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{
"id": "mp-759203",
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"structure_string": "Mn8 O8 F8\n1.0\n3.075118 0.000000 0.000000\n0.000000 4.797372 0.000000\n0.000000 1.825163 18.889053\nMn O F\n8 8 8\ndirect\n0.000000 0.090657 0.876499 Mn\n0.000000 0.909343 0.123501 Mn\n0.000000 0.977460 0.375806 Mn\n0.000000 0.022540 0.624194 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.447799 0.250753 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.552201 0.749247 Mn\n0.500000 0.756641 0.077033 O\n0.000000 0.686505 0.450900 O\n0.000000 0.638042 0.201652 O\n0.000000 0.731943 0.699454 O\n0.000000 0.268057 0.300546 O\n0.000000 0.313495 0.549100 O\n0.000000 0.361958 0.798348 O\n0.500000 0.243359 0.922967 O\n0.500000 0.786659 0.327564 F\n0.500000 0.827636 0.577509 F\n0.500000 0.876971 0.831899 F\n0.000000 0.739087 0.950493 F\n0.000000 0.260913 0.049507 F\n0.500000 0.123029 0.168101 F\n0.500000 0.172364 0.422491 F\n0.500000 0.213341 0.672436 F\n",
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{
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"structure_string": "Sr1 Mg30 Al1 O32\n1.0\n8.639804 0.000000 0.000000\n0.000000 8.639804 0.000000\n0.000000 0.000000 8.586937\nSr Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256817 0.000000 0.246430 Mg\n0.256817 0.000000 0.753570 Mg\n0.743183 0.000000 0.246430 Mg\n0.743183 0.000000 0.753570 Mg\n0.250951 0.500000 0.250272 Mg\n0.250951 0.500000 0.749728 Mg\n0.749049 0.500000 0.250272 Mg\n0.749049 0.500000 0.749728 Mg\n0.000000 0.256817 0.246430 Mg\n0.000000 0.256817 0.753570 Mg\n0.500000 0.250951 0.250272 Mg\n0.500000 0.250951 0.749728 Mg\n0.000000 0.743183 0.246430 Mg\n0.000000 0.743183 0.753570 Mg\n0.500000 0.749049 0.250272 Mg\n0.500000 0.749049 0.749728 Mg\n0.251158 0.251158 0.000000 Mg\n0.255524 0.255524 0.500000 Mg\n0.748842 0.251158 0.000000 Mg\n0.744476 0.255524 0.500000 Mg\n0.251158 0.748842 0.000000 Mg\n0.255524 0.744476 0.500000 Mg\n0.748842 0.748842 0.000000 Mg\n0.744476 0.744476 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.238494 0.000000 O\n0.000000 0.269417 0.500000 O\n0.500000 0.248412 0.000000 O\n0.500000 0.252911 0.500000 O\n0.000000 0.761506 0.000000 O\n0.000000 0.730583 0.500000 O\n0.500000 0.751588 0.000000 O\n0.500000 0.747089 0.500000 O\n0.248944 0.248944 0.250121 O\n0.248944 0.248944 0.749880 O\n0.751056 0.248944 0.250121 O\n0.751056 0.248944 0.749880 O\n0.248944 0.751056 0.250121 O\n0.248944 0.751056 0.749880 O\n0.751056 0.751056 0.250121 O\n0.751056 0.751056 0.749880 O\n0.000000 0.000000 0.219098 O\n0.000000 0.000000 0.780902 O\n0.500000 0.000000 0.244325 O\n0.500000 0.000000 0.755675 O\n0.000000 0.500000 0.244325 O\n0.000000 0.500000 0.755675 O\n0.500000 0.500000 0.248784 O\n0.500000 0.500000 0.751216 O\n0.238494 0.000000 0.000000 O\n0.269417 0.000000 0.500000 O\n0.761506 0.000000 0.000000 O\n0.730583 0.000000 0.500000 O\n0.248412 0.500000 0.000000 O\n0.252911 0.500000 0.500000 O\n0.751588 0.500000 0.000000 O\n0.747089 0.500000 0.500000 O\n",
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"elements": [
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"formula_full": "Sr1 Mg30 Al1 O32",
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"spacegroup": 123
},
{
"id": "mp-1208046",
"created_at": "2022-09-04T14:47:39.121586Z",
"structure_string": "Tm20 Bi12\n1.0\n8.163190 0.000000 0.000000\n0.000000 9.436734 0.000000\n0.000000 0.000000 11.908230\nTm Bi\n20 12\ndirect\n0.026529 0.250000 0.511091 Tm\n0.973471 0.750000 0.488909 Tm\n0.473471 0.750000 0.011091 Tm\n0.526529 0.250000 0.988909 Tm\n0.355541 0.250000 0.283222 Tm\n0.644459 0.750000 0.716778 Tm\n0.144459 0.750000 0.783222 Tm\n0.855541 0.250000 0.216778 Tm\n0.188041 0.250000 0.781154 Tm\n0.811959 0.750000 0.218846 Tm\n0.311959 0.750000 0.281154 Tm\n0.688041 0.250000 0.718846 Tm\n0.193949 0.065855 0.060529 Tm\n0.806051 0.934145 0.939471 Tm\n0.306051 0.934145 0.560529 Tm\n0.806051 0.565855 0.939471 Tm\n0.693949 0.065855 0.439471 Tm\n0.193949 0.434145 0.060529 Tm\n0.693949 0.434145 0.439471 Tm\n0.306051 0.565855 0.560529 Tm\n0.408305 0.250000 0.542440 Bi\n0.591695 0.750000 0.457560 Bi\n0.091695 0.750000 0.042440 Bi\n0.908305 0.250000 0.957560 Bi\n0.066813 0.003491 0.325969 Bi\n0.933187 0.996509 0.674031 Bi\n0.433187 0.996509 0.825969 Bi\n0.933187 0.503491 0.674031 Bi\n0.566813 0.003491 0.174031 Bi\n0.066813 0.496509 0.325969 Bi\n0.566813 0.496509 0.174031 Bi\n0.433187 0.503491 0.825969 Bi\n",
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"formula_full": "Tm20 Bi12",
"formula_reduced": "Tm5Bi3",
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"spacegroup": 62
},
{
"id": "mp-555184",
"created_at": "2022-09-04T14:47:39.394975Z",
"structure_string": "Sm2 Ti2 Cl2 O6\n1.0\n1.987230 4.923832 0.000000\n-1.987230 4.923832 0.000000\n0.000000 2.914292 9.735330\nSm Ti Cl O\n2 2 2 6\ndirect\n0.220159 0.220159 0.794283 Sm\n0.779841 0.779841 0.205717 Sm\n0.620344 0.620344 0.566215 Ti\n0.379656 0.379656 0.433785 Ti\n0.886543 0.886543 0.904512 Cl\n0.113457 0.113457 0.095488 Cl\n0.167728 0.167728 0.561440 O\n0.648812 0.648812 0.741159 O\n0.832272 0.832272 0.438560 O\n0.423438 0.423438 0.621340 O\n0.351188 0.351188 0.258841 O\n0.576562 0.576562 0.378660 O\n",
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"elements": [
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"formula_full": "Sm2 Ti2 Cl2 O6",
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{
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"created_at": "2022-09-04T14:47:38.840645Z",
"structure_string": "U4 Be51 B1\n1.0\n11.894008 -3.584892 0.000000\n11.894008 3.584892 0.000000\n10.813511 0.000000 6.114480\nU Be B\n4 51 1\ndirect\n0.625247 0.625247 0.625247 U\n0.124692 0.124692 0.124692 U\n0.374753 0.374753 0.374753 U\n0.875308 0.875308 0.875308 U\n0.083233 0.857323 0.202454 Be\n0.585557 0.354247 0.705875 Be\n0.916767 0.142677 0.797546 Be\n0.414443 0.645753 0.294125 Be\n0.743764 0.970593 0.315221 Be\n0.238760 0.469635 0.821934 Be\n0.256236 0.029407 0.684779 Be\n0.761240 0.530365 0.178066 Be\n0.457240 0.104161 0.334754 Be\n0.955962 0.603699 0.835761 Be\n0.542760 0.895839 0.665246 Be\n0.044038 0.396301 0.164239 Be\n0.427450 0.780122 0.012030 Be\n0.928652 0.280444 0.510816 Be\n0.572550 0.219878 0.987970 Be\n0.071348 0.719556 0.489184 Be\n0.797546 0.916767 0.142677 Be\n0.294125 0.414443 0.645753 Be\n0.202454 0.083233 0.857323 Be\n0.705875 0.585557 0.354247 Be\n0.684779 0.256236 0.029407 Be\n0.178066 0.761240 0.530365 Be\n0.315221 0.743764 0.970593 Be\n0.821934 0.238760 0.469635 Be\n0.665246 0.542760 0.895839 Be\n0.164239 0.044038 0.396301 Be\n0.334754 0.457240 0.104161 Be\n0.835761 0.955962 0.603699 Be\n0.987970 0.572550 0.219878 Be\n0.489184 0.071348 0.719556 Be\n0.012030 0.427450 0.780122 Be\n0.510816 0.928652 0.280444 Be\n0.970593 0.315221 0.743764 Be\n0.469635 0.821934 0.238760 Be\n0.029407 0.684779 0.256236 Be\n0.530365 0.178066 0.761240 Be\n0.857323 0.202454 0.083233 Be\n0.354247 0.705875 0.585557 Be\n0.142677 0.797546 0.916767 Be\n0.645753 0.294125 0.414443 Be\n0.780122 0.012030 0.427450 Be\n0.280444 0.510816 0.928652 Be\n0.219878 0.987970 0.572550 Be\n0.719556 0.489184 0.071348 Be\n0.104161 0.334754 0.457240 Be\n0.603699 0.835761 0.955962 Be\n0.895839 0.665246 0.542760 Be\n0.396301 0.164239 0.044038 Be\n0.500000 0.500000 0.500000 Be\n0.749798 0.749798 0.749798 Be\n0.250202 0.250202 0.250202 Be\n0.000000 0.000000 0.000000 B\n",
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{
"id": "mp-1076527",
"created_at": "2022-09-04T14:47:38.858208Z",
"structure_string": "Mg4 Cu4 O10\n1.0\n-2.586973 2.624608 6.902506\n2.586973 -2.624608 6.902506\n2.586973 2.624608 -6.902506\nMg Cu O\n4 4 10\ndirect\n0.413382 0.879715 0.530636 Mg\n0.650921 0.120285 0.533667 Mg\n0.913382 0.382746 0.533667 Mg\n0.150921 0.617254 0.530636 Mg\n0.980284 0.000000 0.980284 Cu\n0.480284 0.500000 0.980284 Cu\n0.805191 0.776368 0.081559 Cu\n0.305191 0.223632 0.028823 Cu\n0.780768 0.777832 0.473220 O\n0.695388 0.222168 0.002936 O\n0.280768 0.807548 0.002936 O\n0.195388 0.192452 0.473220 O\n0.787538 0.739532 0.797777 O\n0.058245 0.260468 0.048006 O\n0.287538 0.489761 0.048006 O\n0.558245 0.510239 0.797777 O\n0.164282 0.866717 0.531000 O\n0.664282 0.133283 0.297565 O\n",
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"formula_full": "Mg4 Cu4 O10",
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{
"id": "mp-25848",
"created_at": "2022-09-04T14:47:39.060166Z",
"structure_string": "Li2 Ni4 P6 O24\n1.0\n6.282907 6.065393 0.000000\n-6.282907 6.065393 0.000000\n0.000000 2.619022 5.954732\nLi Ni P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.619821 0.941220 0.635215 Ni\n0.058780 0.380179 0.864785 Ni\n0.380179 0.058780 0.364785 Ni\n0.941220 0.619821 0.135215 Ni\n0.711249 0.288751 0.250000 P\n0.288751 0.711249 0.750000 P\n0.349597 0.142797 0.853242 P\n0.142797 0.349597 0.353242 P\n0.650403 0.857203 0.146758 P\n0.857203 0.650403 0.646758 P\n0.360393 0.027503 0.077260 O\n0.267813 0.542243 0.721182 O\n0.180934 0.175563 0.384675 O\n0.732187 0.457757 0.278818 O\n0.689324 0.552185 0.716034 O\n0.447815 0.310676 0.783966 O\n0.163987 0.741307 0.952923 O\n0.457757 0.732187 0.778818 O\n0.588195 0.938144 0.331528 O\n0.741307 0.163987 0.452923 O\n0.552185 0.689324 0.216034 O\n0.310676 0.447815 0.283966 O\n0.836013 0.258693 0.047077 O\n0.972497 0.639607 0.422740 O\n0.542243 0.267813 0.221182 O\n0.639607 0.972497 0.922740 O\n0.824437 0.819066 0.115325 O\n0.061856 0.411805 0.168472 O\n0.027503 0.360393 0.577260 O\n0.258693 0.836013 0.547077 O\n0.175563 0.180934 0.884675 O\n0.938144 0.588195 0.831528 O\n0.411805 0.061856 0.668472 O\n0.819066 0.824437 0.615325 O\n",
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{
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"structure_string": "Pu3 Sc1\n1.0\n-2.289345 2.289345 4.396378\n2.289345 -2.289345 4.396378\n2.289345 2.289345 -4.396378\nPu Sc\n3 1\ndirect\n0.750000 0.250000 0.499999 Pu\n0.250000 0.750000 0.499999 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Sc\n",
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{
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"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
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"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
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"spacegroup": 11
},
{
"id": "mp-1111195",
"created_at": "2022-09-04T14:47:39.332328Z",
"structure_string": "K2 Tl1 Sb1 Br6\n1.0\n0.000000 5.933938 5.933938\n5.933938 0.000000 5.933938\n5.933938 5.933938 0.000000\nK Tl Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.763195 0.236805 0.236805 Br\n0.236805 0.236805 0.763195 Br\n0.236805 0.763195 0.763195 Br\n0.236805 0.763195 0.236805 Br\n0.763195 0.236805 0.763195 Br\n0.763195 0.763195 0.236805 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-K-Sb-Tl",
"density": 3.511772279127758,
"density_atomic": 0.023929905927682498,
"volume": 417.8871421484294,
"volume_molar": 25.165751918119707,
"formula_full": "K2 Tl1 Sb1 Br6",
"formula_reduced": "K2TlSbBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:19.648000Z",
"spacegroup": 225
},
{
"id": "mp-768453",
"created_at": "2022-09-04T14:47:39.340613Z",
"structure_string": "Lu4 S6 O24\n1.0\n8.219398 -4.541646 0.000000\n8.219398 4.541646 0.000000\n5.709901 0.000000 7.455339\nLu S O\n4 6 24\ndirect\n0.644027 0.644027 0.644027 Lu\n0.144027 0.144027 0.144027 Lu\n0.855973 0.855973 0.855973 Lu\n0.355973 0.355973 0.355973 Lu\n0.250000 0.537447 0.962553 S\n0.462553 0.037447 0.750000 S\n0.037447 0.750000 0.462553 S\n0.962553 0.250000 0.537447 S\n0.537447 0.962553 0.250000 S\n0.750000 0.462553 0.037447 S\n0.009335 0.773043 0.621055 O\n0.773043 0.621055 0.009335 O\n0.409605 0.563916 0.800904 O\n0.273043 0.509335 0.121055 O\n0.621055 0.009335 0.773043 O\n0.490665 0.878945 0.726957 O\n0.199096 0.590395 0.436084 O\n0.090395 0.699096 0.936084 O\n0.300904 0.063916 0.909605 O\n0.436084 0.199096 0.590395 O\n0.063916 0.909605 0.300904 O\n0.878945 0.726957 0.490665 O\n0.121055 0.273043 0.509335 O\n0.936084 0.090395 0.699096 O\n0.563916 0.800904 0.409605 O\n0.699096 0.936084 0.090395 O\n0.909605 0.300904 0.063916 O\n0.800904 0.409605 0.563916 O\n0.509335 0.121055 0.273043 O\n0.378945 0.990665 0.226957 O\n0.726957 0.490665 0.878945 O\n0.590395 0.436084 0.199096 O\n0.226957 0.378945 0.990665 O\n0.990665 0.226957 0.378945 O\n",
"nsites": 34,
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"elements": [
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"S",
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],
"chemical_system": "Lu-O-S",
"density": 3.807430571582813,
"density_atomic": 0.06108410782184306,
"volume": 556.6095865583216,
"volume_molar": 9.858768466528284,
"formula_full": "Lu4 S6 O24",
"formula_reduced": "Lu2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -252.85429126,
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"updated_at": "2021-11-28T01:38:15.207000Z",
"spacegroup": 167
},
{
"id": "mp-1218929",
"created_at": "2022-09-04T14:47:39.014948Z",
"structure_string": "Sr10 Fe5 Mo4 W1 O30\n1.0\n5.664180 0.000000 0.000000\n-0.004549 8.052994 0.000000\n-2.509461 -4.025700 14.160397\nSr Fe Mo W O\n10 5 4 1 30\ndirect\n0.098134 0.346780 0.203044 Sr\n0.697659 0.950280 0.399519 Sr\n0.298186 0.550318 0.599345 Sr\n0.898552 0.144055 0.796096 Sr\n0.499115 0.757139 0.999649 Sr\n0.500885 0.242861 0.000351 Sr\n0.101448 0.855945 0.203904 Sr\n0.701814 0.449682 0.400655 Sr\n0.302341 0.049720 0.600481 Sr\n0.901866 0.653220 0.796956 Sr\n0.000000 0.000000 0.000000 Fe\n0.603695 0.600458 0.200999 Fe\n0.199989 0.200176 0.400416 Fe\n0.800011 0.799824 0.599584 Fe\n0.396305 0.399542 0.799001 Fe\n0.598136 0.099484 0.200057 Mo\n0.201225 0.699847 0.399968 Mo\n0.798775 0.300153 0.600032 Mo\n0.401864 0.900516 0.799943 Mo\n0.000000 0.500000 0.000000 W\n0.301653 0.050919 0.101632 O\n0.897971 0.649562 0.299890 O\n0.498172 0.250477 0.500986 O\n0.097978 0.849037 0.697903 O\n0.710220 0.451190 0.902551 O\n0.289780 0.548810 0.097449 O\n0.902022 0.150963 0.302097 O\n0.501828 0.749523 0.499014 O\n0.102029 0.350438 0.700110 O\n0.698347 0.949081 0.898368 O\n0.570736 0.853134 0.211701 O\n0.178623 0.454863 0.410889 O\n0.777365 0.055023 0.610465 O\n0.383545 0.653546 0.811281 O\n0.976669 0.268598 0.012004 O\n0.616455 0.346454 0.188719 O\n0.222635 0.944977 0.389535 O\n0.821377 0.545137 0.589111 O\n0.429264 0.146866 0.788299 O\n0.023331 0.731402 0.987996 O\n0.199574 0.421426 0.902709 O\n0.791796 0.026267 0.106509 O\n0.391960 0.622990 0.301875 O\n0.996301 0.225174 0.503998 O\n0.593894 0.824621 0.700297 O\n0.406106 0.175379 0.299703 O\n0.003699 0.774826 0.496002 O\n0.608040 0.377010 0.698125 O\n0.208204 0.973733 0.893491 O\n0.800426 0.578574 0.097291 O\n",
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],
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"formula_full": "Sr10 Fe5 Mo4 W1 O30",
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}
]
}