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{
"id": "jvasp-47621",
"created_at": "2022-09-04T14:38:05.892777Z",
"updated_at": "2022-09-04T14:38:05.892800Z",
"structure_string": "Li7 Fe3 Si2 O12\n1.0\n-4.175036 -2.410458 0.000049\n-4.175052 2.410486 0.000025\n1.391758 0.803532 -9.430681\nLi Fe Si O\n7 3 2 12\ndirect\n0.659595 0.666667 0.002044 Li\n0.825033 0.341003 0.498006 Li\n0.416667 0.666667 0.250000 Li\n0.333964 0.341004 0.001993 Li\n0.173737 0.666667 0.497955 Li\n0.499369 0.992330 0.498006 Li\n0.008299 0.992330 0.001993 Li\n0.916667 0.666667 0.749999 Fe\n0.583137 0.333726 0.750000 Fe\n0.250197 -0.000393 0.750000 Fe\n0.083333 0.333332 0.250000 Si\n0.750001 0.000001 0.250000 Si\n0.212114 0.332843 0.636341 O\n0.821074 0.666667 0.355977 O\n0.750399 0.297640 0.144038 O\n0.955044 0.332843 0.863658 O\n0.545078 0.666667 0.633812 O\n0.878291 0.000489 0.636342 O\n0.451962 0.297640 0.355961 O\n0.288255 0.666667 0.866187 O\n0.012258 0.666667 0.144022 O\n0.621219 0.000489 0.863658 O\n0.381373 0.035694 0.144038 O\n0.082935 0.035694 0.355961 O\n",
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{
"id": "jvasp-112280",
"created_at": "2022-09-04T14:38:26.122536Z",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-117315",
"created_at": "2022-09-04T14:38:26.124061Z",
"updated_at": "2022-09-04T14:38:26.124081Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
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{
"id": "jvasp-116854",
"created_at": "2022-09-04T14:38:34.151637Z",
"updated_at": "2022-09-04T14:38:34.151658Z",
"structure_string": "Li3 La7 Fe2 O16\n1.0\n7.215502 -0.003202 2.068822\n-0.622025 7.188641 2.068822\n-0.027468 -0.029934 7.002022\nLi La Fe O\n3 7 2 16\ndirect\n0.987914 0.495330 0.028350 Li\n0.711165 0.711165 0.338587 Li\n0.495330 0.987914 0.028350 Li\n0.178873 0.678234 0.275980 La\n0.323233 0.818125 0.711367 La\n0.324887 0.324887 0.715321 La\n0.175299 0.175299 0.279480 La\n0.818124 0.323233 0.711367 La\n0.812600 0.812600 0.735650 La\n0.678233 0.178873 0.275980 La\n0.996115 0.996115 -0.001788 Fe\n0.497628 0.497628 0.014952 Fe\n0.394135 0.394135 0.342828 O\n0.241900 0.000812 0.993405 O\n0.096325 0.589551 0.635079 O\n0.397402 0.934237 0.351174 O\n0.496193 0.743188 0.989171 O\n0.499319 0.259296 0.991316 O\n0.591978 0.591978 0.632421 O\n0.003391 0.757482 0.992577 O\n0.743188 0.496193 0.989171 O\n0.589550 0.096325 0.635079 O\n0.934237 0.397402 0.351174 O\n0.000811 0.241900 0.993405 O\n0.083593 0.083594 0.652039 O\n0.911797 0.911797 0.353652 O\n0.757481 0.003392 0.992577 O\n0.259295 0.499320 0.991316 O\n",
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"formula_full": "Li3 La7 Fe2 O16",
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{
"id": "jvasp-116547",
"created_at": "2022-09-04T14:38:43.860222Z",
"updated_at": "2022-09-04T14:38:43.860253Z",
"structure_string": "La2 Mn3 Cu9 P7\n1.0\n9.569359 0.000000 0.000000\n-4.784679 8.287308 0.000000\n0.000000 -0.000000 3.900800\nLa Mn Cu P\n2 3 9 7\ndirect\n0.666667 0.333333 -0.000000 La\n0.333333 0.666667 0.500000 La\n0.084055 0.876378 0.500000 Mn\n0.792322 0.915945 0.500000 Mn\n0.123623 0.207678 0.500000 Mn\n0.956291 0.376383 0.500000 Cu\n0.623617 0.579908 0.500000 Cu\n0.420092 0.043709 0.500000 Cu\n0.841358 0.723788 -0.000000 Cu\n0.882430 0.158642 -0.000000 Cu\n0.370266 0.421713 -0.000000 Cu\n0.578287 0.948553 -0.000000 Cu\n0.051447 0.629734 -0.000000 Cu\n0.276212 0.117570 -0.000000 Cu\n0.702972 0.111290 0.500000 P\n0.294034 0.883241 -0.000000 P\n0.589207 0.705966 -0.000000 P\n0.116759 0.410794 -0.000000 P\n0.408318 0.297028 0.500000 P\n0.888710 0.591682 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-120445",
"created_at": "2022-09-04T14:38:52.171957Z",
"updated_at": "2022-09-04T14:38:52.171984Z",
"structure_string": "Sm2 Mn3 Cu9 P7\n1.0\n3.791625 -0.000000 0.000000\n-0.000000 8.345582 4.708644\n-0.000000 0.160901 9.451504\nSm Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.670528 0.663729 Sm\n0.500001 0.329162 0.337344 Sm\n0.500001 0.790170 0.118869 Mn\n0.500001 0.136392 0.081831 Mn\n0.500001 0.065021 0.816706 Mn\n0.500001 0.421904 0.613775 Cu\n0.500001 0.958727 0.425490 Cu\n0.500001 0.612296 0.961277 Cu\n0.000000 0.888845 0.266030 Cu\n0.000000 0.286136 0.834774 Cu\n0.000000 0.048561 0.572366 Cu\n0.000000 0.381961 0.050058 Cu\n0.000000 0.570336 0.384385 Cu\n0.000000 0.832622 0.882288 Cu\n0.500001 0.416385 0.877688 P\n0.000000 0.585533 0.130141 P\n0.000000 0.124299 0.284922 P\n0.000000 0.278179 0.595391 P\n0.500001 0.883978 0.712243 P\n0.500001 0.711114 0.407991 P\n0.000000 0.007846 -0.017304 P\n",
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{
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"created_at": "2022-09-04T14:38:48.899087Z",
"updated_at": "2022-09-04T14:38:48.899111Z",
"structure_string": "Ce2 Mn3 Cu9 As7\n1.0\n9.754776 0.000000 0.000000\n-4.877387 8.447884 0.000000\n-0.000000 -0.000000 3.872469\nCe Mn Cu As\n2 3 9 7\ndirect\n0.333333 0.666666 -0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.784010 0.254953 0.500000 Mn\n0.745046 0.529055 0.500000 Mn\n0.470945 0.215990 0.500000 Mn\n0.303456 0.368116 0.500000 Cu\n0.064662 0.696544 0.500000 Cu\n0.631883 0.935338 0.500000 Cu\n0.948458 0.485189 -0.000000 Cu\n0.514811 0.463267 -0.000000 Cu\n0.191169 0.895282 -0.000000 Cu\n0.704112 0.808830 -0.000000 Cu\n0.104718 0.295887 -0.000000 Cu\n0.536733 0.051542 -0.000000 Cu\n0.557674 0.636980 0.500000 As\n0.816610 0.100934 -0.000000 As\n0.899066 0.715674 -0.000000 As\n0.284325 0.183390 -0.000000 As\n0.363019 0.920693 0.500000 As\n0.079306 0.442326 0.500000 As\n0.666667 0.333333 -0.000000 As\n",
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"created_at": "2022-09-04T14:38:26.338391Z",
"updated_at": "2022-09-04T14:38:26.338413Z",
"structure_string": "Pr2 Mn3 Cu9 As7\n1.0\n9.912616 -0.000000 0.000000\n-4.956308 8.584577 0.000000\n-0.000000 0.000000 4.009233\nPr Mn Cu As\n2 3 9 7\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.500000 Pr\n0.427101 0.541247 0.500000 Mn\n0.114146 0.572900 0.500000 Mn\n0.458754 0.885854 0.500000 Mn\n0.288969 0.042219 0.500000 Cu\n0.957781 0.246750 0.500000 Cu\n0.753250 0.711031 0.500000 Cu\n0.175096 0.385056 -0.000000 Cu\n0.209960 0.824905 -0.000000 Cu\n0.713385 0.095405 -0.000000 Cu\n0.904596 0.617980 -0.000000 Cu\n0.382020 0.286616 -0.000000 Cu\n0.614944 0.790040 -0.000000 Cu\n0.035713 0.782588 0.500000 As\n0.622057 0.543892 -0.000000 As\n0.921836 0.377943 -0.000000 As\n0.456108 0.078165 -0.000000 As\n0.746874 0.964287 0.500000 As\n0.217412 0.253127 0.500000 As\n0.333333 0.666667 -0.000000 As\n",
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{
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"structure_string": "Sr3 P2 O8\n1.0\n5.030524 -0.001779 5.321623\n2.115981 4.563858 5.321623\n-0.002788 -0.001779 7.322967\nSr P O\n3 2 8\ndirect\n0.206103 0.206104 0.206104 Sr\n0.793895 0.793897 0.793897 Sr\n0.000000 0.000000 0.000000 Sr\n0.406700 0.406700 0.406701 P\n0.593299 0.593300 0.593300 P\n0.277062 0.277063 0.745880 O\n0.277062 0.745880 0.277063 O\n0.745879 0.277063 0.277063 O\n0.254120 0.722937 0.722937 O\n0.722936 0.722937 0.254120 O\n0.670867 0.670868 0.670868 O\n0.329132 0.329132 0.329132 O\n0.722936 0.254120 0.722938 O\n",
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{
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"updated_at": "2022-09-04T14:38:16.371542Z",
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{
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"created_at": "2022-09-04T14:38:16.664472Z",
"updated_at": "2022-09-04T14:38:16.664494Z",
"structure_string": "Zn2 Co3 O8\n1.0\n4.751074 0.192284 -1.126986\n-0.828412 4.923556 -2.652320\n0.238323 -0.190828 5.596705\nZn Co O\n2 3 8\ndirect\n0.605329 0.708857 0.417712 Zn\n0.394669 0.291144 0.582286 Zn\n0.500000 0.999999 -0.000000 Co\n0.999998 0.745798 -0.000001 Co\n0.999998 0.254202 -0.000001 Co\n0.093513 0.395110 0.790220 O\n0.906486 0.604888 0.209778 O\n0.125314 0.900731 0.801461 O\n0.874685 0.099268 0.198536 O\n0.367011 0.339543 0.227819 O\n0.367011 0.888278 0.227820 O\n0.632989 0.111721 0.772178 O\n0.632989 0.660457 0.772179 O\n",
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"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.7466481377069214,
"density_atomic": 0.08268112220668364,
"volume": 314.4611406580335,
"volume_molar": 7.283574048433989,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.433356209549072,
"spacegroup": 14
}
]
}