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{
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{
"id": "mp-1246620",
"created_at": "2022-09-04T14:39:20.974666Z",
"structure_string": "Dy2 Mg2 Mo2 S8\n1.0\n6.673245 -0.000065 3.852866\n2.241010 6.230330 3.824010\n0.034467 -0.010967 7.646034\nDy Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500018 0.499979 Dy\n0.999997 0.499991 0.500016 Dy\n0.873232 0.876770 0.876769 Mg\n0.126772 0.123232 0.123229 Mg\n0.500002 0.499994 0.000000 Mo\n0.500000 0.999998 0.500005 Mo\n0.718299 0.753465 0.753463 S\n0.265324 0.237130 0.732228 S\n0.265321 0.732230 0.237123 S\n0.725226 0.246537 0.246532 S\n0.734661 0.267769 0.762872 S\n0.274776 0.753456 0.753469 S\n0.281698 0.246527 0.246547 S\n0.734694 0.762879 0.267769 S\n",
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{
"id": "mp-774552",
"created_at": "2022-09-04T14:39:28.059985Z",
"structure_string": "Li11 Y14 Ti14 S14 O35\n1.0\n8.909345 0.000000 0.000000\n2.670760 10.999295 0.000000\n1.742734 1.006080 12.400214\nLi Y Ti S O\n11 14 14 14 35\ndirect\n0.649119 0.000013 0.290165 Li\n0.223750 0.000069 0.929452 Li\n0.635548 0.999976 0.790198 Li\n0.500000 0.000000 0.500000 Li\n0.364452 0.000024 0.209802 Li\n0.350881 0.999987 0.709835 Li\n0.208864 0.000017 0.429530 Li\n0.068968 0.999963 0.150200 Li\n0.776250 0.999931 0.070548 Li\n0.931032 0.000037 0.849800 Li\n0.791136 0.999983 0.570470 Li\n0.665349 0.673662 0.165373 Y\n0.624066 0.326188 0.404983 Y\n0.478548 0.326437 0.118919 Y\n0.375934 0.673812 0.595017 Y\n0.521452 0.673563 0.881081 Y\n0.092836 0.674601 0.023277 Y\n0.234426 0.673959 0.309428 Y\n0.048055 0.326131 0.262719 Y\n0.334651 0.326338 0.834627 Y\n0.189244 0.326826 0.548342 Y\n0.907164 0.325399 0.976723 Y\n0.951945 0.673869 0.737281 Y\n0.810756 0.673174 0.451658 Y\n0.765574 0.326041 0.690572 Y\n0.623859 0.817614 0.655616 Ti\n0.480471 0.817599 0.370435 Ti\n0.339275 0.820999 0.083275 Ti\n0.660725 0.179001 0.916725 Ti\n0.519529 0.182401 0.629565 Ti\n0.236904 0.179116 0.057740 Ti\n0.376141 0.182386 0.344384 Ti\n0.192919 0.821185 0.796670 Ti\n0.049952 0.825322 0.512449 Ti\n0.909287 0.821085 0.228922 Ti\n0.763096 0.820884 0.942260 Ti\n0.807081 0.178815 0.203330 Ti\n0.090713 0.178915 0.771078 Ti\n0.950048 0.174678 0.487551 Ti\n0.688075 0.590051 0.672361 S\n0.545393 0.589912 0.386124 S\n0.400096 0.589294 0.101482 S\n0.599904 0.410706 0.898518 S\n0.311925 0.409949 0.327639 S\n0.454607 0.410088 0.613876 S\n0.165825 0.410500 0.042920 S\n0.973766 0.589345 0.241813 S\n0.261399 0.589214 0.816840 S\n0.118218 0.588003 0.529354 S\n0.834175 0.589500 0.957080 S\n0.738601 0.410786 0.183160 S\n0.026234 0.410655 0.758187 S\n0.881782 0.411997 0.470646 S\n0.697658 0.811189 0.300281 O\n0.557326 0.799264 0.014383 O\n0.268848 0.810594 0.941003 O\n0.695346 0.811322 0.799505 O\n0.553779 0.811592 0.513493 O\n0.589747 0.188680 0.273347 O\n0.412535 0.811201 0.227430 O\n0.442674 0.200736 0.985617 O\n0.587465 0.188799 0.772570 O\n0.570774 0.999974 0.643125 O\n0.429226 0.000026 0.356875 O\n0.410253 0.811320 0.726653 O\n0.267986 0.812594 0.441988 O\n0.446221 0.188408 0.486507 O\n0.304654 0.188678 0.200495 O\n0.126604 0.809917 0.156959 O\n0.277357 0.000014 0.074606 O\n0.160756 0.187523 0.415160 O\n0.987352 0.797452 0.372743 O\n0.302342 0.188811 0.699719 O\n0.128463 0.797452 0.656243 O\n0.017907 0.190057 0.129799 O\n0.839362 0.810672 0.086027 O\n0.722643 0.999986 0.925394 O\n0.871537 0.202548 0.343757 O\n0.854417 0.999956 0.209427 O\n0.160638 0.189328 0.913973 O\n0.000000 0.000000 0.500000 O\n0.982093 0.809943 0.870201 O\n0.145583 0.000044 0.790573 O\n0.012648 0.202548 0.627257 O\n0.839244 0.812477 0.584840 O\n0.731152 0.189406 0.058997 O\n0.732014 0.187406 0.558012 O\n0.873396 0.190083 0.843041 O\n",
"nsites": 88,
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"density_atomic": 0.07241738951514332,
"volume": 1215.1777437599872,
"volume_molar": 8.315876615161198,
"formula_full": "Li11 Y14 Ti14 S14 O35",
"formula_reduced": "Li11Y14Ti14(S2O5)7",
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"energy": -715.3936768899998,
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"updated_at": "2021-11-28T01:34:37.618000Z",
"spacegroup": 2
},
{
"id": "mp-1026660",
"created_at": "2022-09-04T14:39:28.195489Z",
"structure_string": "Na1 Mg14 Bi1\n1.0\n6.470618 0.055838 0.000000\n-3.186952 5.519962 0.000000\n0.000000 0.000000 10.549014\nNa Mg Bi\n1 14 1\ndirect\n0.166172 0.333085 0.125000 Na\n0.166681 0.333340 0.625000 Mg\n0.165867 0.832933 0.625000 Mg\n0.667492 0.331739 0.125000 Mg\n0.666550 0.334022 0.625000 Mg\n0.667492 0.835752 0.125000 Mg\n0.666550 0.832527 0.625000 Mg\n0.337136 0.169771 0.382294 Mg\n0.337136 0.169771 0.867706 Mg\n0.337136 0.667367 0.382294 Mg\n0.337136 0.667367 0.867706 Mg\n0.829611 0.164806 0.380288 Mg\n0.829611 0.164806 0.869712 Mg\n0.827509 0.663755 0.377887 Mg\n0.827509 0.663755 0.872113 Mg\n0.170408 0.835203 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Mg-Na",
"density": 2.509431459814428,
"density_atomic": 0.042254005349709044,
"volume": 378.66232721793733,
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"formula_full": "Na1 Mg14 Bi1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:36.272000Z",
"spacegroup": 38
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{
"id": "mp-549767",
"created_at": "2022-09-04T14:39:28.412752Z",
"structure_string": "Sr2 Fe1 W1 O6\n1.0\n0.000000 4.017852 4.017852\n4.017852 0.000000 4.017852\n4.017852 4.017852 0.000000\nSr Fe W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 W\n0.244836 0.755164 0.244836 O\n0.755164 0.244836 0.755164 O\n0.244836 0.244836 0.755164 O\n0.755164 0.755164 0.244836 O\n0.244836 0.755164 0.755164 O\n0.755164 0.244836 0.244836 O\n",
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"volume": 129.7214520323432,
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"formula_full": "Sr2 Fe1 W1 O6",
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{
"id": "mp-1212368",
"created_at": "2022-09-04T14:39:28.747328Z",
"structure_string": "Ho4 Be4 Ge2 O14\n1.0\n7.430035 0.000000 0.000000\n0.000000 7.430035 0.000000\n0.000000 0.000000 4.805607\nHo Be Ge O\n4 4 2 14\ndirect\n0.157701 0.342299 0.506675 Ho\n0.842299 0.657701 0.506675 Ho\n0.657701 0.157701 0.493325 Ho\n0.342299 0.842299 0.493325 Ho\n0.635174 0.864826 0.950732 Be\n0.364826 0.135174 0.950732 Be\n0.135174 0.635174 0.049268 Be\n0.864826 0.364826 0.049268 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188178 O\n0.500000 0.000000 0.811822 O\n0.641777 0.858223 0.281576 O\n0.358223 0.141777 0.281576 O\n0.141777 0.641777 0.718424 O\n0.858223 0.358223 0.718424 O\n0.081549 0.828570 0.219125 O\n0.918451 0.171430 0.219125 O\n0.171430 0.081549 0.780875 O\n0.418451 0.328570 0.780875 O\n0.828570 0.918451 0.780875 O\n0.581549 0.671430 0.780875 O\n0.328570 0.581549 0.219125 O\n0.671430 0.418451 0.219125 O\n",
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{
"id": "mp-726331",
"created_at": "2022-09-04T14:39:19.622521Z",
"structure_string": "C4 S16 N16 Cl4 O8\n1.0\n6.606994 0.000000 0.000000\n0.000000 11.200080 0.000000\n0.000000 0.000000 15.801951\nC S N Cl O\n4 16 16 4 8\ndirect\n0.641789 0.789189 0.801553 C\n0.858211 0.210811 0.301553 C\n0.141789 0.710811 0.198447 C\n0.358211 0.289189 0.698447 C\n0.222252 0.435557 0.914256 S\n0.277748 0.564443 0.414256 S\n0.722252 0.064443 0.085744 S\n0.777748 0.935557 0.585744 S\n0.929008 0.293436 0.889150 S\n0.570992 0.706564 0.389150 S\n0.429008 0.206564 0.110850 S\n0.070992 0.793436 0.610850 S\n0.942647 0.498735 0.785308 S\n0.557353 0.501265 0.285308 S\n0.442647 0.001265 0.214692 S\n0.057353 0.998735 0.714692 S\n0.909697 0.440343 0.034103 S\n0.590303 0.559657 0.534103 S\n0.409697 0.059657 0.965897 S\n0.090303 0.940343 0.465897 S\n0.155743 0.516282 0.835265 N\n0.344257 0.483718 0.335265 N\n0.655743 0.983718 0.164735 N\n0.844257 0.016282 0.664735 N\n0.132299 0.475316 0.005922 N\n0.367701 0.524684 0.505922 N\n0.632299 0.024684 0.994078 N\n0.867701 0.975316 0.494078 N\n0.822674 0.334643 0.977823 N\n0.677326 0.665357 0.477823 N\n0.322674 0.165357 0.022177 N\n0.177326 0.834643 0.522177 N\n0.862889 0.363651 0.805483 N\n0.637111 0.636349 0.305483 N\n0.362889 0.136349 0.194517 N\n0.137111 0.863651 0.694517 N\n0.727337 0.590013 0.012987 Cl\n0.772663 0.409987 0.512987 Cl\n0.227337 0.909987 0.987013 Cl\n0.272663 0.090013 0.487013 Cl\n0.889642 0.419376 0.123482 O\n0.610358 0.580624 0.623482 O\n0.389642 0.080624 0.876518 O\n0.110358 0.919376 0.376518 O\n0.577781 0.707034 0.835111 O\n0.922219 0.292966 0.335111 O\n0.077781 0.792966 0.164889 O\n0.422219 0.207034 0.664889 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "C4 S16 N16 Cl4 O8",
"formula_reduced": "CS4N4ClO2",
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"energy": -286.36709691,
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{
"id": "mp-559115",
"created_at": "2022-09-04T14:39:19.628202Z",
"structure_string": "P16 Rh8 Cl8 F48\n1.0\n10.176073 0.000000 0.000000\n0.000000 10.705669 0.000000\n0.000000 5.951387 13.887992\nP Rh Cl F\n16 8 8 48\ndirect\n0.242129 0.020772 0.952051 P\n0.061118 0.618971 0.299797 P\n0.723499 0.457317 0.532816 P\n0.037113 0.100048 0.291686 P\n0.257871 0.020772 0.452051 P\n0.438882 0.618971 0.799797 P\n0.462887 0.100048 0.791686 P\n0.276501 0.542683 0.467184 P\n0.757871 0.979228 0.047949 P\n0.962887 0.899952 0.708314 P\n0.223499 0.542683 0.967184 P\n0.742129 0.979228 0.547949 P\n0.537113 0.899952 0.208314 P\n0.938882 0.381029 0.700203 P\n0.561118 0.381029 0.200203 P\n0.776501 0.457317 0.032816 P\n0.091188 0.647694 0.431681 Rh\n0.579174 0.066783 0.074017 Rh\n0.079174 0.933217 0.425983 Rh\n0.920826 0.066783 0.574017 Rh\n0.591188 0.352306 0.068319 Rh\n0.908812 0.352306 0.568319 Rh\n0.420826 0.933217 0.925983 Rh\n0.408812 0.647694 0.931681 Rh\n0.376361 0.722813 0.061136 Cl\n0.623639 0.277187 0.938864 Cl\n0.593623 0.800658 0.894755 Cl\n0.093623 0.199342 0.605245 Cl\n0.406377 0.199342 0.105245 Cl\n0.876361 0.277187 0.438864 Cl\n0.906377 0.800658 0.394755 Cl\n0.123639 0.722813 0.561136 Cl\n0.902434 0.363519 0.054792 F\n0.298292 0.990138 0.558943 F\n0.674755 0.558371 0.578181 F\n0.786041 0.822185 0.093694 F\n0.111536 0.971358 0.919673 F\n0.590732 0.752249 0.233593 F\n0.388464 0.971358 0.419673 F\n0.417432 0.408512 0.226894 F\n0.713959 0.822185 0.593694 F\n0.798292 0.009862 0.941057 F\n0.693159 0.546340 0.423820 F\n0.174755 0.441629 0.921819 F\n0.863887 0.492248 0.724053 F\n0.909268 0.752249 0.733593 F\n0.806841 0.546340 0.923820 F\n0.097566 0.636481 0.945208 F\n0.825245 0.558371 0.078181 F\n0.286041 0.177815 0.406306 F\n0.090732 0.247751 0.266407 F\n0.402434 0.636481 0.445208 F\n0.417008 0.082780 0.697669 F\n0.888425 0.135794 0.263831 F\n0.888464 0.028642 0.080327 F\n0.917432 0.591488 0.273106 F\n0.111575 0.864206 0.736169 F\n0.325245 0.441629 0.421819 F\n0.388425 0.864206 0.236169 F\n0.701708 0.009862 0.441057 F\n0.582992 0.917220 0.302331 F\n0.136113 0.507752 0.275947 F\n0.193159 0.453660 0.076180 F\n0.592916 0.254456 0.295823 F\n0.363887 0.507752 0.775947 F\n0.092916 0.745544 0.204177 F\n0.409268 0.247751 0.766407 F\n0.407084 0.745544 0.704177 F\n0.917008 0.917220 0.802331 F\n0.082568 0.408512 0.726894 F\n0.907084 0.254456 0.795823 F\n0.582568 0.591488 0.773106 F\n0.213959 0.177815 0.906306 F\n0.611536 0.028642 0.580327 F\n0.201708 0.990138 0.058943 F\n0.611575 0.135794 0.763831 F\n0.082992 0.082780 0.197669 F\n0.306841 0.453660 0.576180 F\n0.597566 0.363519 0.554792 F\n0.636113 0.492248 0.224053 F\n",
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"formula_full": "P16 Rh8 Cl8 F48",
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