411 O\n0.293093 0.213064 0.664411 O\n0.500000 0.119156 0.446517 O\n",
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{
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"structure_string": "Mg1 Zr2 H12 O4 F12\n1.0\n6.941602 -0.122742 0.291870\n2.894225 -7.117176 0.374856\n1.172920 -3.309755 -5.935256\nMg Zr H O F\n1 2 12 4 12\ndirect\n0.765897 0.836302 0.447361 Mg\n0.257307 0.956879 0.086736 Zr\n0.745569 0.053149 0.886302 Zr\n0.153257 0.617993 0.574049 H\n0.533236 0.221516 0.437999 H\n0.859582 0.375859 0.445608 H\n0.396935 0.830337 0.542715 H\n0.379499 0.471451 0.326971 H\n0.012234 0.669536 0.779646 H\n0.565915 0.580699 0.638544 H\n0.085229 0.241701 0.358015 H\n0.037985 0.420009 0.825678 H\n0.485625 0.331093 0.166992 H\n0.959075 0.505526 0.193201 H\n0.504819 0.708297 0.834320 H\n0.988896 0.385034 0.349262 O\n0.533139 0.721486 0.637412 O\n0.024548 0.614496 0.664820 O\n0.423053 0.332231 0.317899 O\n0.221738 0.014130 0.377623 F\n0.701037 0.367041 0.598339 F\n0.731140 0.023182 0.572523 F\n0.308099 0.650495 0.383164 F\n0.072585 0.025362 0.809748 F\n0.604379 0.872703 0.206651 F\n0.932468 0.941657 0.199329 F\n0.410985 0.131652 0.813664 F\n0.026961 0.295248 0.974090 F\n0.571476 0.289508 0.000438 F\n0.938718 0.706556 0.976350 F\n0.481575 0.701727 0.994192 F\n",
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]
}