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{
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"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
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{
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"created_at": "2022-09-04T14:37:41.101115Z",
"updated_at": "2022-09-04T14:37:41.101134Z",
"structure_string": "Ba2 Sr2 Ta4 O14\n1.0\n3.956146 0.000000 -0.730365\n-0.519460 7.355301 -2.813741\n0.006347 0.017926 11.114128\nBa Sr Ta O\n2 2 4 14\ndirect\n0.738852 0.238851 0.477701 Ba\n0.261150 0.761150 0.522299 Ba\n0.500001 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.102833 0.854879 0.205666 Ta\n0.102833 0.350787 0.205666 Ta\n0.897169 0.145122 0.794334 Ta\n0.897169 0.649213 0.794334 Ta\n0.592286 0.845618 0.184570 O\n0.078746 0.078746 0.157491 O\n0.886362 0.386361 0.772721 O\n0.193150 0.991790 0.386297 O\n0.000000 0.289426 0.000000 O\n0.193149 0.394509 0.386297 O\n0.592286 0.338953 0.184570 O\n0.000000 0.710573 0.000000 O\n0.806852 0.008211 0.613703 O\n0.806852 0.605492 0.613703 O\n0.407716 0.154382 0.815430 O\n0.921256 0.921255 0.842509 O\n0.407716 0.661047 0.815430 O\n0.113640 0.613640 0.227279 O\n",
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"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
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"created_at": "2022-09-04T14:37:49.994023Z",
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"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
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{
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"created_at": "2022-09-04T14:37:50.327131Z",
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"structure_string": "Rb4 B4 Se14\n1.0\n6.894025 0.000000 2.359365\n3.098620 7.807598 2.197680\n-0.046525 0.034349 11.387742\nRb B Se\n4 4 14\ndirect\n0.662982 0.191674 0.020034 Rb\n0.337018 0.808327 0.979965 Rb\n0.125309 0.691674 0.520034 Rb\n0.874691 0.308327 0.479965 Rb\n0.613166 0.883734 0.348608 B\n0.845506 0.616267 0.151391 B\n0.386834 0.116267 0.651391 B\n0.154493 0.383734 0.848608 B\n0.421658 0.263391 0.479206 Se\n0.545914 0.750000 0.250000 Se\n0.454086 0.250000 0.750000 Se\n0.903682 0.898008 0.267532 Se\n0.069222 0.601993 0.232467 Se\n0.096318 0.101993 0.732467 Se\n0.930778 0.398008 0.767532 Se\n0.386644 0.123074 0.332937 Se\n0.613356 0.876926 0.667063 Se\n0.157346 0.623074 0.832936 Se\n0.578342 0.736610 0.520793 Se\n0.835745 0.763391 0.979206 Se\n0.164254 0.236610 0.020793 Se\n0.842654 0.376926 0.167063 Se\n",
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"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.793814 -0.286755 0.058545\n1.934168 4.835033 0.134413\n0.707636 0.447280 7.653552\nLi V H O F\n4 2 4 2 10\ndirect\n0.703310 0.784445 0.445441 Li\n0.774529 0.667660 0.027625 Li\n0.236341 0.334982 -0.034192 Li\n0.307687 0.218153 0.547984 Li\n0.766147 0.226933 0.750044 V\n0.244779 0.775664 0.243384 V\n0.209468 0.909875 0.812112 H\n0.159748 0.805155 0.634473 H\n0.851202 0.197461 0.358981 H\n0.801455 0.092783 0.181337 H\n0.885303 0.032611 0.293046 O\n0.125649 0.970023 0.700387 O\n0.385823 0.001129 0.356027 F\n0.267964 0.970258 0.015761 F\n0.924873 0.448065 0.849520 F\n0.211242 0.590351 0.474964 F\n0.435666 0.457928 0.801406 F\n0.575229 0.544620 0.191983 F\n0.799660 0.412254 0.518453 F\n0.085998 0.554577 0.143895 F\n0.742961 0.032361 0.977665 F\n0.625164 0.001419 0.637399 F\n",
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"structure_string": "Y4 V4 O14\n1.0\n6.128168 0.000000 3.538100\n2.042723 5.777693 3.538100\n-0.000000 -0.000000 7.076199\nY V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 -0.000000 Y\n0.000000 0.000000 0.500000 Y\n-0.000000 0.500000 0.000000 Y\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.141271 0.608729 0.608730 O\n0.608729 0.608729 0.141271 O\n0.391271 0.391271 0.858729 O\n0.625000 0.625000 0.625000 O\n0.858729 0.391271 0.391271 O\n0.858729 0.858729 0.391271 O\n0.608729 0.141271 0.141271 O\n0.375000 0.375000 0.375000 O\n0.141271 0.608729 0.141271 O\n0.391271 0.858729 0.391271 O\n0.141271 0.141271 0.608729 O\n0.608729 0.141271 0.608729 O\n0.391271 0.858729 0.858730 O\n0.858729 0.391271 0.858729 O\n",
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"created_at": "2022-09-04T14:38:04.006021Z",
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"structure_string": "Li4 Cr6 O12\n1.0\n5.036489 -0.027511 -0.000000\n2.481688 4.312993 0.000000\n-0.000000 -0.000000 9.942040\nLi Cr O\n4 6 12\ndirect\n0.500000 0.147030 0.750000 Li\n0.500000 0.352970 0.250000 Li\n0.500001 0.647029 0.750000 Li\n0.500001 0.852970 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.323866 0.338068 0.000000 Cr\n0.323866 0.838067 0.500000 Cr\n0.676135 0.161932 0.500000 Cr\n0.676135 0.661932 0.000000 Cr\n0.660880 0.330247 0.893291 O\n0.660880 0.008873 0.106709 O\n0.339120 0.669752 0.106709 O\n0.339120 0.491127 0.606709 O\n0.339120 0.169753 0.393291 O\n0.000000 0.171684 0.601666 O\n0.339121 0.991127 0.893291 O\n0.000000 0.671684 0.898334 O\n0.000000 0.328315 0.101666 O\n0.660881 0.508872 0.393291 O\n0.000001 0.828315 0.398334 O\n0.660881 0.830247 0.606709 O\n",
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"structure_string": "Mn8 O2 F12\n1.0\n3.676908 -6.368591 0.000000\n3.676908 6.368591 -0.000000\n0.000000 -0.000000 5.539107\nMn O F\n8 2 12\ndirect\n0.367444 0.183722 0.500910 Mn\n0.816278 0.183723 0.500910 Mn\n0.666667 0.333333 0.982595 Mn\n0.816278 0.632556 0.500910 Mn\n0.183722 0.367444 0.000910 Mn\n0.183723 0.816278 0.000910 Mn\n0.333333 0.666667 0.482594 Mn\n0.632556 0.816278 0.000910 Mn\n0.666667 0.333333 0.629708 O\n0.333333 0.666667 0.129708 O\n0.129078 0.870922 0.392656 F\n0.458652 0.541349 0.726874 F\n0.082698 0.541349 0.726874 F\n0.870923 0.741845 0.892656 F\n0.129078 0.258156 0.392656 F\n0.258156 0.129078 0.892656 F\n0.541349 0.458652 0.226874 F\n0.870922 0.129078 0.892656 F\n0.541349 0.082698 0.226874 F\n0.458652 0.917302 0.726874 F\n0.917302 0.458652 0.226874 F\n0.741845 0.870923 0.392656 F\n",
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"structure_string": "Li4 Cr4 O14\n1.0\n6.427631 0.022465 -0.054203\n0.732085 6.339803 -0.146052\n2.720132 0.360078 6.726279\nLi Cr O\n4 4 14\ndirect\n0.085222 0.543601 0.338419 Li\n0.758305 0.841941 0.204231 Li\n0.578947 0.594529 0.902176 Li\n0.051998 0.238490 0.649098 Li\n0.211415 0.031376 0.209477 Cr\n0.612425 0.370688 0.308274 Cr\n0.088135 0.700776 0.778394 Cr\n0.523144 0.141975 0.744243 Cr\n0.291460 0.608290 0.859763 O\n0.288344 0.138875 0.959950 O\n0.638943 0.906945 0.694135 O\n0.746124 0.550395 0.354909 O\n0.053198 0.838996 0.242572 O\n0.455833 0.248229 0.543494 O\n0.442882 0.476085 0.198121 O\n0.126379 0.944422 0.693346 O\n0.788164 0.191245 0.169989 O\n0.703434 0.282054 0.774035 O\n0.084217 0.217296 0.367198 O\n0.440864 0.936658 0.239580 O\n0.087611 0.545510 0.602905 O\n0.835502 0.696868 0.960349 O\n",
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"created_at": "2022-09-04T14:37:34.849653Z",
"updated_at": "2022-09-04T14:37:34.849662Z",
"structure_string": "Lu4 C6 N12\n1.0\n5.984040 0.032747 8.656537\n2.724808 5.327779 8.656537\n0.053201 0.032747 10.523380\nLu C N\n4 6 12\ndirect\n0.664530 0.664532 0.664530 Lu\n0.835469 0.835471 0.835469 Lu\n0.335469 0.335470 0.335469 Lu\n0.164531 0.164531 0.164531 Lu\n0.449943 0.050058 0.750000 C\n0.550057 0.949944 0.250000 C\n0.949943 0.250001 0.550057 C\n0.250000 0.550058 0.949943 C\n0.750000 0.449944 0.050057 C\n0.050057 0.750000 0.449943 C\n0.358037 0.551321 0.959016 N\n0.948680 0.141964 0.540984 N\n0.551320 0.959017 0.358037 N\n0.040984 0.641963 0.448680 N\n0.641963 0.448681 0.040984 N\n0.051320 0.858038 0.459016 N\n0.540984 0.948681 0.141963 N\n0.459016 0.051320 0.858037 N\n0.959016 0.358038 0.551319 N\n0.858037 0.459017 0.051320 N\n0.448680 0.040984 0.641963 N\n0.141962 0.540985 0.948680 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"C",
"N"
],
"chemical_system": "C-Lu-N",
"density": 4.712929012376956,
"density_atomic": 0.0664248843167698,
"volume": 331.2011789901729,
"volume_molar": 9.06609145343989,
"formula_full": "Lu4 C6 N12",
"formula_reduced": "Lu2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 5.604134636363636,
"spacegroup": 167
}
]
}