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{
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{
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"structure_string": "Ba8 O16\n1.0\n7.766578 0.000000 0.000000\n-0.000000 6.879864 3.975939\n-0.000000 0.088624 8.190429\nBa O\n8 16\ndirect\n0.143604 0.498443 0.686071 Ba\n0.356396 0.498443 0.186070 Ba\n0.856396 0.501556 0.313930 Ba\n0.643604 0.501556 0.813931 Ba\n0.002242 0.958521 0.770532 Ba\n0.497758 0.958521 0.270532 Ba\n0.997759 0.041478 0.229469 Ba\n0.502242 0.041478 0.729469 Ba\n0.792079 0.736445 0.461065 O\n0.707921 0.736445 0.961065 O\n0.390252 0.776151 0.624265 O\n0.109748 0.776151 0.124264 O\n0.609748 0.223848 0.375736 O\n0.890252 0.223848 0.875737 O\n0.298016 0.731936 0.805227 O\n0.390226 0.224162 0.901510 O\n0.701984 0.268063 0.194774 O\n0.798016 0.268063 0.694774 O\n0.292079 0.263554 0.038936 O\n0.109775 0.224162 0.401510 O\n0.609775 0.775837 0.098491 O\n0.890226 0.775837 0.598491 O\n0.201984 0.731936 0.305227 O\n0.207921 0.263554 0.538936 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.703565Z",
"structure_string": "Na8 Fe4 O12\n1.0\n5.123719 0.005368 -0.834579\n0.411839 8.614832 2.520278\n0.004695 -0.018902 5.560718\nNa Fe O\n8 4 12\ndirect\n0.749967 0.250032 0.499944 Na\n0.249973 0.750032 0.499949 Na\n-0.000002 0.999986 0.000010 Na\n0.500000 0.499986 0.000014 Na\n0.235761 0.078603 0.500054 Na\n0.735764 0.578604 0.500062 Na\n0.264197 0.421455 0.500024 Na\n0.764197 0.921455 0.500022 Na\n0.000900 0.333619 0.999997 Fe\n0.499117 0.166360 -0.000009 Fe\n0.500901 0.833620 1.000000 Fe\n0.999120 0.666360 -0.000005 Fe\n0.588161 0.033769 0.802301 O\n0.654509 0.345504 0.801322 O\n0.154511 0.845502 0.801326 O\n0.845507 0.154484 0.198669 O\n0.345510 0.654483 0.198676 O\n0.344720 0.277165 0.197682 O\n0.844723 0.777165 0.197686 O\n0.911864 0.466217 0.197683 O\n0.411863 0.966216 0.197682 O\n0.155290 0.222807 0.802306 O\n0.655294 0.722807 0.802309 O\n0.088164 0.533771 0.802304 O\n",
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{
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"created_at": "2022-09-04T14:38:40.717262Z",
"updated_at": "2022-09-04T14:38:40.717284Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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{
"id": "jvasp-46710",
"created_at": "2022-09-04T14:38:34.549546Z",
"updated_at": "2022-09-04T14:38:34.549574Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n0.000000 4.748515 0.049240\n8.412595 0.000000 0.000000\n0.000000 -4.397196 -6.321840\nLi Mn P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.770141 0.172117 0.750518 P\n0.229857 0.672117 0.749482 P\n0.770141 0.327882 0.250518 P\n0.229857 0.827882 0.249482 P\n0.506567 0.626830 0.711011 O\n0.871916 0.878911 0.051297 O\n0.493431 0.126830 0.788989 O\n0.128082 0.378912 0.448703 O\n0.677322 0.398966 0.039747 O\n0.798607 0.144314 0.228874 O\n0.201391 0.855686 0.771126 O\n0.128082 0.121088 0.948703 O\n0.871916 0.621088 0.551297 O\n0.506568 0.873169 0.211011 O\n0.322676 0.898965 0.460253 O\n0.493431 0.373169 0.288989 O\n0.677322 0.101034 0.539747 O\n0.798607 0.355686 0.728874 O\n0.322676 0.601034 0.960253 O\n0.201391 0.644314 0.271126 O\n",
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{
"id": "jvasp-112918",
"created_at": "2022-09-04T14:38:43.181898Z",
"updated_at": "2022-09-04T14:38:43.181915Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.066876 -0.005806 2.498686\n0.597610 6.037513 1.984208\n0.005388 -0.007348 6.403467\nLi Mn Co O\n7 2 3 12\ndirect\n0.582564 0.331184 0.169105 Li\n0.731124 0.018187 0.507587 Li\n0.922650 0.650661 0.837654 Li\n0.084022 0.335077 0.164318 Li\n0.257047 0.009539 0.495888 Li\n0.416278 0.655841 0.824318 Li\n0.340377 0.333268 0.666998 Li\n0.003886 0.008264 0.992682 Mn\n0.169880 0.657781 0.340021 Mn\n0.665041 0.664283 0.335423 Co\n0.833179 0.333048 0.666849 Co\n0.497186 0.002379 0.999141 Co\n0.955838 0.315689 0.913881 O\n0.861433 0.013148 0.766753 O\n0.030268 0.681163 0.097191 O\n0.194673 0.351433 0.418650 O\n0.360814 0.993099 0.773909 O\n0.529105 0.678397 0.103225 O\n0.714179 0.350285 0.425040 O\n0.296385 0.673198 0.558779 O\n0.480857 0.315886 0.908814 O\n0.637727 0.986489 0.233278 O\n0.804034 0.653323 0.567348 O\n0.131469 0.988359 0.233162 O\n",
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{
"id": "jvasp-98297",
"created_at": "2022-09-04T14:35:54.153982Z",
"updated_at": "2022-09-04T14:35:54.153999Z",
"structure_string": "K2 Sb2 Mo4 O16\n1.0\n4.965559 -0.015919 -0.917454\n-2.353525 7.039255 -0.065230\n-0.049504 -0.025946 10.279471\nK Sb Mo O\n2 2 4 16\ndirect\n0.598634 0.965807 0.686389 K\n0.401368 0.034193 0.313611 K\n0.947388 0.534888 0.808908 Sb\n0.052614 0.465112 0.191093 Sb\n0.646984 0.761353 0.071687 Mo\n0.790348 0.637677 0.459015 Mo\n0.353018 0.238647 0.928314 Mo\n0.209654 0.362323 0.540985 Mo\n0.872304 0.628584 0.286853 O\n0.632556 0.288896 0.826276 O\n0.096965 0.030614 0.858100 O\n0.806426 0.577837 0.030354 O\n0.373528 0.469000 0.384517 O\n0.262654 0.145259 0.537293 O\n0.737348 0.854741 0.462708 O\n0.498728 0.808942 0.914822 O\n0.193576 0.422163 0.969647 O\n0.501274 0.191058 0.085178 O\n0.136842 0.673976 0.556850 O\n0.863160 0.326024 0.443151 O\n0.903037 0.969386 0.141901 O\n0.127699 0.371416 0.713147 O\n0.367446 0.711104 0.173724 O\n0.626474 0.531000 0.615483 O\n",
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{
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"created_at": "2022-09-04T14:35:49.435870Z",
"updated_at": "2022-09-04T14:35:49.435898Z",
"structure_string": "Sr8 Li4 In4 Ge8\n1.0\n4.631964 -0.000000 0.000000\n0.000000 7.495424 0.000000\n0.000000 0.000000 17.498538\nSr Li In Ge\n8 4 4 8\ndirect\n0.250000 0.843961 0.439374 Sr\n0.250000 0.343962 0.060626 Sr\n0.749999 0.656038 0.939374 Sr\n0.749999 0.002476 0.777983 Sr\n0.749999 0.502475 0.722017 Sr\n0.749999 0.156038 0.560627 Sr\n0.250000 -0.002476 0.222017 Sr\n0.250000 0.497524 0.277983 Sr\n0.749999 0.514616 0.432322 Li\n0.250000 0.985383 0.932322 Li\n0.250000 0.485384 0.567678 Li\n0.749999 0.014616 0.067678 Li\n0.749999 0.667195 0.152986 In\n0.250000 0.332805 0.847014 In\n0.749999 0.167195 0.347014 In\n0.250000 0.832805 0.652986 In\n0.250000 0.280703 0.435886 Ge\n0.749999 0.719297 0.564114 Ge\n0.749999 0.283418 0.185234 Ge\n0.250000 0.716581 0.814767 Ge\n0.250000 0.216582 0.685234 Ge\n0.250000 0.780702 0.064114 Ge\n0.749999 0.783418 0.314767 Ge\n0.749999 0.219297 0.935886 Ge\n",
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{
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"created_at": "2022-09-04T14:35:55.531188Z",
"updated_at": "2022-09-04T14:35:55.531207Z",
"structure_string": "Ba2 Mg4 H16 Os2\n1.0\n4.977861 0.000000 0.000000\n-0.000000 4.977861 0.000000\n0.000000 0.000000 10.848799\nBa Mg H Os\n2 4 16 2\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.639362 Mg\n0.000000 0.500000 0.139362 Mg\n0.500000 0.000000 0.360638 Mg\n0.000000 0.500000 0.860638 Mg\n0.000000 0.000000 0.907571 H\n0.000000 0.000000 0.407571 H\n0.000000 0.000000 0.092429 H\n0.000000 0.000000 0.592429 H\n0.250369 0.500000 0.000000 H\n0.749630 0.500000 0.000000 H\n0.500000 0.749630 0.500000 H\n0.500000 0.250369 0.500000 H\n0.245884 0.245884 0.250000 H\n0.245884 0.754116 0.750000 H\n0.000000 0.000000 0.750000 H\n0.754116 0.754116 0.250000 H\n0.245884 0.754116 0.250000 H\n0.754116 0.245884 0.250000 H\n0.754116 0.754116 0.750000 H\n0.245884 0.245884 0.750000 H\n0.754116 0.245884 0.750000 Os\n0.000000 0.000000 0.250000 Os\n",
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{
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"structure_string": "Na18 As6\n1.0\n4.386619 -7.597847 0.000000\n4.386619 7.597847 0.000000\n-0.000000 -0.000000 8.988453\nNa As\n18 6\ndirect\n0.698551 0.698551 0.414084 Na\n0.000000 0.000000 0.202841 Na\n0.000000 0.000000 0.702841 Na\n0.333333 0.666667 0.767690 Na\n0.666667 0.333333 0.267690 Na\n0.333333 0.666667 0.267690 Na\n0.666667 0.333333 0.767690 Na\n-0.000000 0.638960 0.575581 Na\n0.361040 0.361040 0.575581 Na\n0.638960 -0.000000 0.575581 Na\n-0.000000 0.361040 0.075581 Na\n0.638960 0.638960 0.075581 Na\n0.698551 -0.000000 0.914084 Na\n-0.000000 0.698551 0.914084 Na\n0.301449 0.301449 0.914084 Na\n0.301449 -0.000000 0.414084 Na\n-0.000000 0.301449 0.414084 Na\n0.361040 -0.000000 0.075581 Na\n-0.000000 0.669251 0.244895 As\n0.669251 0.669251 0.744894 As\n-0.000000 0.330749 0.744894 As\n0.330749 -0.000000 0.744894 As\n0.330749 0.330749 0.244895 As\n0.669251 -0.000000 0.244895 As\n",
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{
"id": "jvasp-49950",
"created_at": "2022-09-04T14:35:55.501000Z",
"updated_at": "2022-09-04T14:35:55.501033Z",
"structure_string": "Na8 Sn4 O12\n1.0\n5.674098 -0.006878 -0.002438\n-1.836660 5.368590 -0.000273\n-1.914582 -2.679171 9.634586\nNa Sn O\n8 4 12\ndirect\n0.503826 0.006562 0.008730 Na\n0.576775 0.579518 0.154666 Na\n0.671279 0.174002 0.343660 Na\n0.744217 0.746924 0.489580 Na\n0.253828 0.256539 0.508741 Na\n0.826816 0.329479 0.654667 Na\n0.421302 0.424005 0.843662 Na\n0.994269 0.496976 0.989586 Na\n0.333326 0.836044 0.667751 Sn\n0.914730 0.917447 0.830563 Sn\n0.083319 0.086043 0.167752 Sn\n0.164728 0.667453 0.330566 Sn\n0.209116 0.211839 0.999159 O\n0.873490 0.337392 0.181954 O\n0.307363 0.848909 0.181958 O\n0.374558 0.416104 0.316362 O\n0.940695 0.904594 0.316365 O\n0.038936 0.541655 0.499160 O\n0.459118 0.961835 0.499159 O\n0.096184 0.060087 0.681957 O\n0.584671 0.626215 0.681956 O\n0.151880 0.693420 0.816364 O\n0.663389 0.127287 0.816363 O\n0.788938 0.791656 0.999160 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 4.816178379881038,
"density_atomic": 0.08182052525069292,
"volume": 293.3249319344445,
"volume_molar": 7.3601834521943506,
"formula_full": "Na8 Sn4 O12",
"formula_reduced": "Na2SnO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8351267000000001,
"spacegroup": 70
}
]
}