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{
"id": "jvasp-53413",
"created_at": "2022-09-04T14:37:54.350633Z",
"updated_at": "2022-09-04T14:37:54.350662Z",
"structure_string": "Er4 Zr4 O14\n1.0\n3.577474 0.000000 0.000000\n0.000000 7.456279 0.000000\n0.000000 0.000000 10.525377\nEr Zr O\n4 4 14\ndirect\n0.499999 0.500000 0.500000 Er\n0.000000 0.250000 0.225711 Er\n0.499999 0.000000 0.500000 Er\n0.000000 0.750000 0.774289 Er\n0.000000 0.250000 0.753456 Zr\n0.000000 0.750000 0.246544 Zr\n0.499999 0.500000 0.000000 Zr\n0.499999 0.000000 0.000000 Zr\n0.000000 0.042072 0.370402 O\n0.000000 0.957928 0.629598 O\n0.000000 0.542072 0.629598 O\n0.499999 0.750000 0.888041 O\n0.499999 0.250000 0.866937 O\n0.000000 0.518147 0.119431 O\n0.499999 0.250000 0.111960 O\n0.000000 0.481853 0.880569 O\n0.499999 0.750000 0.133064 O\n0.499999 0.750000 0.381948 O\n0.000000 0.457928 0.370402 O\n0.499999 0.250000 0.618052 O\n0.000000 0.018147 0.880569 O\n0.000000 0.981853 0.119431 O\n",
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{
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"updated_at": "2022-09-04T14:37:55.212784Z",
"structure_string": "K8 Mn2 Br12\n1.0\n8.883085 0.029062 0.029152\n0.029150 8.883085 0.029152\n0.029062 0.029062 8.883086\nK Mn Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.629463 0.870538 0.250000 K\n0.250000 0.629463 0.870537 K\n0.870538 0.250000 0.629463 K\n0.370537 0.129463 0.750000 K\n0.750000 0.370537 0.129463 K\n0.129463 0.750000 0.370537 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.442787 0.792637 0.568351 Br\n0.057213 0.931649 0.707363 Br\n0.931649 0.707363 0.057213 Br\n0.707363 0.057213 0.931649 Br\n0.207363 0.431649 0.557214 Br\n0.292637 0.942787 0.068351 Br\n0.557214 0.207363 0.431649 Br\n0.942787 0.068351 0.292637 Br\n0.068351 0.292637 0.942787 Br\n0.568351 0.442786 0.792637 Br\n0.431649 0.557214 0.207363 Br\n0.792637 0.568351 0.442786 Br\n",
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"formula_full": "K8 Mn2 Br12",
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{
"id": "jvasp-34405",
"created_at": "2022-09-04T14:38:03.191632Z",
"updated_at": "2022-09-04T14:38:03.191653Z",
"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
"nsites": 22,
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{
"id": "jvasp-45782",
"created_at": "2022-09-04T14:38:02.838421Z",
"updated_at": "2022-09-04T14:38:02.838442Z",
"structure_string": "Mn6 O4 F12\n1.0\n0.000000 5.388142 -0.012666\n4.674014 0.000000 0.000000\n0.000000 -0.912617 -9.932786\nMn O F\n6 4 12\ndirect\n0.500000 0.500000 0.000000 Mn\n0.261863 0.973312 0.756609 Mn\n0.738136 0.473312 0.743392 Mn\n0.500000 0.000000 0.500000 Mn\n0.261863 0.526687 0.256609 Mn\n0.738136 0.026687 0.243392 Mn\n0.477705 0.674783 0.823364 O\n0.522294 0.174784 0.676637 O\n0.477706 0.825215 0.323364 O\n0.522294 0.325216 0.176637 O\n0.021446 0.232731 0.190839 F\n0.978554 0.732730 0.309161 F\n0.778971 0.182979 0.425108 F\n0.302370 0.325104 0.420978 F\n0.697629 0.674895 0.579022 F\n0.302370 0.174896 0.920979 F\n0.021446 0.267269 0.690840 F\n0.978553 0.767268 0.809161 F\n0.778971 0.317020 0.925108 F\n0.221028 0.682979 0.074893 F\n0.221028 0.817020 0.574893 F\n0.697629 0.825103 0.079022 F\n",
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"density_atomic": 0.08792831905512782,
"volume": 250.20380505860473,
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"formula_full": "Mn6 O4 F12",
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{
"id": "jvasp-45940",
"created_at": "2022-09-04T14:38:00.759059Z",
"updated_at": "2022-09-04T14:38:00.759084Z",
"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
"nsites": 22,
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{
"id": "jvasp-24333",
"created_at": "2022-09-04T14:37:59.962295Z",
"updated_at": "2022-09-04T14:37:59.962305Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
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"formula_full": "Nd8 S6 N2 Cl6",
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{
"id": "jvasp-14121",
"created_at": "2022-09-04T14:38:02.012513Z",
"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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{
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"created_at": "2022-09-04T14:38:01.028736Z",
"updated_at": "2022-09-04T14:38:01.028761Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.681904 -0.000000 0.000000\n0.000000 6.681904 0.000000\n0.000000 0.000000 4.374368\nCa B H\n2 4 16\ndirect\n0.500000 0.000000 0.022571 Ca\n-0.000000 0.500000 0.522571 Ca\n0.220500 0.315157 0.022545 B\n0.779500 0.684843 0.022545 B\n0.315157 0.779500 0.522545 B\n0.684843 0.220500 0.522545 B\n0.774391 0.158988 0.749694 H\n0.225609 0.841012 0.749694 H\n0.673732 0.402903 0.522499 H\n0.326268 0.597096 0.522499 H\n0.510270 0.166133 0.522644 H\n0.489730 0.833867 0.522644 H\n0.774283 0.158945 0.295336 H\n0.158988 0.225609 0.249694 H\n0.841012 0.774391 0.249694 H\n0.158945 0.225716 0.795336 H\n0.597096 0.673732 0.022499 H\n0.402903 0.326268 0.022499 H\n0.833867 0.510270 0.022644 H\n0.166133 0.489730 0.022644 H\n0.225716 0.841054 0.295336 H\n0.841054 0.774283 0.795336 H\n",
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{
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"created_at": "2022-09-04T14:38:04.293983Z",
"updated_at": "2022-09-04T14:38:04.293997Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n0.000000 4.867408 -0.037985\n5.679691 0.000000 0.000000\n0.000000 -0.368057 -8.090020\nLi V C O\n4 2 4 12\ndirect\n0.231965 0.263952 0.547509 Li\n0.768035 0.763952 0.452492 Li\n0.731965 0.236051 0.047508 Li\n0.268035 0.736050 0.952492 Li\n0.250001 -0.000002 0.249997 V\n0.749999 0.499998 0.750003 V\n0.254073 0.209469 0.883844 C\n0.745926 0.709469 0.116156 C\n0.754073 0.290535 0.383845 C\n0.245927 0.790534 0.616155 C\n0.005522 0.751536 0.116986 O\n-0.005523 0.251536 0.883014 O\n0.899640 0.225995 0.261155 O\n0.874069 0.402690 0.508306 O\n0.625933 0.597312 0.991695 O\n0.374067 0.097312 0.008305 O\n0.505521 0.748466 0.616987 O\n0.494479 0.248467 0.383014 O\n0.399639 0.274007 0.761156 O\n0.100360 0.725995 0.738846 O\n0.600361 0.774006 0.238845 O\n0.125931 0.902690 0.491695 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 V2 C4 O12",
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{
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"created_at": "2022-09-04T14:37:54.109514Z",
"updated_at": "2022-09-04T14:37:54.109531Z",
"structure_string": "Al18 Co4\n1.0\n0.000000 6.225871 -0.011690\n6.304204 0.000000 0.000000\n0.000000 -0.715442 -8.549376\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.216982 0.883577 0.545368 Al\n0.783018 0.383577 0.954633 Al\n0.783018 0.116422 0.454632 Al\n0.216982 0.616422 0.045368 Al\n0.390007 0.309624 0.497132 Al\n0.609993 0.809624 0.002868 Al\n0.609993 0.690375 0.502868 Al\n0.087729 0.208013 0.727731 Al\n0.390008 0.190376 0.997132 Al\n0.912271 0.791987 0.272269 Al\n0.087729 0.291987 0.227731 Al\n0.405022 0.530227 0.769457 Al\n0.594978 0.030227 0.730544 Al\n0.594978 0.469772 0.230544 Al\n0.405022 0.969772 0.269457 Al\n0.000000 0.500000 0.500000 Al\n0.912271 0.708013 0.772269 Al\n0.736486 0.379931 0.666426 Co\n0.263514 0.620069 0.333575 Co\n0.736486 0.120069 0.166426 Co\n0.263514 0.879930 0.833575 Co\n",
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{
"id": "jvasp-59670",
"created_at": "2022-09-04T14:37:45.288494Z",
"updated_at": "2022-09-04T14:37:45.288505Z",
"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
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{
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"created_at": "2022-09-04T14:38:03.984386Z",
"updated_at": "2022-09-04T14:38:03.984401Z",
"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",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.477452722623536,
"density_atomic": 0.08480604466769037,
"volume": 259.4154707510091,
"volume_molar": 7.101074909928362,
"formula_full": "Mn8 O2 F12",
"formula_reduced": "Mn4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.834607650956113,
"spacegroup": 186
}
]
}