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{
"id": "mp-1207700",
"created_at": "2022-09-04T14:41:53.279059Z",
"structure_string": "Yb6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.528733\n-4.432751 -7.677749 0.000000\n-4.432751 7.677749 0.000000\nYb Co Sn\n6 16 8\ndirect\n0.782223 0.474615 0.949230 Yb\n0.782223 0.474615 0.525385 Yb\n0.282223 0.525385 0.050770 Yb\n0.782223 0.050770 0.525385 Yb\n0.282223 0.525385 0.474615 Yb\n0.282223 0.949230 0.474615 Yb\n0.945303 0.841781 0.683562 Co\n0.945303 0.841781 0.158219 Co\n0.445303 0.158219 0.316438 Co\n0.945303 0.316438 0.158219 Co\n0.445303 0.158219 0.841781 Co\n0.445303 0.683562 0.841781 Co\n0.749265 0.096452 0.192903 Co\n0.749265 0.096452 0.903548 Co\n0.249265 0.903548 0.807097 Co\n0.749265 0.807097 0.903548 Co\n0.249265 0.903548 0.096452 Co\n0.249265 0.192903 0.096452 Co\n0.625767 0.666667 0.333333 Co\n0.125767 0.333333 0.666667 Co\n0.996173 0.000000 0.000000 Co\n0.496173 0.000000 0.000000 Co\n0.570405 0.827509 0.655019 Sn\n0.570405 0.827509 0.172491 Sn\n0.070405 0.172491 0.344981 Sn\n0.570405 0.344981 0.172491 Sn\n0.070405 0.172491 0.827509 Sn\n0.070405 0.655019 0.827509 Sn\n0.965871 0.666667 0.333333 Sn\n0.465871 0.333333 0.666667 Sn\n",
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"elements": [
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"spacegroup": 186
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{
"id": "mp-866741",
"created_at": "2022-09-04T14:41:53.283615Z",
"structure_string": "Li1 Nd9 Mo16 O35\n1.0\n4.367499 9.169369 0.000000\n-4.367499 9.169369 0.000000\n0.000000 2.065868 9.684682\nLi Nd Mo O\n1 9 16 35\ndirect\n0.000000 0.000000 0.000000 Li\n0.617713 0.072597 0.202353 Nd\n0.927403 0.382287 0.797647 Nd\n0.382287 0.927403 0.797647 Nd\n0.072597 0.617713 0.202353 Nd\n0.298082 0.298082 0.534022 Nd\n0.701918 0.701918 0.465978 Nd\n0.692041 0.692041 0.066925 Nd\n0.307959 0.307959 0.933075 Nd\n0.500000 0.500000 0.000000 Nd\n0.738159 0.062000 0.829383 Mo\n0.938000 0.261841 0.170617 Mo\n0.261841 0.938000 0.170617 Mo\n0.062000 0.738159 0.829383 Mo\n0.788978 0.788978 0.745488 Mo\n0.211022 0.211022 0.254512 Mo\n0.729708 0.046450 0.551437 Mo\n0.953550 0.270292 0.448563 Mo\n0.270292 0.953550 0.448563 Mo\n0.046450 0.729708 0.551437 Mo\n0.990390 0.990390 0.356034 Mo\n0.009610 0.009610 0.643966 Mo\n0.317161 0.686195 0.355998 Mo\n0.313805 0.682839 0.644002 Mo\n0.682839 0.313805 0.644002 Mo\n0.686195 0.317161 0.355998 Mo\n0.500000 0.500000 0.500000 O\n0.560075 0.206084 0.405219 O\n0.793916 0.439925 0.594781 O\n0.439925 0.793916 0.594781 O\n0.206084 0.560075 0.405219 O\n0.897986 0.897986 0.986732 O\n0.102014 0.102014 0.013268 O\n0.493894 0.493894 0.233294 O\n0.506106 0.506106 0.766706 O\n0.541646 0.222007 0.693034 O\n0.777993 0.458354 0.306966 O\n0.458354 0.777993 0.306966 O\n0.222007 0.541646 0.693034 O\n0.606507 0.934436 0.607383 O\n0.065564 0.393493 0.392617 O\n0.393493 0.065564 0.392617 O\n0.934436 0.606507 0.607383 O\n0.776631 0.425232 0.019597 O\n0.574768 0.223369 0.980403 O\n0.223369 0.574768 0.980403 O\n0.425232 0.776631 0.019597 O\n0.675182 0.675182 0.811259 O\n0.324818 0.324818 0.188741 O\n0.616423 0.947545 0.887829 O\n0.052455 0.383577 0.112171 O\n0.383577 0.052455 0.112171 O\n0.947545 0.616423 0.887829 O\n0.768691 0.768691 0.231917 O\n0.231309 0.231309 0.768083 O\n0.873214 0.873214 0.398139 O\n0.126786 0.126786 0.601861 O\n0.856224 0.182613 0.798428 O\n0.817387 0.143776 0.201572 O\n0.143776 0.817387 0.201572 O\n0.182613 0.856224 0.798428 O\n",
"nsites": 61,
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"elements": [
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"Mo",
"O"
],
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"density": 7.278770330981517,
"density_atomic": 0.07863976550333722,
"volume": 775.6889864760768,
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"formula_full": "Li1 Nd9 Mo16 O35",
"formula_reduced": "LiNd9Mo16O35",
"formula_anonymous": "AB9C16D35",
"energy": -529.9443961000001,
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"spacegroup": 12
},
{
"id": "mp-1178288",
"created_at": "2022-09-04T14:41:53.285097Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.648809 0.000000 0.000000\n-0.126601 5.547843 0.000000\n-0.095530 -2.741084 12.665458\nFe O F\n10 16 4\ndirect\n0.490936 0.515453 0.006906 Fe\n0.482252 0.896627 0.593816 Fe\n0.492553 0.686134 0.802192 Fe\n0.513250 0.090409 0.395551 Fe\n0.518720 0.284359 0.195599 Fe\n0.982965 0.406920 0.606764 Fe\n0.995498 0.809674 0.198427 Fe\n0.027798 0.204878 0.797879 Fe\n0.973347 0.616676 0.404392 Fe\n0.015761 0.987708 0.997786 Fe\n0.801072 0.454108 0.744826 O\n0.815523 0.054717 0.133046 O\n0.810041 0.851672 0.331392 O\n0.802439 0.658117 0.542885 O\n0.693168 0.753956 0.941730 O\n0.692214 0.153215 0.534177 O\n0.691547 0.353766 0.337782 O\n0.695755 0.552354 0.138771 O\n0.305545 0.647434 0.662602 O\n0.310706 0.044783 0.260904 O\n0.304689 0.445746 0.871926 O\n0.313844 0.245694 0.060171 O\n0.303110 0.845331 0.453460 O\n0.193268 0.942612 0.860711 O\n0.194820 0.746483 0.067294 O\n0.193300 0.148475 0.659046 O\n0.803876 0.253605 0.938406 F\n0.694144 0.962886 0.742130 F\n0.193182 0.350324 0.459790 F\n0.194675 0.535887 0.259641 F\n",
"nsites": 30,
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"elements": [
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"density": 4.526516144007373,
"density_atomic": 0.09184055299727563,
"volume": 326.6530853847311,
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"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
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"updated_at": "2021-11-28T01:35:27.910000Z",
"spacegroup": 1
},
{
"id": "mp-1039360",
"created_at": "2022-09-04T14:42:03.746295Z",
"structure_string": "Ca3 Mg3\n1.0\n1.820245 6.621014 0.000000\n-1.820245 6.621014 0.000000\n0.000000 2.255285 7.965213\nCa Mg\n3 3\ndirect\n0.979927 0.979927 0.006439 Ca\n0.622218 0.622218 0.273874 Ca\n0.673976 0.673976 0.667111 Ca\n0.338948 0.338948 0.341585 Mg\n0.942551 0.942551 0.607905 Mg\n0.275714 0.275714 0.936420 Mg\n",
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"elements": [
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"density": 1.670551308742001,
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"volume": 191.9913854164996,
"volume_molar": 19.26998579475953,
"formula_full": "Ca3 Mg3",
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{
"id": "mp-1223736",
"created_at": "2022-09-04T14:41:53.286312Z",
"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
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"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
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{
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"structure_string": "Pr2 In3 Cu1\n1.0\n2.415689 -4.184096 0.000000\n2.415689 4.184096 0.000000\n0.000000 0.000000 7.835484\nPr In Cu\n2 3 1\ndirect\n0.666667 0.333333 0.725721 Pr\n0.666667 0.333333 0.263321 Pr\n0.000000 0.000000 0.483362 In\n0.000000 0.000000 0.049398 In\n0.333333 0.666667 0.940449 In\n0.333333 0.666667 0.537750 Cu\n",
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"formula_full": "Pr2 In3 Cu1",
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{
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"created_at": "2022-09-04T14:41:53.315560Z",
"structure_string": "Ce20 Ge4 Bi8\n1.0\n12.149805 0.000000 0.000000\n0.000000 9.610882 0.000000\n0.000000 0.000000 8.080729\nCe Ge Bi\n20 4 8\ndirect\n0.054398 0.553911 0.812677 Ce\n0.554398 0.946089 0.687323 Ce\n0.945602 0.053911 0.187323 Ce\n0.445602 0.446089 0.312677 Ce\n0.945602 0.446089 0.187323 Ce\n0.445602 0.053911 0.312677 Ce\n0.054398 0.946089 0.812677 Ce\n0.554398 0.553911 0.687323 Ce\n0.003889 0.750000 0.483584 Ce\n0.503889 0.750000 0.016416 Ce\n0.996111 0.250000 0.516416 Ce\n0.496111 0.250000 0.983584 Ce\n0.218167 0.750000 0.165953 Ce\n0.718167 0.750000 0.334047 Ce\n0.781833 0.250000 0.834047 Ce\n0.281833 0.250000 0.665953 Ce\n0.286672 0.750000 0.651567 Ce\n0.786672 0.750000 0.848433 Ce\n0.713328 0.250000 0.348433 Ce\n0.213328 0.250000 0.151567 Ce\n0.468145 0.750000 0.399669 Ge\n0.968145 0.750000 0.100331 Ge\n0.531855 0.250000 0.600331 Ge\n0.031855 0.250000 0.899669 Ge\n0.322433 0.505912 0.930936 Bi\n0.822433 0.994088 0.569064 Bi\n0.677567 0.005912 0.069064 Bi\n0.177567 0.494088 0.430936 Bi\n0.677567 0.494088 0.069064 Bi\n0.177567 0.005912 0.430936 Bi\n0.322433 0.994088 0.930936 Bi\n0.822433 0.505912 0.569064 Bi\n",
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{
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