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{
"id": "mp-776124",
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"structure_string": "Fe3 Cu2 Te1 P6 O24\n1.0\n7.507622 -4.332278 0.000000\n7.507622 4.332278 0.000000\n5.007678 0.000000 7.075039\nFe Cu Te P O\n3 2 1 6 24\ndirect\n0.144600 0.144600 0.144600 Fe\n0.355478 0.355478 0.355478 Fe\n0.642905 0.642905 0.642905 Fe\n0.009318 0.009318 0.009318 Cu\n0.500127 0.500127 0.500127 Cu\n0.857016 0.857016 0.857016 Te\n0.252918 0.955204 0.536869 P\n0.536869 0.252918 0.955204 P\n0.955204 0.536869 0.252918 P\n0.045175 0.453733 0.744865 P\n0.453733 0.744865 0.045175 P\n0.744865 0.045175 0.453733 P\n0.115746 0.511630 0.299377 O\n0.299377 0.115746 0.511630 O\n0.056925 0.268563 0.914199 O\n0.511630 0.299377 0.115746 O\n0.014149 0.619519 0.803944 O\n0.236537 0.445773 0.583347 O\n0.268563 0.914199 0.056925 O\n0.445773 0.583347 0.236537 O\n0.185639 0.993921 0.386114 O\n0.583347 0.236537 0.445773 O\n0.079096 0.941344 0.738976 O\n0.386114 0.185639 0.993921 O\n0.619519 0.803944 0.014149 O\n0.914199 0.056925 0.268563 O\n0.409056 0.760324 0.563447 O\n0.803944 0.014149 0.619519 O\n0.563447 0.409056 0.760324 O\n0.738976 0.079096 0.941344 O\n0.760324 0.563447 0.409056 O\n0.993921 0.386114 0.185639 O\n0.502464 0.688661 0.883044 O\n0.941344 0.738976 0.079096 O\n0.688661 0.883044 0.502464 O\n0.883044 0.502464 0.688661 O\n",
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"spacegroup": 146
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{
"id": "mp-1224852",
"created_at": "2022-09-04T14:39:13.597371Z",
"structure_string": "Fe3 P3 Rh3\n1.0\n3.050460 -5.283552 0.000000\n3.050460 5.283552 0.000000\n0.000000 0.000000 3.609444\nFe P Rh\n3 3 3\ndirect\n0.389674 0.389674 0.500000 Fe\n0.610326 0.000000 0.500000 Fe\n0.000000 0.610326 0.500000 Fe\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n0.731339 0.731339 0.000000 Rh\n0.268661 0.000000 0.000000 Rh\n0.000000 0.268661 0.000000 Rh\n",
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"formula_full": "Fe3 P3 Rh3",
"formula_reduced": "FePRh",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "mp-1644852",
"created_at": "2022-09-04T14:39:20.528462Z",
"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.554739 4.444038 -0.432472\n-5.078015 -0.030896 0.214479\n1.708044 2.956676 19.548388\nLi Co Sn O\n8 10 2 24\ndirect\n0.208134 0.336634 0.370411 Li\n0.715929 0.345333 0.869651 Li\n0.632432 0.338972 0.129866 Li\n0.128685 0.338108 0.630053 Li\n0.871392 0.664654 0.370541 Li\n0.371269 0.661318 0.870934 Li\n0.294247 0.667378 0.128801 Li\n0.788058 0.661131 0.629798 Li\n0.748655 0.997664 0.750098 Co\n0.584985 0.666871 0.249622 Co\n0.083285 0.666535 0.750041 Co\n0.918349 0.333127 0.249684 Co\n0.416512 0.333220 0.750063 Co\n0.250151 0.999998 0.250067 Co\n0.831212 0.666735 0.500117 Co\n0.332757 0.665155 0.999920 Co\n0.667881 0.334861 0.999662 Co\n0.164842 0.333523 0.500202 Co\n0.995843 0.997487 0.000148 Sn\n0.503167 0.000407 0.500039 Sn\n0.912413 0.000188 0.298120 O\n0.408564 0.996049 0.797771 O\n0.589571 0.000028 0.201854 O\n0.086941 0.995369 0.702455 O\n0.331301 0.989027 0.053303 O\n0.825562 0.998921 0.557617 O\n0.170437 0.002042 0.445172 O\n0.661880 0.992677 0.943998 O\n0.637270 0.649644 0.057981 O\n0.137558 0.649881 0.556202 O\n0.519727 0.655073 0.442588 O\n0.008720 0.650387 0.942682 O\n0.990597 0.350908 0.056389 O\n0.486204 0.348787 0.556718 O\n0.863849 0.346098 0.442649 O\n0.358559 0.357499 0.945069 O\n0.298787 0.334425 0.198012 O\n0.780392 0.359930 0.699413 O\n0.963894 0.664606 0.198102 O\n0.417152 0.643847 0.699543 O\n0.536252 0.336502 0.301651 O\n0.079991 0.360630 0.800826 O\n0.200187 0.663849 0.301715 O\n0.726409 0.644523 0.800454 O\n",
"nsites": 44,
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],
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"density_atomic": 0.09863664885104131,
"volume": 446.08165942912086,
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"formula_full": "Li8 Co10 Sn2 O24",
"formula_reduced": "Li4Co5SnO12",
"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "mp-756840",
"created_at": "2022-09-04T14:39:19.686354Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.225432100609498,
"density_atomic": 0.09347197898359474,
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"formula_full": "Li4 Co4 B4 O12",
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"updated_at": "2021-11-28T01:34:25.017000Z",
"spacegroup": 2
},
{
"id": "mp-1228235",
"created_at": "2022-09-04T14:39:20.267783Z",
"structure_string": "Ba4 Dy2 Cu6 Ni1 O15\n1.0\n1.944657 -25.369540 0.000000\n1.944657 25.369540 0.000000\n0.000000 0.000000 3.915897\nBa Dy Cu Ni O\n4 2 6 1 15\ndirect\n0.311584 0.688416 0.500000 Ba\n0.688187 0.311813 0.500000 Ba\n0.458174 0.541826 0.500000 Ba\n0.541914 0.458086 0.500000 Ba\n0.384671 0.615329 0.500000 Dy\n0.614629 0.385371 0.500000 Dy\n0.000309 0.999691 0.000000 Cu\n0.770444 0.229556 0.000000 Cu\n0.229616 0.770384 0.000000 Cu\n0.851235 0.148765 0.000000 Cu\n0.148918 0.851082 0.000000 Cu\n0.918248 0.081752 0.000000 Cu\n0.079492 0.920508 0.000000 Ni\n0.356811 0.643189 0.000000 O\n0.643414 0.356586 0.000000 O\n0.912321 0.087679 0.500000 O\n0.087845 0.912155 0.500000 O\n0.855963 0.144037 0.500000 O\n0.144266 0.855734 0.500000 O\n0.806723 0.193277 0.000000 O\n0.193361 0.806639 0.000000 O\n0.963257 0.036743 0.000000 O\n0.038205 0.961795 0.000000 O\n0.412723 0.587277 0.000000 O\n0.587453 0.412547 0.000000 O\n0.267041 0.732959 0.000000 O\n0.732953 0.267047 0.000000 O\n0.000243 0.999757 0.500000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.679719956043084,
"density_atomic": 0.07246714834735533,
"volume": 386.3819763651822,
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"formula_full": "Ba4 Dy2 Cu6 Ni1 O15",
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{
"id": "mp-758385",
"created_at": "2022-09-04T14:39:17.280154Z",
"structure_string": "Li4 P4 W4 O20\n1.0\n2.728825 7.028209 0.000000\n-2.728825 7.028209 0.000000\n0.000000 4.289261 9.981922\nLi P W O\n4 4 4 20\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.881110 0.869068 0.689031 P\n0.118890 0.130932 0.310969 P\n0.869068 0.881110 0.189031 P\n0.130932 0.118890 0.810969 P\n0.505985 0.494015 0.750000 W\n0.000000 0.500000 0.500000 W\n0.494015 0.505985 0.250000 W\n0.500000 0.000000 0.000000 W\n0.206204 0.188614 0.660594 O\n0.828158 0.802079 0.595987 O\n0.342129 0.408630 0.423422 O\n0.183240 0.705165 0.657287 O\n0.705802 0.172302 0.655211 O\n0.657871 0.591370 0.576578 O\n0.793796 0.811386 0.339406 O\n0.171842 0.197921 0.404013 O\n0.172302 0.705802 0.155211 O\n0.294198 0.827698 0.344789 O\n0.705165 0.183240 0.157287 O\n0.816760 0.294835 0.342713 O\n0.188614 0.206204 0.160594 O\n0.802079 0.828158 0.095987 O\n0.294835 0.816760 0.842713 O\n0.827698 0.294198 0.844789 O\n0.591370 0.657871 0.076578 O\n0.408630 0.342129 0.923422 O\n0.197921 0.171842 0.904013 O\n0.811386 0.793796 0.839406 O\n",
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"formula_full": "Li4 P4 W4 O20",
"formula_reduced": "LiPWO5",
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{
"id": "mp-777063",
"created_at": "2022-09-04T14:39:13.180137Z",
"structure_string": "Li10 Mn3 Cr3 Fe2 O16\n1.0\n5.966452 0.000000 0.000000\n-2.958089 5.284072 0.000000\n-0.104303 -0.317844 9.957484\nLi Mn Cr Fe O\n10 3 3 2 16\ndirect\n0.678289 0.325125 0.722034 Li\n0.821793 0.603301 0.936853 Li\n0.807530 0.199150 0.947310 Li\n0.394095 0.202327 0.939797 Li\n0.610866 0.822668 0.430728 Li\n0.307363 0.654339 0.220949 Li\n0.205361 0.403065 0.447255 Li\n0.988559 0.984688 0.017485 Li\n0.002464 0.005009 0.516822 Li\n0.191341 0.804050 0.439350 Li\n0.322309 0.164366 0.216747 Mn\n0.177547 0.337572 0.716420 Mn\n0.178698 0.830120 0.714323 Mn\n0.816291 0.658962 0.213760 Cr\n0.676279 0.832661 0.714551 Cr\n0.817790 0.162705 0.214513 Cr\n0.665352 0.345577 0.472107 Fe\n0.339315 0.668096 0.973170 Fe\n0.847587 0.160500 0.609072 O\n0.973279 0.489319 0.332886 O\n0.862820 0.688160 0.599204 O\n0.495543 0.024373 0.328001 O\n0.676238 0.338160 0.092134 O\n0.493518 0.492989 0.324525 O\n0.668513 0.835713 0.098151 O\n0.333634 0.199799 0.588649 O\n0.504063 0.508691 0.826094 O\n0.957351 0.982670 0.331719 O\n0.006213 0.967992 0.831148 O\n0.146973 0.303539 0.103345 O\n0.352511 0.700275 0.592071 O\n0.497061 0.983643 0.829866 O\n0.025295 0.482447 0.838035 O\n0.149583 0.832434 0.106142 O\n",
"nsites": 34,
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"formula_full": "Li10 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li10Mn3Cr3(FeO8)2",
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{
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"structure_string": "U8 Pb4 S20\n1.0\n7.453626 0.000000 0.000000\n0.000000 8.246950 0.000000\n0.000000 0.038187 11.692076\nU Pb S\n8 4 20\ndirect\n0.019568 0.498111 0.317752 U\n0.519568 0.501889 0.182248 U\n0.980432 0.501889 0.682248 U\n0.480432 0.498111 0.817752 U\n0.075462 0.743531 0.007288 U\n0.575462 0.256469 0.492712 U\n0.924538 0.256469 0.992712 U\n0.424538 0.743531 0.507288 U\n0.013845 0.990706 0.323412 Pb\n0.513845 0.009294 0.176588 Pb\n0.986155 0.009294 0.676588 Pb\n0.486155 0.990706 0.823412 Pb\n0.163491 0.452758 0.097708 S\n0.663491 0.547242 0.402292 S\n0.836509 0.547242 0.902292 S\n0.336509 0.452758 0.597708 S\n0.453400 0.715908 0.001229 S\n0.953400 0.284092 0.498771 S\n0.546600 0.284092 0.998771 S\n0.046600 0.715908 0.501229 S\n0.336227 0.280721 0.315632 S\n0.836227 0.719279 0.184368 S\n0.663773 0.719279 0.684368 S\n0.163773 0.280721 0.815632 S\n0.659687 0.961774 0.413853 S\n0.159687 0.038226 0.086147 S\n0.340313 0.038226 0.586147 S\n0.840313 0.961774 0.913853 S\n0.304719 0.728874 0.282770 S\n0.804719 0.271126 0.217230 S\n0.695281 0.271126 0.717230 S\n0.195281 0.728874 0.782770 S\n",
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"formula_full": "U8 Pb4 S20",
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{
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{
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{
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"structure_string": "Na4 Fe12 Si12 O40\n1.0\n-9.052032 0.000000 0.000000\n4.008014 8.965825 0.000000\n-1.177348 -4.293910 -9.467031\nNa Fe Si O\n4 12 12 40\ndirect\n0.388242 0.634102 0.422337 Na\n0.369449 0.613034 0.951757 Na\n0.611758 0.365898 0.577663 Na\n0.630551 0.386966 0.048243 Na\n0.848199 0.180732 0.948512 Fe\n0.181002 0.852269 0.532508 Fe\n0.151801 0.819268 0.051488 Fe\n0.735974 0.262762 0.256570 Fe\n0.818998 0.147731 0.467492 Fe\n0.058357 0.934485 0.841104 Fe\n0.066475 0.941545 0.346340 Fe\n0.933525 0.058455 0.653660 Fe\n0.500000 0.000000 0.000000 Fe\n0.264026 0.737238 0.743430 Fe\n0.000000 0.500000 0.500000 Fe\n0.941643 0.065515 0.158896 Fe\n0.551205 0.053512 0.703309 Si\n0.776951 0.662995 0.938236 Si\n0.448795 0.946488 0.296691 Si\n0.657774 0.767189 0.751042 Si\n0.328806 0.234005 0.758072 Si\n0.953634 0.443730 0.794923 Si\n0.342226 0.232811 0.248958 Si\n0.760091 0.662608 0.452261 Si\n0.239909 0.337392 0.547739 Si\n0.223049 0.337005 0.061764 Si\n0.046366 0.556270 0.205077 Si\n0.671194 0.765995 0.241928 Si\n0.723243 0.068375 0.081748 O\n0.627024 0.679005 0.576393 O\n0.372976 0.320995 0.423607 O\n0.176051 0.067594 0.208078 O\n0.063069 0.167316 0.014059 O\n0.333449 0.361256 0.690127 O\n0.870321 0.398812 0.147296 O\n0.074391 0.170265 0.507509 O\n0.604064 0.124832 0.364169 O\n0.835414 0.931510 0.285722 O\n0.112288 0.604122 0.365705 O\n0.070573 0.724702 0.657965 O\n0.957962 0.287681 0.812398 O\n0.823949 0.932406 0.791922 O\n0.396228 0.882687 0.128280 O\n0.929427 0.275298 0.342035 O\n0.276757 0.931625 0.918252 O\n0.320643 0.367019 0.201247 O\n0.508723 0.803090 0.294737 O\n0.814895 0.501370 0.899893 O\n0.887712 0.395878 0.634295 O\n0.936931 0.832684 0.985941 O\n0.297738 0.951067 0.396745 O\n0.042038 0.712319 0.187602 O\n0.649869 0.661054 0.066877 O\n0.603772 0.117313 0.871720 O\n0.350131 0.338946 0.933123 O\n0.492203 0.783340 0.825300 O\n0.781625 0.495530 0.429017 O\n0.925609 0.829735 0.492491 O\n0.666551 0.638744 0.309873 O\n0.395936 0.875168 0.635831 O\n0.507797 0.216660 0.174700 O\n0.164586 0.068490 0.714278 O\n0.702262 0.048933 0.603255 O\n0.185105 0.498630 0.100107 O\n0.491277 0.196910 0.705263 O\n0.218375 0.504470 0.570983 O\n0.129679 0.601188 0.852704 O\n0.679357 0.632981 0.798753 O\n",
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{
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"structure_string": "Sr4 Ca2 Fe4 Bi4 O18\n1.0\n5.335754 0.000000 0.000000\n0.000000 0.000000 5.592539\n-2.667877 -16.307143 0.000000\nSr Ca Fe Bi O\n4 2 4 4 18\ndirect\n0.368001 0.242634 0.736002 Sr\n0.631999 0.757366 0.263998 Sr\n0.131999 0.242634 0.263998 Sr\n0.868001 0.757366 0.736002 Sr\n0.750000 0.781273 0.500000 Ca\n0.250000 0.218727 0.500000 Ca\n0.809295 0.255596 0.618590 Fe\n0.190705 0.744404 0.381410 Fe\n0.690705 0.255596 0.381410 Fe\n0.309295 0.744404 0.618590 Fe\n0.954745 0.271140 0.909491 Bi\n0.045255 0.728860 0.090509 Bi\n0.545255 0.271140 0.090509 Bi\n0.454745 0.728860 0.909491 Bi\n0.064323 0.000000 0.628645 O\n0.935677 0.000000 0.371355 O\n0.435677 0.000000 0.371355 O\n0.564323 0.000000 0.628645 O\n0.891691 0.223056 0.783381 O\n0.108309 0.776944 0.216619 O\n0.608309 0.223056 0.216619 O\n0.391691 0.776944 0.783381 O\n0.069288 0.500000 0.638575 O\n0.930712 0.500000 0.361425 O\n0.430712 0.500000 0.361425 O\n0.569288 0.500000 0.638575 O\n0.750000 0.251082 0.500000 O\n0.250000 0.748918 0.500000 O\n0.953652 0.653351 0.907305 O\n0.046348 0.346649 0.092695 O\n0.546348 0.653351 0.092695 O\n0.453652 0.346649 0.907305 O\n",
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}
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}