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{
"id": "jvasp-52472",
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"updated_at": "2022-09-04T14:38:15.378386Z",
"structure_string": "Tm4 Pb4 O14\n1.0\n-5.323743 5.323743 -0.000000\n5.323743 0.000000 5.323743\n5.323743 5.323743 -0.000000\nTm Pb O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.352945 0.250000 0.897054 O\n0.102945 0.205891 0.647054 O\n0.102945 0.750000 0.102945 O\n0.647054 0.750000 0.647054 O\n0.375000 0.750000 0.375000 O\n0.625000 0.250000 0.625000 O\n0.647054 0.750000 0.102945 O\n0.897054 0.794108 0.352945 O\n0.352945 0.250000 0.352945 O\n0.352945 0.705891 0.897054 O\n0.647054 0.294108 0.102945 O\n0.897054 0.250000 0.352945 O\n0.897054 0.250000 0.897054 O\n0.102945 0.750000 0.647054 O\n",
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{
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"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n6.814803 -0.002654 -0.236975\n-0.245266 6.810388 -0.236975\n-0.002562 -0.002654 6.818921\nSr Dy Rh O\n6 2 2 12\ndirect\n0.749999 0.380250 0.119750 Sr\n0.119751 0.750001 0.380248 Sr\n0.380249 0.119752 0.750000 Sr\n0.880249 0.250001 0.619750 Sr\n0.250000 0.619752 0.880248 Sr\n0.619750 0.880250 0.249999 Sr\n0.250000 0.250000 0.250000 Dy\n0.749999 0.750001 0.749999 Dy\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.499999 Rh\n0.089673 0.292147 0.955604 O\n0.792146 0.589674 0.455604 O\n0.544395 0.207855 0.410326 O\n0.410326 0.544396 0.207853 O\n0.207854 0.410327 0.544395 O\n0.707854 0.044396 0.910326 O\n0.910326 0.707855 0.044394 O\n0.044395 0.910327 0.707853 O\n0.455604 0.792147 0.589672 O\n0.589673 0.455606 0.792145 O\n0.955604 0.089674 0.292145 O\n0.292145 0.955605 0.089672 O\n",
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{
"id": "jvasp-52467",
"created_at": "2022-09-04T14:38:15.415766Z",
"updated_at": "2022-09-04T14:38:15.415794Z",
"structure_string": "Ba4 Sb4 O14\n1.0\n-3.892474 5.369704 4.031156\n3.892474 -5.369704 4.031156\n3.892474 5.369704 -4.031156\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.203742 0.291937 0.911803 O\n0.119867 0.708063 0.411803 O\n0.545602 0.227847 0.922046 O\n0.454397 0.376444 0.682244 O\n0.194200 0.376444 0.422046 O\n0.805800 0.623556 0.577953 O\n0.880133 0.291937 0.588196 O\n0.545603 0.623556 0.317755 O\n0.796258 0.708063 0.088196 O\n0.597878 0.847877 0.749999 O\n0.402122 0.152122 0.250000 O\n0.805800 0.227848 0.182244 O\n0.454398 0.772153 0.077953 O\n0.194200 0.772152 0.817755 O\n",
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"elements": [
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"density": 6.2097056798729575,
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{
"id": "jvasp-47752",
"created_at": "2022-09-04T14:38:15.024009Z",
"updated_at": "2022-09-04T14:38:15.024040Z",
"structure_string": "Li4 Cr4 Si2 O12\n1.0\n5.069691 -0.028456 -0.000016\n-1.746546 4.759356 -0.000695\n-1.661434 -2.364242 8.390555\nLi Cr Si O\n4 4 2 12\ndirect\n0.311066 0.310671 0.621808 Li\n0.995580 0.995137 0.990985 Li\n0.745632 0.245217 0.490950 Li\n0.061023 0.560556 0.121819 Li\n0.482504 0.482167 0.964842 Cr\n0.824077 0.823748 0.647941 Cr\n0.232526 0.732194 0.464843 Cr\n0.574043 0.073710 0.147936 Cr\n0.653297 0.652950 0.306392 Si\n0.403289 0.902950 0.806388 Si\n0.274138 0.755335 0.965955 O\n0.960463 0.941670 0.465957 O\n0.615984 0.690240 0.806387 O\n0.505711 0.523837 0.465961 O\n0.190591 0.115657 0.806391 O\n0.096134 0.614267 0.646816 O\n0.364579 0.345773 0.146825 O\n0.865995 0.440245 0.306387 O\n0.691971 0.210104 0.965962 O\n0.440589 0.865652 0.306390 O\n0.782402 0.800541 0.146822 O\n0.550898 0.032103 0.646823 O\n",
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"elements": [
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"formula_full": "Li4 Cr4 Si2 O12",
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{
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"created_at": "2022-09-04T14:38:14.986781Z",
"updated_at": "2022-09-04T14:38:14.986801Z",
"structure_string": "Sr6 Ho2 Rh2 O12\n1.0\n6.806285 -0.000847 -0.244596\n-0.253514 6.801563 -0.244596\n-0.000815 -0.000847 6.810679\nSr Ho Rh O\n6 2 2 12\ndirect\n0.750001 0.380257 0.119742 Sr\n0.119743 0.749999 0.380257 Sr\n0.380258 0.119742 0.750000 Sr\n0.880259 0.249999 0.619742 Sr\n0.250001 0.619742 0.880257 Sr\n0.619743 0.880257 0.249999 Sr\n0.250000 0.250000 0.250000 Ho\n0.750001 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Rh\n0.500001 0.499999 0.499999 Rh\n0.090513 0.292211 0.956534 O\n0.792212 0.590511 0.456533 O\n0.543467 0.207788 0.409488 O\n0.409489 0.543466 0.207788 O\n0.207789 0.409487 0.543466 O\n0.707790 0.043465 0.909488 O\n0.909489 0.707788 0.043465 O\n0.043467 0.909487 0.707788 O\n0.456535 0.792210 0.590511 O\n0.590513 0.456533 0.792211 O\n0.956535 0.090511 0.292211 O\n0.292212 0.956533 0.090511 O\n",
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{
"id": "jvasp-47061",
"created_at": "2022-09-04T14:38:08.301071Z",
"updated_at": "2022-09-04T14:38:08.301087Z",
"structure_string": "Li4 V4 F14\n1.0\n4.959768 -0.326469 0.460855\n-0.280649 4.962572 -0.460855\n3.303127 -3.333776 10.652216\nLi V F\n4 4 14\ndirect\n0.250187 0.146300 0.487255 Li\n0.646301 0.750186 0.012745 Li\n0.353700 0.249812 0.987255 Li\n0.749813 0.853698 0.512745 Li\n0.028166 0.994604 0.245448 V\n0.494605 0.528166 0.254552 V\n0.505395 0.471833 0.745448 V\n0.971834 0.005395 0.754552 V\n0.693309 0.366144 0.871325 F\n0.779744 0.686014 0.628178 F\n0.814603 0.314602 0.250000 F\n0.813985 0.720256 0.128178 F\n0.355776 0.102154 0.624403 F\n0.644224 0.897844 0.375597 F\n0.306691 0.633854 0.128675 F\n0.185397 0.685396 0.750000 F\n0.220257 0.313984 0.371822 F\n0.602155 0.855775 0.875597 F\n0.397846 0.144224 0.124403 F\n0.133855 0.806690 0.371325 F\n0.186016 0.279743 0.871822 F\n0.866145 0.193308 0.628676 F\n",
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{
"id": "jvasp-113138",
"created_at": "2022-09-04T14:38:45.933164Z",
"updated_at": "2022-09-04T14:38:45.933184Z",
"structure_string": "Sr6 Os6 N10\n1.0\n5.742002 0.017095 -1.542327\n-0.962355 6.609628 -2.517443\n-0.001609 0.013307 9.532106\nSr Os N\n6 6 10\ndirect\n0.820463 0.422961 0.618312 Sr\n0.179536 0.577041 0.381688 Sr\n0.659579 0.866702 0.893095 Sr\n0.340419 0.133299 0.106906 Sr\n0.663797 0.689675 0.211710 Sr\n0.336202 0.310326 0.788291 Sr\n0.903645 0.127767 0.291929 Os\n0.352043 0.088008 0.413551 Os\n0.096354 0.872235 0.708072 Os\n0.119045 0.676128 0.031469 Os\n0.880954 0.323874 0.968532 Os\n0.647956 0.911993 0.586449 Os\n0.129274 0.757628 0.864992 N\n0.898297 0.105949 0.780786 N\n0.101701 0.894053 0.219215 N\n0.826463 0.701452 0.497549 N\n0.173536 0.298550 0.502451 N\n0.728656 0.540679 0.922467 N\n0.271343 0.459323 0.077533 N\n0.361658 0.902670 0.642984 N\n0.638340 0.097331 0.357017 N\n0.870725 0.242374 0.135008 N\n",
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"volume": 362.1198160220847,
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},
{
"id": "jvasp-111912",
"created_at": "2022-09-04T14:38:39.333251Z",
"updated_at": "2022-09-04T14:38:39.333278Z",
"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.166377 0.001237 -2.647453\n-3.379283 5.973690 -0.515912\n-0.031891 -0.011196 7.761073\nMn V Te O\n2 4 2 14\ndirect\n0.444523 0.066152 0.176584 Mn\n0.555478 0.933848 0.823416 Mn\n0.025710 0.887081 0.670690 V\n0.509551 0.564347 0.322995 V\n0.490450 0.435652 0.677006 V\n0.974291 0.112918 0.329310 V\n0.053677 0.683928 0.280709 Te\n0.946324 0.316071 0.719292 Te\n0.783329 0.222762 0.439103 O\n0.549424 0.641019 0.853686 O\n0.264857 0.413056 0.412811 O\n0.851371 0.015368 0.751626 O\n0.745907 0.097424 0.110344 O\n0.822562 0.814909 0.363885 O\n0.177439 0.185090 0.636115 O\n0.216672 0.777238 0.560898 O\n0.348668 0.741130 0.243965 O\n0.254094 0.902576 0.889656 O\n0.450577 0.358981 0.146315 O\n0.148630 0.984632 0.248374 O\n0.651333 0.258870 0.756036 O\n0.735144 0.586943 0.587190 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Mn2 V4 Te2 O14",
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{
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"created_at": "2022-09-04T14:38:36.293857Z",
"updated_at": "2022-09-04T14:38:36.293873Z",
"structure_string": "Sr6 B4 S12\n1.0\n5.982843 -0.004553 1.083207\n2.317609 5.515715 1.083207\n0.003682 0.002445 15.438739\nSr B S\n6 4 12\ndirect\n0.022525 0.977475 0.750000 Sr\n0.353068 0.321094 0.586863 Sr\n0.678906 0.646933 0.913138 Sr\n0.646931 0.678908 0.413138 Sr\n0.321093 0.353069 0.086863 Sr\n0.977473 0.022527 0.250000 Sr\n0.532705 0.744408 0.134943 B\n0.744406 0.532707 0.634943 B\n0.467293 0.255594 0.865058 B\n0.255593 0.467295 0.365058 B\n0.473620 0.082382 0.779610 S\n0.082381 0.473622 0.279610 S\n0.526378 0.917620 0.220390 S\n0.124877 0.726554 0.430325 S\n0.232265 0.546269 0.892403 S\n0.546267 0.232267 0.392403 S\n0.767733 0.453733 0.107598 S\n0.875122 0.273449 0.569675 S\n0.726551 0.124879 0.930325 S\n0.273447 0.875124 0.069675 S\n0.917617 0.526380 0.720390 S\n0.453731 0.767736 0.607598 S\n",
"nsites": 22,
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"elements": [
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],
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"volume": 509.604276320387,
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"formula_full": "Sr6 B4 S12",
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},
{
"id": "jvasp-29952",
"created_at": "2022-09-04T14:38:31.336496Z",
"updated_at": "2022-09-04T14:38:31.336530Z",
"structure_string": "Ce4 Dy4 O14\n1.0\n3.061778 -0.000000 2.165005\n-0.152909 7.753625 13.206271\n-0.152909 0.000000 13.206271\nCe Dy O\n4 4 14\ndirect\n0.989492 0.000000 0.005253 Ce\n0.010508 0.500000 0.994746 Ce\n-0.000000 0.250000 0.500000 Ce\n-0.000000 0.750000 -0.000000 Ce\n0.961977 0.000000 0.519011 Dy\n-0.000000 0.250000 -0.000000 Dy\n0.038023 0.500000 0.480988 Dy\n-0.000000 0.750000 0.500000 Dy\n0.751034 0.292096 0.832387 O\n0.248966 0.792096 0.583421 O\n0.751034 0.707905 0.416578 O\n0.732001 0.000000 0.884000 O\n0.745617 0.500000 0.377191 O\n0.254300 0.760746 0.112103 O\n0.254383 0.000000 0.622808 O\n0.745700 0.260746 0.366404 O\n0.267999 0.500000 0.116000 O\n0.785031 0.500000 0.857484 O\n0.248966 0.207904 0.167613 O\n0.214970 0.000000 0.142515 O\n0.254300 0.239254 0.633595 O\n0.745699 0.739255 0.887895 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.535920548410557,
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"volume": 316.082096115721,
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"formula_full": "Ce4 Dy4 O14",
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},
{
"id": "jvasp-59039",
"created_at": "2022-09-04T14:38:31.785185Z",
"updated_at": "2022-09-04T14:38:31.785201Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n0.000000 6.599807 0.018754\n11.386083 0.000000 0.000000\n0.000000 -2.261818 -9.668311\nTa Te Br\n2 2 18\ndirect\n0.636830 0.250000 0.136263 Ta\n0.363170 0.750000 0.863737 Ta\n0.758791 0.250000 0.540005 Te\n0.241209 0.750000 0.459996 Te\n0.965504 0.418761 0.676599 Br\n0.034496 0.918760 0.323401 Br\n0.243143 0.590105 0.990634 Br\n0.756857 0.090105 0.009367 Br\n0.756857 0.409895 0.009367 Br\n0.243143 0.909895 0.990634 Br\n0.001922 0.250000 0.314399 Br\n-0.001922 0.750000 0.685601 Br\n0.543507 0.750000 0.339272 Br\n0.965504 0.081239 0.676599 Br\n0.277071 0.250000 -0.000115 Br\n0.722929 0.750000 0.000115 Br\n0.466454 0.905666 0.693591 Br\n0.533546 0.405666 0.306410 Br\n0.533546 0.094334 0.306410 Br\n0.466454 0.594334 0.693591 Br\n0.456494 0.250000 0.660728 Br\n0.034496 0.581239 0.323401 Br\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.700794278920228,
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"volume": 726.051441352184,
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"formula_full": "Ta2 Te2 Br18",
"formula_reduced": "TaTeBr9",
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{
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"created_at": "2022-09-04T14:38:45.263964Z",
"updated_at": "2022-09-04T14:38:45.264000Z",
"structure_string": "K4 V2 H4 O2 F10\n1.0\n6.097842 -0.039450 0.548440\n1.103193 5.997321 0.548379\n0.007870 0.006568 8.017809\nK V H O F\n4 2 4 2 10\ndirect\n0.302977 0.292953 0.030132 K\n0.707046 0.697022 0.469868 K\n0.697022 0.707048 0.969866 K\n0.292952 0.302979 0.530135 K\n0.794462 0.205538 0.250000 V\n0.205537 0.794462 0.750000 V\n0.100933 0.845986 0.154474 H\n0.154012 0.899065 0.345526 H\n0.899067 0.154014 0.845527 H\n0.845987 0.100935 0.654473 H\n0.943523 0.056479 0.749999 O\n0.056477 0.943522 0.250002 O\n0.455088 0.544911 0.750001 F\n0.544912 0.455088 0.250000 F\n0.396511 0.993968 0.800206 F\n0.006031 0.603490 0.699795 F\n0.603488 0.006032 0.199797 F\n0.993969 0.396510 0.300204 F\n0.277395 0.861650 0.509052 F\n0.138349 0.722606 0.990948 F\n0.722605 0.138351 0.490945 F\n0.861650 0.277394 0.009054 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-V",
"density": 2.739774255767177,
"density_atomic": 0.07495181468166996,
"volume": 293.521912623955,
"volume_molar": 8.034683063481264,
"formula_full": "K4 V2 H4 O2 F10",
"formula_reduced": "K2VH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy_above_hull": 0.7956822829545456,
"spacegroup": 15
}
]
}