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{
"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-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",
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"elements": [
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],
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"density": 7.7041813091593445,
"density_atomic": 0.04312946956982886,
"volume": 231.86002748792166,
"volume_molar": 13.962937221497336,
"formula_full": "Sm4 Mg2 Pd4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"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",
"nsites": 12,
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"elements": [
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"chemical_system": "Ce-Ge-Ni",
"density": 7.49278091341066,
"density_atomic": 0.05175523958559227,
"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
},
{
"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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"chemical_system": "Al-Re",
"density": 4.985760927828536,
"density_atomic": 0.060378326369182486,
"volume": 231.87128298981298,
"volume_molar": 9.974010745474624,
"formula_full": "Al12 Re2",
"formula_reduced": "Al6Re",
"formula_anonymous": "AB6",
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"spacegroup": 63
},
{
"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",
"nsites": 20,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ag-O-Sb-Zn",
"density": 6.537544016101038,
"density_atomic": 0.0862540225282688,
"volume": 231.87324386460028,
"volume_molar": 6.9818665651521465,
"formula_full": "Zn4 Ag2 Sb2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 11
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{
"id": "jvasp-99363",
"created_at": "2022-09-04T14:36:15.713435Z",
"updated_at": "2022-09-04T14:36:15.713456Z",
"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",
"nsites": 24,
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"elements": [
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"Sc",
"B",
"O"
],
"chemical_system": "B-Li-O-Sc",
"density": 2.626759676690359,
"density_atomic": 0.1035045694967746,
"volume": 231.87382080506006,
"volume_molar": 5.818236614362867,
"formula_full": "Li6 Sc2 B4 O12",
"formula_reduced": "Li3Sc(BO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 14
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{
"id": "jvasp-66534",
"created_at": "2022-09-04T14:35:57.970359Z",
"updated_at": "2022-09-04T14:35:57.970384Z",
"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",
"nsites": 6,
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"elements": [
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"Y",
"Mo"
],
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"density": 5.25723483541315,
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"volume": 231.88828100428415,
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"formula_full": "Ba4 Y1 Mo1",
"formula_reduced": "Ba4YMo",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"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",
"nsites": 6,
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],
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"volume": 231.8935596454477,
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"formula_full": "Ba4 P1 Br1",
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"spacegroup": 216
},
{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
"nsites": 22,
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"density": 4.044845730285653,
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"formula_full": "Mn6 B4 O12",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 58
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{
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"created_at": "2022-09-04T14:36:07.643951Z",
"updated_at": "2022-09-04T14:36:07.643979Z",
"structure_string": "Ba4 Be1 Fe1\n1.0\n-0.000000 4.876316 4.876316\n4.876316 0.000000 4.876316\n4.876316 4.876316 0.000000\nBa Be Fe\n4 1 1\ndirect\n0.124303 0.625233 0.625233 Ba\n0.625233 0.625233 0.625233 Ba\n0.625233 0.124303 0.625233 Ba\n0.625233 0.625233 0.124303 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Fe\n",
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},
{
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"created_at": "2022-09-04T14:38:43.060122Z",
"updated_at": "2022-09-04T14:38:43.060156Z",
"structure_string": "Na2 Pr2 Ti4 O12\n1.0\n5.442199 0.000000 0.000000\n0.000000 5.518242 0.000000\n-0.000000 0.000000 7.722368\nNa Pr Ti O\n2 2 4 12\ndirect\n0.499918 0.773439 0.500000 Na\n0.999919 0.226561 -0.000000 Na\n0.010462 0.293081 0.500000 Pr\n0.510462 0.706918 -0.000000 Pr\n0.511072 0.240886 0.752193 Ti\n0.011072 0.759114 0.252192 Ti\n0.511072 0.240886 0.247808 Ti\n0.011072 0.759114 0.747808 Ti\n0.930935 0.738256 0.500000 O\n0.566937 0.236176 0.500000 O\n0.208071 0.038852 0.713968 O\n0.276732 0.534066 0.284373 O\n0.776732 0.465934 0.215627 O\n0.208071 0.038852 0.286032 O\n0.776732 0.465934 0.784373 O\n0.708071 0.961148 0.213968 O\n0.430935 0.261744 -0.000000 O\n0.276732 0.534066 0.715627 O\n0.708071 0.961148 0.786033 O\n0.066937 0.763824 -0.000000 O\n",
"nsites": 20,
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"density_atomic": 0.08623912502953994,
"volume": 231.91329913365072,
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"formula_full": "Na2 Pr2 Ti4 O12",
"formula_reduced": "NaPrTi2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-109601",
"created_at": "2022-09-04T14:38:26.827351Z",
"updated_at": "2022-09-04T14:38:26.827385Z",
"structure_string": "Tb6 Mg2\n1.0\n6.975454 -0.000000 0.000000\n-3.487727 6.040920 0.000000\n-0.000000 -0.000000 5.504032\nTb Mg\n6 2\ndirect\n0.170134 0.340269 0.250000 Tb\n0.659730 0.829866 0.250000 Tb\n0.170134 0.829866 0.250000 Tb\n0.829865 0.170134 0.750000 Tb\n0.340269 0.170134 0.750000 Tb\n0.829865 0.659731 0.750000 Tb\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"volume": 231.9297787366572,
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"formula_full": "Tb6 Mg2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
}
]
}