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{
"id": "jvasp-63940",
"created_at": "2022-09-04T14:36:07.038160Z",
"updated_at": "2022-09-04T14:36:07.038190Z",
"structure_string": "Ba4 P1 Br1\n1.0\n0.000000 4.876253 4.876253\n4.876253 0.000000 4.876253\n4.876253 4.876253 0.000000\nBa P Br\n4 1 1\ndirect\n0.121961 0.626013 0.626013 Ba\n0.626013 0.626013 0.626013 Ba\n0.626013 0.121961 0.626013 Ba\n0.626013 0.626013 0.121961 Ba\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Br\n",
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{
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"structure_string": "Ba4 Y1 Mo1\n1.0\n-0.000000 4.876216 4.876216\n4.876216 -0.000000 4.876216\n4.876216 4.876216 0.000000\nBa Y Mo\n4 1 1\ndirect\n0.128118 0.623961 0.623961 Ba\n0.623961 0.623961 0.623961 Ba\n0.623961 0.128118 0.623961 Ba\n0.623961 0.623961 0.128118 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mo\n",
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{
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"structure_string": "Li6 Sc2 B4 O12\n1.0\n4.783732 0.000000 -0.056889\n0.000000 5.925231 0.000000\n0.003123 0.000000 8.180458\nLi Sc B O\n6 2 4 12\ndirect\n0.515634 0.249440 0.203764 Li\n0.015634 0.250559 0.703764 Li\n0.984365 0.749440 0.296236 Li\n0.484365 0.750559 0.796236 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.985082 0.192856 0.375467 B\n0.514917 0.692856 0.124533 B\n0.014917 0.807143 0.624533 B\n0.485082 0.307144 0.875468 B\n0.231794 0.734533 0.111104 O\n0.631473 0.583671 0.259252 O\n0.131473 0.916328 0.759253 O\n0.812011 0.251849 0.504184 O\n0.687988 0.751849 0.995816 O\n0.268205 0.234533 0.388896 O\n0.368526 0.416329 0.740748 O\n0.187988 0.748151 0.495816 O\n0.312011 0.248151 0.004184 O\n0.868526 0.083671 0.240748 O\n0.768205 0.265467 0.888896 O\n0.731794 0.765467 0.611104 O\n",
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"formula_full": "Li6 Sc2 B4 O12",
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{
"id": "jvasp-19359",
"created_at": "2022-09-04T14:38:31.867284Z",
"updated_at": "2022-09-04T14:38:31.867313Z",
"structure_string": "Zn4 Ag2 Sb2 O12\n1.0\n0.000000 5.458489 -0.020605\n7.723585 0.000000 0.000000\n0.000000 -0.707754 -5.497285\nZn Ag Sb O\n4 2 2 12\ndirect\n0.542906 0.250000 0.511712 Zn\n0.457095 0.750000 0.488290 Zn\n0.016042 0.250000 0.058805 Zn\n0.983959 0.750000 0.941196 Zn\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.343241 0.437030 0.659773 O\n0.891547 0.250000 0.399327 O\n0.656760 0.937031 0.340228 O\n0.603660 0.750000 0.874101 O\n0.800489 0.074110 0.878689 O\n0.199512 0.925890 0.121313 O\n0.800489 0.425890 0.878689 O\n0.343241 0.062970 0.659773 O\n0.396342 0.250000 0.125901 O\n0.656760 0.562970 0.340228 O\n0.199512 0.574111 0.121313 O\n0.108454 0.750000 0.600675 O\n",
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{
"id": "jvasp-22742",
"created_at": "2022-09-04T14:37:30.636093Z",
"updated_at": "2022-09-04T14:37:30.636103Z",
"structure_string": "Al12 Re2\n1.0\n5.068797 0.002847 0.000000\n-0.704718 5.019570 -0.000000\n-0.000000 -0.000000 9.112579\nAl Re\n12 2\ndirect\n0.324484 0.675516 0.000000 Al\n0.675516 0.324485 0.500000 Al\n0.675516 0.324485 0.000000 Al\n0.324484 0.675516 0.500000 Al\n0.128725 0.128725 0.601480 Al\n0.871275 0.871276 0.101480 Al\n0.128725 0.128725 0.898520 Al\n0.871275 0.871276 0.398520 Al\n0.390830 0.031069 0.250000 Al\n0.609170 0.968932 0.750000 Al\n0.031069 0.390830 0.250000 Al\n0.968932 0.609171 0.750000 Al\n0.546436 0.546436 0.250000 Re\n0.453564 0.453564 0.750000 Re\n",
"nsites": 14,
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"elements": [
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{
"id": "jvasp-116988",
"created_at": "2022-09-04T14:38:47.762704Z",
"updated_at": "2022-09-04T14:38:47.762731Z",
"structure_string": "Ce3 Ni2 Ge7\n1.0\n12.881583 -0.016641 0.000000\n-12.174870 4.208086 0.000000\n-0.000000 -0.000000 4.293380\nCe Ni Ge\n3 2 7\ndirect\n0.683987 0.316014 0.500000 Ce\n0.316014 0.683988 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.871752 0.128249 -0.000000 Ni\n0.128249 0.871752 -0.000000 Ni\n0.587668 0.412333 -0.000000 Ge\n0.412333 0.587668 -0.000000 Ge\n0.778977 0.221023 -0.000000 Ge\n0.221024 0.778978 -0.000000 Ge\n0.912020 0.087981 0.500000 Ge\n0.087981 0.912020 0.500000 Ge\n0.500000 0.500001 0.500000 Ge\n",
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"density": 7.49278091341066,
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"volume": 231.8605825436191,
"volume_molar": 11.635808873110609,
"formula_full": "Ce3 Ni2 Ge7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 65
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{
"id": "jvasp-108034",
"created_at": "2022-09-04T14:38:28.004432Z",
"updated_at": "2022-09-04T14:38:28.004465Z",
"structure_string": "Sm4 Mg2 Pd4\n1.0\n7.683550 -0.000000 0.000000\n0.000000 7.683550 0.000000\n-0.000000 0.000000 3.927372\nSm Mg Pd\n4 2 4\ndirect\n0.669751 0.169751 0.500000 Sm\n0.330249 0.830249 0.500000 Sm\n0.169751 0.330249 0.500000 Sm\n0.830249 0.669751 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.132040 0.632040 -0.000000 Pd\n0.867960 0.367960 -0.000000 Pd\n0.632040 0.867960 -0.000000 Pd\n0.367960 0.132040 -0.000000 Pd\n",
"nsites": 10,
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],
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"density": 7.7041813091593445,
"density_atomic": 0.04312946956982886,
"volume": 231.86002748792166,
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"formula_full": "Sm4 Mg2 Pd4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-46694",
"created_at": "2022-09-04T14:38:04.972479Z",
"updated_at": "2022-09-04T14:38:04.972502Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.267934 0.055099 0.694491\n2.461731 4.751179 -1.611481\n1.297883 -0.371687 -9.287818\nLi Mn O F\n3 5 1 11\ndirect\n0.294718 0.152900 0.425820 Li\n0.716694 0.874082 0.556013 Li\n0.217824 0.367025 0.078317 Li\n0.752594 0.641850 0.931110 Mn\n0.460334 0.071589 0.822445 Mn\n0.976733 0.617133 0.329978 Mn\n0.037726 0.394137 0.678623 Mn\n0.543393 0.887395 0.168768 Mn\n0.519578 0.773963 0.980337 O\n0.438802 0.873652 0.372862 F\n0.052439 0.598947 0.129024 F\n0.041807 0.277722 0.477394 F\n0.439187 0.216727 0.021482 F\n0.531910 0.467381 0.288145 F\n0.922774 0.380028 0.878366 F\n0.578995 0.132831 0.614945 F\n0.018540 0.976203 0.773118 F\n0.481469 0.527752 0.714299 F\n0.980477 0.734713 0.531180 F\n0.994006 0.033969 0.227775 F\n",
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"formula_full": "Li3 Mn5 O1 F11",
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{
"id": "jvasp-112962",
"created_at": "2022-09-04T14:38:45.045098Z",
"updated_at": "2022-09-04T14:38:45.045114Z",
"structure_string": "Ho4 Cr4 B16\n1.0\n3.447484 0.000000 0.000000\n0.000000 5.899631 0.000000\n0.000000 -0.000000 11.398899\nHo Cr B\n4 4 16\ndirect\n-0.000000 0.624301 0.349312 Ho\n-0.000000 0.375699 0.650688 Ho\n-0.000000 0.124301 0.150688 Ho\n-0.000000 0.875699 0.849312 Ho\n-0.000000 0.621969 0.079304 Cr\n-0.000000 0.378031 0.920696 Cr\n-0.000000 0.121969 0.420696 Cr\n-0.000000 0.878031 0.579304 Cr\n0.499999 0.025177 0.691882 B\n0.499999 0.974822 0.308118 B\n0.499999 0.613497 0.953033 B\n0.499999 0.386503 0.046967 B\n0.499999 0.113497 0.546967 B\n0.499999 0.886503 0.453033 B\n0.499999 0.636969 0.532405 B\n0.499999 0.719246 0.684118 B\n0.499999 0.136969 0.967595 B\n0.499999 0.863031 0.032405 B\n0.499999 0.474822 0.191882 B\n0.499999 0.280754 0.315882 B\n0.499999 0.219246 0.815882 B\n0.499999 0.780753 0.184118 B\n0.499999 0.363031 0.467595 B\n0.499999 0.525177 0.808118 B\n",
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{
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"created_at": "2022-09-04T14:36:09.424529Z",
"updated_at": "2022-09-04T14:36:09.424545Z",
"structure_string": "Er2 Ag2 Te4\n1.0\n7.058576 0.000000 0.000000\n0.000000 7.058576 0.000000\n0.000000 0.000000 4.653044\nEr Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.189341 Er\n0.000000 0.500000 0.810659 Er\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.202313 0.297687 0.294886 Te\n0.702313 0.202313 0.705113 Te\n0.797688 0.702313 0.294886 Te\n0.297687 0.797688 0.705113 Te\n",
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{
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"created_at": "2022-09-04T14:36:14.944866Z",
"updated_at": "2022-09-04T14:36:14.944896Z",
"structure_string": "Ba4 Mn1 Mo1\n1.0\n-0.000000 4.875806 4.875806\n4.875806 -0.000000 4.875806\n4.875806 4.875806 0.000000\nBa Mn Mo\n4 1 1\ndirect\n0.125078 0.624975 0.624975 Ba\n0.624975 0.624975 0.624975 Ba\n0.624975 0.125078 0.624975 Ba\n0.624975 0.624975 0.125078 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mo\n",
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{
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"created_at": "2022-09-04T14:36:11.170645Z",
"updated_at": "2022-09-04T14:36:11.170666Z",
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]
}