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{
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{
"id": "jvasp-21417",
"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
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{
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"updated_at": "2022-09-04T14:37:02.701693Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.289175 -0.121491 2.234965\n1.709700 8.111851 2.234965\n-0.116474 -0.093078 8.592851\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500001 0.500000 0.500000 Sb\n0.706324 0.706323 0.706505 S\n0.293677 0.293676 0.293496 S\n0.968131 0.968130 0.293210 Cl\n0.653425 0.653424 0.953432 Cl\n0.346576 0.346576 0.046568 Cl\n0.046567 0.346385 0.346242 Cl\n0.653615 0.953433 0.653759 Cl\n0.953434 0.653615 0.653759 Cl\n0.346386 0.046567 0.346242 Cl\n0.685564 0.685564 0.358831 Cl\n0.314437 0.314436 0.641170 Cl\n0.358338 0.685253 0.685421 Cl\n0.641663 0.314747 0.314580 Cl\n0.685254 0.358337 0.685421 Cl\n0.968351 0.293389 0.968393 Cl\n0.706611 0.031650 0.031607 Cl\n0.031650 0.706610 0.031607 Cl\n0.293390 0.968349 0.968394 Cl\n0.031870 0.031870 0.706791 Cl\n0.314747 0.641662 0.314580 Cl\n",
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{
"id": "jvasp-21244",
"created_at": "2022-09-04T14:36:52.621367Z",
"updated_at": "2022-09-04T14:36:52.621388Z",
"structure_string": "Hg6 B4 O12\n1.0\n6.750811 -0.071494 0.782628\n0.688915 6.715947 0.782628\n-0.080051 -0.071494 6.795553\nHg B O\n6 4 12\ndirect\n0.608435 0.891565 0.250000 Hg\n0.891564 0.250001 0.608435 Hg\n0.391565 0.108436 0.750000 Hg\n0.750000 0.391565 0.108436 Hg\n0.108435 0.750001 0.391565 Hg\n0.250000 0.608436 0.891564 Hg\n0.114191 0.114191 0.114191 B\n0.385809 0.385810 0.385809 B\n0.614190 0.614192 0.614191 B\n0.885808 0.885811 0.885809 B\n0.788812 0.536952 0.515871 O\n0.515871 0.788814 0.536951 O\n0.536950 0.515872 0.788813 O\n0.711186 0.984130 0.963049 O\n0.036951 0.288813 0.015871 O\n0.015871 0.036951 0.288813 O\n0.484129 0.211188 0.463049 O\n0.463049 0.484129 0.211187 O\n0.211187 0.463050 0.484129 O\n0.963049 0.711189 0.984129 O\n0.984128 0.963051 0.711187 O\n0.288813 0.015871 0.036951 O\n",
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{
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"created_at": "2022-09-04T14:37:03.056356Z",
"updated_at": "2022-09-04T14:37:03.056388Z",
"structure_string": "Tm4 V4 O14\n1.0\n6.100012 -0.000000 3.521844\n2.033337 5.751146 3.521844\n-0.000000 -0.000000 7.043686\nTm V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 -0.000000 Tm\n0.000000 0.500000 -0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 -0.000001 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.168879 0.168879 0.581121 O\n0.168879 0.581121 0.168879 O\n0.581121 0.168879 0.581121 O\n0.875000 0.875001 0.874999 O\n0.418879 0.418879 0.831121 O\n0.831121 0.418879 0.418879 O\n0.418879 0.831121 0.418879 O\n0.831121 0.418879 0.831120 O\n0.418879 0.831121 0.831120 O\n0.581121 0.581121 0.168879 O\n0.831121 0.831121 0.418878 O\n0.125000 0.125000 0.125000 O\n0.581121 0.168879 0.168879 O\n0.168879 0.581121 0.581120 O\n",
"nsites": 22,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:52.455898Z",
"updated_at": "2022-09-04T14:36:52.455925Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n0.000000 4.849325 0.047506\n8.128109 0.000000 0.000000\n0.000000 -2.253687 -6.647424\nLi V P O\n2 2 4 14\ndirect\n0.826787 0.640269 0.331337 Li\n0.173213 0.140269 0.668661 Li\n0.784100 0.000274 0.271039 V\n0.215900 0.500274 0.728960 V\n0.595408 0.321609 0.475381 P\n0.404592 0.821609 0.524618 P\n0.794000 0.714582 0.918026 P\n0.206000 0.214582 0.081972 P\n0.750907 0.155956 0.489921 O\n0.249093 0.655956 0.510078 O\n0.871947 0.801799 0.121046 O\n0.060209 0.675472 0.857170 O\n0.608364 0.821620 0.398228 O\n0.391636 0.321620 0.601771 O\n0.392466 0.061638 0.085262 O\n0.809723 0.465924 0.518044 O\n0.607534 0.561638 0.914737 O\n0.128053 0.301799 0.878953 O\n0.398009 0.348955 0.242949 O\n0.190276 0.965924 0.481955 O\n0.601991 0.848955 0.757050 O\n0.939791 0.175472 0.142829 O\n",
"nsites": 22,
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{
"id": "jvasp-50474",
"created_at": "2022-09-04T14:36:39.758727Z",
"updated_at": "2022-09-04T14:36:39.758754Z",
"structure_string": "Er4 Pt4 O14\n1.0\n-5.093697 5.093697 -0.000000\n5.093697 0.000000 5.093697\n5.093697 5.093697 -0.000000\nEr Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n-0.000000 0.000000 0.500000 Pt\n0.342641 0.250000 0.907360 O\n0.657360 0.750000 0.657360 O\n0.092641 0.750000 0.092641 O\n0.092641 0.185279 0.657360 O\n0.375000 0.750000 0.375000 O\n0.907360 0.814722 0.342641 O\n0.657360 0.750000 0.092641 O\n0.907360 0.250000 0.907360 O\n0.625000 0.250000 0.625000 O\n0.342641 0.685279 0.907360 O\n0.657360 0.314721 0.092641 O\n0.907360 0.250000 0.342641 O\n0.342641 0.250000 0.342641 O\n0.092641 0.750000 0.657360 O\n",
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{
"id": "jvasp-54714",
"created_at": "2022-09-04T14:36:53.274856Z",
"updated_at": "2022-09-04T14:36:53.274885Z",
"structure_string": "H14 Br2 O6\n1.0\n6.246246 0.000000 -0.111750\n-0.099008 3.084081 5.642435\n-0.099008 -3.084081 5.642435\nH Br O\n14 2 6\ndirect\n0.454727 0.025551 0.810390 H\n0.253797 0.293745 0.037570 H\n0.367280 0.510009 0.065967 H\n0.796204 0.185318 0.344101 H\n0.744377 0.049674 0.189855 H\n0.296203 0.844102 0.685318 H\n0.035600 0.744958 0.678421 H\n0.535601 0.178421 0.244958 H\n0.753797 0.537570 0.793746 H\n0.867281 0.565967 0.010010 H\n0.104363 0.311710 0.325126 H\n0.954727 0.310390 0.525551 H\n0.604363 0.825126 0.811710 H\n0.244375 0.689856 0.549675 H\n0.498451 0.453131 0.576672 Br\n-0.001549 0.076672 0.953131 Br\n0.676717 0.080340 0.312653 O\n0.455882 0.855933 0.841216 O\n0.955883 0.341215 0.355932 O\n0.829766 0.652939 0.831767 O\n0.176716 0.812653 0.580340 O\n0.329766 0.331766 0.152938 O\n",
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"spacegroup": 9
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{
"id": "jvasp-55526",
"created_at": "2022-09-04T14:37:03.016337Z",
"updated_at": "2022-09-04T14:37:03.016363Z",
"structure_string": "Na4 Te4 O14\n1.0\n6.362096 0.000000 3.665837\n2.235615 6.064774 3.473725\n0.009031 0.011204 7.337985\nNa Te O\n4 4 14\ndirect\n0.000000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.500001 Na\n0.500000 -0.000000 0.000000 Na\n0.000001 0.499999 0.500001 Na\n0.000000 0.500000 0.000000 Te\n0.500001 0.499999 0.500001 Te\n0.000000 0.000000 0.000000 Te\n0.500001 0.500000 0.000000 Te\n0.581675 0.198348 0.638302 O\n0.418326 0.801651 0.361700 O\n0.918327 0.861698 0.301652 O\n0.670551 0.187251 0.054348 O\n0.250001 0.407259 0.092741 O\n0.412149 0.445652 0.312750 O\n0.170551 0.554347 0.687252 O\n0.087852 0.187251 0.054348 O\n0.329451 0.812748 0.945653 O\n0.587852 0.554347 0.687252 O\n0.829451 0.445652 0.312750 O\n0.912150 0.812748 0.945653 O\n0.750001 0.592740 0.907260 O\n0.081675 0.138301 0.698349 O\n",
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{
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"created_at": "2022-09-04T14:37:03.211830Z",
"updated_at": "2022-09-04T14:37:03.211854Z",
"structure_string": "Sr4 Sb4 O14\n1.0\n6.547639 0.000000 3.779534\n2.318104 6.241866 3.545442\n0.010274 -0.005543 7.543509\nSr Sb O\n4 4 14\ndirect\n0.499999 0.500001 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000001 0.500001 0.500000 Sb\n0.591832 0.688830 0.127505 O\n0.408166 0.311172 0.872495 O\n0.908166 0.372496 0.811171 O\n0.323693 0.313761 0.448546 O\n0.249999 0.900962 0.599039 O\n0.586000 0.051454 0.186239 O\n0.823692 0.948547 0.813760 O\n0.914000 0.313761 0.448546 O\n0.676306 0.686240 0.551453 O\n0.413999 0.948547 0.813760 O\n0.176307 0.051454 0.186240 O\n0.085999 0.686240 0.551454 O\n0.750000 0.099039 0.400961 O\n0.091832 0.627506 0.188829 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 308.1370649090409,
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"formula_full": "Sr4 Sb4 O14",
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{
"id": "jvasp-58909",
"created_at": "2022-09-04T14:37:01.450221Z",
"updated_at": "2022-09-04T14:37:01.450239Z",
"structure_string": "Zr6 Co1 Cl15\n1.0\n8.347622 -0.000000 -2.951330\n-4.173811 7.229253 -2.951330\n0.000000 0.000000 8.853990\nZr Co Cl\n6 1 15\ndirect\n-0.000000 0.241308 0.241308 Zr\n0.758692 -0.000000 0.758692 Zr\n-0.000000 0.758692 0.758692 Zr\n0.241308 0.241308 -0.000000 Zr\n0.758692 0.758692 -0.000000 Zr\n0.241308 -0.000000 0.241308 Zr\n0.000000 0.000000 0.000000 Co\n0.750595 0.249405 -0.000000 Cl\n0.750595 0.750595 0.501190 Cl\n-0.000000 0.750595 0.249405 Cl\n0.750595 0.000000 0.249405 Cl\n-0.000000 0.249405 0.750595 Cl\n0.249405 0.498810 0.249405 Cl\n0.249405 -0.000000 0.750595 Cl\n0.498810 0.249405 0.249405 Cl\n0.750595 0.501190 0.750595 Cl\n0.501190 0.750595 0.750595 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.500000 0.500000 -0.000000 Cl\n0.249405 0.249405 0.498810 Cl\n0.249405 0.750595 -0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:45.258648Z",
"updated_at": "2022-09-04T14:36:45.258674Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n8.253265 0.002951 -0.327209\n-0.340557 8.246237 -0.327209\n0.002830 0.002951 8.259749\nK Na Fe Cl\n6 2 2 12\ndirect\n0.371179 0.750000 0.128821 K\n0.128821 0.371179 0.750000 K\n0.750000 0.128821 0.371179 K\n0.628821 0.250000 0.871179 K\n0.871179 0.628821 0.250000 K\n0.250000 0.871179 0.628821 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210514 0.544712 0.419905 Cl\n0.955289 0.289486 0.080094 Cl\n0.080094 0.955289 0.289486 Cl\n0.289486 0.080094 0.955288 Cl\n0.789486 0.455288 0.580095 Cl\n0.580095 0.789486 0.455288 Cl\n0.455288 0.580095 0.789486 Cl\n0.044712 0.710514 0.919906 Cl\n0.919906 0.044712 0.710514 Cl\n0.710514 0.919906 0.044712 Cl\n0.419906 0.210514 0.544712 Cl\n0.544712 0.419906 0.210514 Cl\n",
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{
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"created_at": "2022-09-04T14:36:51.740459Z",
"updated_at": "2022-09-04T14:36:51.740477Z",
"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.9149305965409065,
"density_atomic": 0.06147711700022989,
"volume": 357.85672903167745,
"volume_molar": 9.79574360973609,
"formula_full": "Ba6 B4 O12",
"formula_reduced": "Ba3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.224303097878788,
"spacegroup": 167
}
]
}