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{
"id": "jvasp-92761",
"created_at": "2022-09-04T14:35:45.106497Z",
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"structure_string": "Mg1 Fe1 O3\n1.0\n3.690712 -0.000000 0.000000\n-0.000000 3.690712 0.000000\n0.000000 0.000000 3.690712\nMg Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Li1 Al2 Fe1 O6\n1.0\n4.901620 0.021512 -0.047411\n2.459826 4.239764 0.047411\n-0.883921 1.526993 4.885337\nLi Al Fe O\n1 2 1 6\ndirect\n0.500001 0.499999 0.500000 Li\n0.330954 0.330953 0.000000 Al\n0.669047 0.669045 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.081412 0.595358 0.201090 O\n0.256625 0.743375 0.800979 O\n0.595360 0.081410 0.798910 O\n0.404642 0.918588 0.201090 O\n0.743377 0.256623 0.199022 O\n0.918591 0.404639 0.798910 O\n",
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{
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"updated_at": "2022-09-04T14:37:33.361543Z",
"structure_string": "Tm4 B16 Rh4\n1.0\n3.553456 0.000000 0.000000\n0.000000 5.918116 0.000000\n0.000000 0.000000 11.476114\nTm B Rh\n4 16 4\ndirect\n0.000000 0.131486 0.648723 Tm\n0.000000 0.868515 0.351277 Tm\n0.000000 0.631486 0.851277 Tm\n0.000000 0.368515 0.148723 Tm\n0.500001 0.387177 0.547301 B\n0.500001 0.612824 0.452699 B\n0.500001 0.887177 0.952699 B\n0.500001 0.112823 0.047301 B\n0.500001 0.477229 0.693153 B\n0.500001 0.522771 0.306846 B\n0.500001 0.977230 0.806846 B\n0.500001 0.022771 0.193153 B\n0.500001 0.635310 0.030209 B\n0.500001 0.364691 0.969791 B\n0.500001 0.135310 0.469791 B\n0.500001 0.864691 0.530209 B\n0.500001 0.707874 0.187334 B\n0.500001 0.292126 0.812666 B\n0.500001 0.207874 0.312666 B\n0.500001 0.792127 0.687334 B\n0.000000 0.643255 0.595454 Rh\n0.000000 0.356746 0.404545 Rh\n0.000000 0.143254 0.904545 Rh\n0.000000 0.856746 0.095455 Rh\n",
"nsites": 24,
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"volume": 241.33997834007874,
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{
"id": "jvasp-112849",
"created_at": "2022-09-04T14:38:44.623489Z",
"updated_at": "2022-09-04T14:38:44.623516Z",
"structure_string": "Li5 Mn7 O15\n1.0\n5.572635 0.093730 1.622482\n2.471629 4.995408 1.622482\n0.054592 0.034537 9.857235\nLi Mn O\n5 7 15\ndirect\n0.816998 0.816997 0.069218 Li\n0.244262 0.244262 0.239099 Li\n0.300956 0.300956 0.589600 Li\n0.683350 0.683350 0.433995 Li\n0.185232 0.185233 0.934087 Li\n0.247078 0.746522 0.751633 Mn\n0.746826 0.746826 0.751676 Mn\n0.746521 0.247079 0.751633 Mn\n-0.000341 -0.000340 0.495541 Mn\n0.767754 0.248459 0.241115 Mn\n0.248459 0.767755 0.241115 Mn\n0.494112 0.494111 0.005180 Mn\n0.615055 0.615055 0.645693 O\n0.840153 0.392359 0.868402 O\n0.653449 0.101045 0.633060 O\n0.878791 0.878792 0.857547 O\n0.101044 0.653450 0.633060 O\n0.102375 0.102376 0.631437 O\n0.614359 0.164273 0.131561 O\n0.872888 0.335268 0.377309 O\n0.116486 0.116486 0.133620 O\n0.335267 0.872888 0.377309 O\n0.164272 0.614359 0.131561 O\n0.392358 0.840153 0.868402 O\n0.604940 0.604940 0.137261 O\n0.892360 0.892360 0.365483 O\n0.391568 0.391569 0.870441 O\n",
"nsites": 27,
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"volume": 271.51010683533474,
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"formula_full": "Li5 Mn7 O15",
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"spacegroup": 8
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{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
"nsites": 28,
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"density_atomic": 0.09943338531272929,
"volume": 281.59556181192886,
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 62
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{
"id": "jvasp-43584",
"created_at": "2022-09-04T14:36:10.760868Z",
"updated_at": "2022-09-04T14:36:10.760884Z",
"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 4.434983 0.018503\n5.479139 0.000000 0.000000\n0.000000 -0.226213 -4.967518\nLi Fe F\n2 2 8\ndirect\n0.500000 0.375432 0.750001 Li\n0.500000 0.624568 0.250000 Li\n0.000000 0.861555 0.750000 Fe\n0.000000 0.138445 0.250000 Fe\n0.223696 0.115247 0.930482 F\n0.223696 0.884753 0.430482 F\n0.251849 0.634602 0.911076 F\n0.251849 0.365398 0.411076 F\n0.748151 0.634602 0.588925 F\n0.748151 0.365398 0.088925 F\n0.776304 0.115247 0.569519 F\n0.776304 0.884753 0.069519 F\n",
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"formula_full": "Li2 Fe2 F8",
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"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "jvasp-85815",
"created_at": "2022-09-04T14:35:56.048692Z",
"updated_at": "2022-09-04T14:35:56.048712Z",
"structure_string": "Fe6 O8\n1.0\n1.249173 3.331479 3.494752\n-4.674650 0.227976 3.411152\n3.817424 -4.287668 0.765956\nFe O\n6 8\ndirect\n0.325688 0.604193 0.717549 Fe\n0.325699 0.104178 0.217556 Fe\n0.827657 0.355171 0.966565 Fe\n0.827653 0.855173 0.466556 Fe\n0.316451 0.609479 0.211656 Fe\n0.316452 0.109482 0.711660 Fe\n0.104526 0.965473 0.355718 O\n0.567228 0.227433 0.594130 O\n0.567233 0.727422 0.094121 O\n0.104532 0.465474 0.855719 O\n0.527459 0.753951 0.567116 O\n0.527457 0.253949 0.067117 O\n0.080981 0.984314 0.837266 O\n0.080982 0.484312 0.337266 O\n",
"nsites": 14,
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"volume": 140.8040175993051,
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"formula_full": "Fe6 O8",
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},
{
"id": "jvasp-42224",
"created_at": "2022-09-04T14:38:07.843788Z",
"updated_at": "2022-09-04T14:38:07.843808Z",
"structure_string": "Mn8 O12 F4\n1.0\n-4.508995 0.102882 0.000000\n-0.204079 9.089728 -2.946204\n0.000000 0.000000 -5.892410\nMn O F\n8 12 4\ndirect\n0.472556 0.235799 0.632100 Mn\n0.527443 0.264200 0.117900 Mn\n0.500000 0.750000 0.374999 Mn\n0.500000 0.750000 0.874999 Mn\n0.001087 -0.000350 0.494279 Mn\n0.998912 0.500350 0.743929 Mn\n0.001087 -0.000350 0.006071 Mn\n0.998912 0.500350 0.255720 Mn\n0.192656 0.089642 0.705180 O\n0.192821 0.594109 0.452946 O\n0.300684 0.345013 0.328154 O\n0.304941 0.845014 0.078397 O\n0.304941 0.845014 0.576587 O\n0.300684 0.345013 0.826833 O\n0.699315 0.154987 0.421846 O\n0.695059 0.654986 0.671601 O\n0.699315 0.154987 0.923167 O\n0.807179 0.905891 0.297053 O\n0.807343 0.410358 0.044820 O\n0.695059 0.654986 0.173411 O\n0.211289 0.603103 0.948447 F\n0.775792 0.391860 0.554069 F\n0.788711 0.896897 0.801552 F\n0.224207 0.108140 0.195931 F\n",
"nsites": 24,
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],
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"density": 4.867083706754284,
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"volume": 241.37987720718186,
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"formula_full": "Mn8 O12 F4",
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"spacegroup": 12
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{
"id": "jvasp-42994",
"created_at": "2022-09-04T14:38:09.749510Z",
"updated_at": "2022-09-04T14:38:09.749540Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.773213 0.000000 0.000000\n2.886607 5.076439 -0.027905\n2.886607 1.665837 4.795414\nLi V Cr O\n2 2 2 8\ndirect\n0.125101 0.124899 0.124898 Li\n0.874899 0.875103 0.875100 Li\n0.000001 0.500001 0.499999 V\n0.500000 0.500001 0.499999 V\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.257322 0.264534 0.264533 O\n0.259304 0.264291 0.717103 O\n0.259304 0.717104 0.264289 O\n0.713612 0.264534 0.264533 O\n0.286389 0.735467 0.735465 O\n0.740697 0.735711 0.282895 O\n0.740697 0.282897 0.735709 O\n0.742679 0.735467 0.735465 O\n",
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"spacegroup": 74
},
{
"id": "jvasp-116568",
"created_at": "2022-09-04T14:38:32.311057Z",
"updated_at": "2022-09-04T14:38:32.311084Z",
"structure_string": "Mn24 C4\n1.0\n6.371872 -0.000000 3.678802\n2.123957 6.007459 3.678802\n-0.000000 -0.000000 7.357604\nMn C\n24 4\ndirect\n0.625000 0.625000 0.124999 Mn\n0.801241 0.198759 0.198759 Mn\n0.198759 0.801241 0.198759 Mn\n0.801241 0.801241 0.198759 Mn\n0.198759 0.801241 0.801240 Mn\n0.801241 0.198759 0.801240 Mn\n0.198759 0.198759 0.801240 Mn\n0.448759 0.051241 0.051241 Mn\n0.051241 0.448759 0.051241 Mn\n0.448759 0.448759 0.051240 Mn\n0.051241 0.448759 0.448759 Mn\n0.051241 0.051241 0.448759 Mn\n0.448759 0.051241 0.448759 Mn\n0.494089 0.835303 0.835302 Mn\n0.835303 0.494089 0.835302 Mn\n0.835303 0.835303 0.494089 Mn\n0.414697 0.414697 0.414696 Mn\n0.755910 0.414697 0.414696 Mn\n0.414697 0.755911 0.414696 Mn\n0.414697 0.414697 0.755910 Mn\n0.625000 0.625000 0.624999 Mn\n0.125000 0.625000 0.624999 Mn\n0.625000 0.125000 0.624999 Mn\n0.835303 0.835303 0.835302 Mn\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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},
{
"id": "jvasp-112360",
"created_at": "2022-09-04T14:38:26.617275Z",
"updated_at": "2022-09-04T14:38:26.617299Z",
"structure_string": "Li4 Al2 Cr4 Sb2 O16\n1.0\n5.847101 -0.005946 0.026503\n2.956406 5.044630 0.026503\n-0.006831 -0.003910 9.542702\nLi Al Cr Sb O\n4 2 4 2 16\ndirect\n0.334201 0.334200 0.598241 Li\n0.665572 0.665571 0.093147 Li\n0.001577 0.001577 0.007031 Li\n0.998243 0.998241 0.513575 Li\n0.340277 0.830141 0.785678 Al\n0.830142 0.340276 0.785678 Al\n0.168479 0.660600 0.285981 Cr\n0.830068 0.830066 0.785808 Cr\n0.168800 0.168800 0.285630 Cr\n0.660601 0.168478 0.285981 Cr\n0.333970 0.333970 0.009397 Sb\n0.664786 0.664785 0.514175 Sb\n0.331747 0.331747 0.392761 O\n0.517061 0.517060 0.662728 O\n0.484764 0.032099 0.158577 O\n0.032100 0.484763 0.158577 O\n0.483095 0.483095 0.159431 O\n0.659831 0.659830 0.887234 O\n0.836470 0.323559 0.404998 O\n0.008099 0.008099 0.700531 O\n0.836529 0.836528 0.405963 O\n0.169691 0.676594 0.900275 O\n0.676594 0.169690 0.900275 O\n0.165122 0.165121 0.898323 O\n0.965479 0.513107 0.661723 O\n0.000046 0.000046 0.190949 O\n0.323560 0.836469 0.404998 O\n0.513108 0.965477 0.661723 O\n",
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"formula_full": "Li4 Al2 Cr4 Sb2 O16",
"formula_reduced": "Li2AlCr2SbO8",
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{
"id": "jvasp-97386",
"created_at": "2022-09-04T14:37:51.793472Z",
"updated_at": "2022-09-04T14:37:51.793495Z",
"structure_string": "Y4 B28 Mo12\n1.0\n3.102607 0.000000 0.000000\n0.000000 11.030774 0.000019\n0.000000 0.000022 12.932641\nY B Mo\n4 28 12\ndirect\n0.750001 0.949845 0.308238 Y\n0.250000 0.050155 0.691762 Y\n0.750001 0.449845 0.191762 Y\n0.250000 0.550154 0.808238 Y\n0.250000 0.314554 0.067053 B\n0.750001 0.185446 0.567053 B\n0.250000 0.814554 0.432947 B\n0.750001 0.568032 0.384178 B\n0.250000 0.431967 0.615822 B\n0.750001 0.068033 0.115822 B\n0.250000 0.931967 0.884178 B\n0.750001 0.537435 0.981735 B\n0.750001 0.037435 0.518265 B\n0.750001 0.685445 0.932947 B\n0.250000 0.962564 0.481735 B\n0.750001 0.750688 0.173455 B\n0.250000 0.249311 0.826545 B\n0.750001 0.250688 0.326544 B\n0.250000 0.749311 0.673456 B\n0.750001 0.731001 0.418272 B\n0.250000 0.268998 0.581728 B\n0.250000 0.462564 0.018265 B\n0.250000 0.834945 0.167244 B\n0.250000 0.334945 0.332756 B\n0.750001 0.231002 0.081728 B\n0.750001 0.165054 0.832756 B\n0.750001 0.510038 0.637711 B\n0.250000 0.489961 0.362289 B\n0.250000 0.768998 0.918272 B\n0.250000 0.989961 0.137710 B\n0.750001 0.665055 0.667244 B\n0.750001 0.010039 0.862290 B\n0.250000 0.617636 0.526826 Mo\n0.750001 0.382363 0.473174 Mo\n0.250000 0.117637 0.973174 Mo\n0.250000 0.660244 0.064607 Mo\n0.750001 0.339756 0.935393 Mo\n0.250000 0.160244 0.435393 Mo\n0.750001 0.839756 0.564607 Mo\n0.250000 0.685128 0.297651 Mo\n0.750001 0.314871 0.702349 Mo\n0.250000 0.185128 0.202349 Mo\n0.750001 0.814871 0.797651 Mo\n0.750001 0.882363 0.026826 Mo\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mo"
],
"chemical_system": "B-Mo-Y",
"density": 6.789134992791926,
"density_atomic": 0.09941060105456885,
"volume": 442.6087311940439,
"volume_molar": 6.057845638308034,
"formula_full": "Y4 B28 Mo12",
"formula_reduced": "YB7Mo3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 5.694214657575758,
"spacegroup": 62
}
]
}