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{
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"results": [
{
"id": "jvasp-33078",
"created_at": "2022-09-04T14:37:08.722453Z",
"updated_at": "2022-09-04T14:37:08.722473Z",
"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
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{
"id": "jvasp-9876",
"created_at": "2022-09-04T14:38:04.012782Z",
"updated_at": "2022-09-04T14:38:04.012811Z",
"structure_string": "Ca4 Al2 Bi2 O10\n1.0\n5.638342 0.001978 0.012320\n-0.002088 5.982553 -0.000935\n-2.595727 -2.990955 7.751671\nCa Al Bi O\n4 2 2 10\ndirect\n0.832713 0.390523 0.757832 Ca\n0.587613 0.169770 0.289353 Ca\n0.087607 0.618850 0.289361 Ca\n0.332691 0.866570 0.757832 Ca\n0.725412 0.821617 0.515795 Al\n0.225418 0.193423 0.515788 Al\n0.477769 0.490225 0.994991 Bi\n0.977761 0.004026 0.994998 Bi\n0.643445 0.165031 0.869425 O\n0.885884 0.641942 0.034514 O\n0.213619 0.275986 0.336337 O\n0.868421 0.748029 0.702224 O\n0.418316 0.937063 0.492446 O\n0.368408 0.453450 0.702214 O\n0.918324 0.054624 0.492445 O\n0.143452 0.203652 0.869440 O\n0.713620 0.559607 0.336344 O\n0.385877 0.891823 0.034513 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.06879352064623936,
"volume": 261.65254853814463,
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"spacegroup": 9
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{
"id": "jvasp-97524",
"created_at": "2022-09-04T14:36:19.944902Z",
"updated_at": "2022-09-04T14:36:19.944923Z",
"structure_string": "Al6 Bi10 Cl24\n1.0\n10.304841 0.010848 6.344566\n3.549737 9.674152 6.344566\n0.015518 0.010848 12.101364\nAl Bi Cl\n6 10 24\ndirect\n0.750000 0.224874 0.275126 Al\n0.250000 0.775126 0.724874 Al\n0.775126 0.724874 0.250000 Al\n0.224874 0.275126 0.750000 Al\n0.724874 0.250000 0.775126 Al\n0.275126 0.750000 0.224874 Al\n0.087967 0.250000 0.412033 Bi\n0.912033 0.750000 0.587967 Bi\n0.829412 0.829412 0.829412 Bi\n0.412033 0.087967 0.250000 Bi\n0.750000 0.587967 0.912033 Bi\n0.250000 0.412033 0.087967 Bi\n0.170588 0.170588 0.170588 Bi\n0.670588 0.670588 0.670588 Bi\n0.587968 0.912033 0.750000 Bi\n0.329412 0.329412 0.329412 Bi\n0.696695 0.267771 0.108991 Cl\n0.573245 0.194253 0.462416 Cl\n0.232229 0.803305 0.391010 Cl\n0.305748 0.926755 0.037585 Cl\n0.391010 0.232229 0.803305 Cl\n0.803305 0.391010 0.232229 Cl\n0.608991 0.767771 0.196695 Cl\n0.891010 0.303305 0.732229 Cl\n0.426756 0.805748 0.537584 Cl\n0.805748 0.537585 0.426756 Cl\n0.926755 0.037585 0.305748 Cl\n0.108991 0.696695 0.267771 Cl\n0.767771 0.196695 0.608990 Cl\n0.462416 0.573245 0.194253 Cl\n0.732229 0.891010 0.303305 Cl\n0.303305 0.732229 0.891009 Cl\n0.037585 0.305748 0.926755 Cl\n0.962416 0.694252 0.073245 Cl\n0.196695 0.608990 0.767771 Cl\n0.194253 0.462416 0.573245 Cl\n0.267771 0.108991 0.696695 Cl\n0.694252 0.073245 0.962415 Cl\n0.073245 0.962416 0.694252 Cl\n0.537585 0.426756 0.805748 Cl\n",
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],
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"volume": 1204.5098958446804,
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"formula_full": "Al6 Bi10 Cl24",
"formula_reduced": "Al3Bi5Cl12",
"formula_anonymous": "A3B5C12",
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"spacegroup": 167
},
{
"id": "jvasp-32680",
"created_at": "2022-09-04T14:37:05.145751Z",
"updated_at": "2022-09-04T14:37:05.145771Z",
"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n9.560944 -0.033282 -3.033233\n-5.129625 8.068440 -3.033231\n0.018356 0.033281 10.030544\nAl Bi S Cl\n4 4 4 16\ndirect\n0.976332 0.709229 0.124804 Al\n0.290771 0.415576 0.267104 Al\n0.584424 0.851528 0.875196 Al\n0.148472 0.023668 0.732896 Al\n0.932576 0.213301 0.406662 Bi\n0.474086 0.067424 0.280723 Bi\n0.806636 0.525914 0.593338 Bi\n0.786699 0.193363 0.719277 Bi\n0.566484 0.263615 0.585759 S\n0.677855 0.980726 0.414241 S\n0.019274 0.433515 0.697129 S\n0.736384 0.322145 0.302871 S\n0.589622 0.634055 0.777425 Cl\n0.085625 0.775398 0.582447 Cl\n0.187803 0.410378 0.044432 Cl\n0.365945 0.143371 0.955567 Cl\n0.192952 0.503179 0.417553 Cl\n0.496821 0.914375 0.689773 Cl\n0.920841 0.969098 0.744378 Cl\n0.224601 0.807048 0.310227 Cl\n0.224721 0.176464 0.255622 Cl\n0.196188 0.179780 0.621757 Cl\n0.558022 0.574432 0.378242 Cl\n0.030902 0.775279 0.951743 Cl\n0.820219 0.441977 0.016408 Cl\n0.425568 0.803812 0.983592 Cl\n0.823536 0.079159 0.048257 Cl\n0.856629 0.812197 0.222574 Cl\n",
"nsites": 28,
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{
"id": "jvasp-33040",
"created_at": "2022-09-04T14:37:34.034216Z",
"updated_at": "2022-09-04T14:37:34.034255Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n9.686879 -0.029973 -3.064041\n-5.205542 8.169463 -3.064098\n0.016537 0.029965 10.159943\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.145576 0.020612 0.730790 Al\n0.979388 0.710178 0.124964 Al\n0.289821 0.414785 0.269209 Al\n0.585216 0.854424 0.875035 Al\n0.787887 0.190069 0.721272 Bi\n0.468797 0.066615 0.278729 Bi\n0.809933 0.531204 0.597818 Bi\n0.933386 0.212114 0.402182 Bi\n0.735468 0.327544 0.294657 Se\n0.672457 0.967114 0.407924 Se\n0.032887 0.440810 0.705342 Se\n0.559190 0.264533 0.592077 Se\n0.194117 0.503388 0.417149 Cl\n0.554280 0.571285 0.382275 Cl\n0.032997 0.778484 0.955349 Cl\n0.360358 0.141015 0.950920 Cl\n0.827996 0.445721 0.017006 Cl\n0.858985 0.809905 0.219342 Cl\n0.086239 0.776968 0.582851 Cl\n0.223033 0.805883 0.309271 Cl\n0.922354 0.967004 0.745487 Cl\n0.190095 0.409437 0.049080 Cl\n0.189010 0.172004 0.617725 Cl\n0.221517 0.176868 0.254513 Cl\n0.590564 0.639644 0.780658 Cl\n0.496613 0.913761 0.690728 Cl\n0.823133 0.077646 0.044650 Cl\n0.428715 0.810990 0.982995 Cl\n",
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],
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"density": 3.772219831838578,
"density_atomic": 0.03481630293937638,
"volume": 804.2209435262206,
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"formula_full": "Al4 Bi4 Se4 Cl16",
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{
"id": "jvasp-51284",
"created_at": "2022-09-04T14:37:02.925364Z",
"updated_at": "2022-09-04T14:37:02.925383Z",
"structure_string": "Al1 In1 B1\n1.0\n0.000000 3.017458 3.017458\n3.017458 0.000000 3.017458\n3.017458 3.017458 -0.000000\nAl In B\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 B\n",
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{
"id": "jvasp-49565",
"created_at": "2022-09-04T14:37:19.366214Z",
"updated_at": "2022-09-04T14:37:19.366241Z",
"structure_string": "Al4 Bi6 O18\n1.0\n-5.257377 -0.001701 0.000586\n2.627052 5.038382 -0.028510\n0.001132 -0.805840 -13.808980\nAl Bi O\n4 6 18\ndirect\n0.970422 0.919086 0.756128 Al\n0.629687 0.247122 0.107760 Al\n0.617242 0.246302 0.607735 Al\n0.948673 0.919288 0.256136 Al\n0.333351 0.679760 0.149645 Bi\n0.697324 0.355390 0.849249 Bi\n0.019834 0.038166 0.487445 Bi\n0.657743 0.355379 0.349057 Bi\n0.346177 0.679082 0.649802 Bi\n0.018046 0.038076 0.987487 Bi\n0.737412 0.760135 0.865722 O\n0.214964 0.018924 0.646804 O\n0.374977 0.925886 0.029712 O\n0.987367 0.193777 0.345223 O\n0.653428 0.545228 0.686770 O\n0.335985 0.061591 0.210075 O\n0.989483 0.408162 0.561200 O\n0.892322 0.546177 0.186940 O\n0.123250 0.672906 0.777744 O\n0.206279 0.193635 0.845084 O\n0.804127 0.019946 0.147146 O\n0.477481 0.354784 0.503439 O\n0.549597 0.673115 0.277754 O\n0.419179 0.408805 0.061219 O\n0.022786 0.760435 0.366012 O\n0.725156 0.061148 0.710001 O\n0.551189 0.924833 0.529731 O\n0.878158 0.356114 0.003568 O\n",
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{
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"structure_string": "Al8 Bi4 O18\n1.0\n5.750568 0.000000 0.000000\n0.000000 7.742160 0.000000\n0.000000 -0.000000 8.228629\nAl Bi O\n8 4 18\ndirect\n0.500000 0.147963 0.838046 Al\n0.500000 0.852037 0.161954 Al\n0.500000 0.647963 0.661954 Al\n0.500000 0.352037 0.338046 Al\n0.260323 0.000000 0.500000 Al\n0.739678 0.500000 0.000000 Al\n0.739678 0.000000 0.500000 Al\n0.260323 0.500000 0.000000 Al\n0.000000 0.165681 0.167453 Bi\n0.000000 0.834319 0.832547 Bi\n0.000000 0.665681 0.332547 Bi\n0.000000 0.334319 0.667453 Bi\n0.250676 0.623982 0.792755 O\n0.250676 0.376018 0.207245 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.749324 0.623982 0.792755 O\n0.749324 0.376018 0.207245 O\n0.250676 0.123982 0.707245 O\n0.250676 0.876018 0.292755 O\n0.000000 0.855355 0.565792 O\n0.500000 0.861760 0.585566 O\n0.500000 0.638240 0.085566 O\n0.500000 0.361760 0.914434 O\n0.000000 0.144645 0.434208 O\n0.749324 0.876018 0.292755 O\n0.000000 0.644645 0.065792 O\n0.000000 0.355355 0.934208 O\n0.500000 0.138240 0.414434 O\n0.749324 0.123982 0.707245 O\n",
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{
"id": "jvasp-34269",
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"updated_at": "2022-09-04T14:36:32.337754Z",
"structure_string": "Al2 Bi2 O6\n1.0\n4.678646 -0.014065 2.760140\n1.569597 4.407567 2.760145\n-0.019999 -0.014057 5.432068\nAl Bi O\n2 2 6\ndirect\n0.721247 0.721246 0.721246 Al\n0.221246 0.221247 0.221246 Al\n0.991891 0.991887 0.991891 Bi\n0.491890 0.491888 0.491891 Bi\n0.451422 0.918480 0.013464 O\n0.951423 0.513463 0.418480 O\n0.013464 0.451421 0.918481 O\n0.513464 0.418479 0.951421 O\n0.418481 0.951421 0.513464 O\n0.918481 0.013462 0.451420 O\n",
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"formula_full": "Al2 Bi2 O6",
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"spacegroup": 161
},
{
"id": "jvasp-19289",
"created_at": "2022-09-04T14:37:08.059524Z",
"updated_at": "2022-09-04T14:37:08.059549Z",
"structure_string": "Al4 Bi4 O14\n1.0\n6.234457 0.000007 3.599479\n2.078164 5.877870 3.599472\n0.000022 0.000008 7.198918\nAl Bi O\n4 4 14\ndirect\n0.500006 0.999980 0.500007 Al\n0.999980 0.500007 0.500006 Al\n0.500006 0.500007 0.999981 Al\n0.500007 0.500007 0.500007 Al\n-0.000001 0.500003 -0.000002 Bi\n0.500005 -0.000000 -0.000002 Bi\n-0.000001 0.000000 0.500003 Bi\n-0.000000 -0.000001 -0.000002 Bi\n0.587252 0.162748 0.162749 O\n0.162748 0.162748 0.587254 O\n0.587250 0.587251 0.162750 O\n0.837272 0.412726 0.412729 O\n0.412725 0.837275 0.412724 O\n0.412728 0.412726 0.837273 O\n0.412724 0.837277 0.837275 O\n0.837274 0.412724 0.837276 O\n0.162749 0.587250 0.587252 O\n0.587250 0.162750 0.587250 O\n0.374998 0.374999 0.374999 O\n0.624998 0.625004 0.625002 O\n0.837275 0.837274 0.412724 O\n0.162748 0.587253 0.162747 O\n",
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{
"id": "jvasp-19349",
"created_at": "2022-09-04T14:38:13.347345Z",
"updated_at": "2022-09-04T14:38:13.347368Z",
"structure_string": "Al4 Bi4 O12\n1.0\n5.371684 -0.000000 0.000000\n0.000000 5.411138 0.000000\n0.000000 0.000000 9.409076\nAl Bi O\n4 4 12\ndirect\n0.957023 0.029132 0.750000 Al\n0.457023 0.470868 0.250000 Al\n0.542976 0.529132 0.750000 Al\n0.042976 0.970868 0.250000 Al\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.664548 0.211259 0.750000 O\n0.164548 0.288741 0.250000 O\n0.624295 0.368820 0.100778 O\n0.124295 0.131180 0.899222 O\n0.875704 0.868820 0.399222 O\n0.124295 0.131180 0.600778 O\n0.375705 0.631180 0.899222 O\n0.875704 0.868820 0.100778 O\n0.335452 0.788741 0.250000 O\n0.624295 0.368820 0.399222 O\n0.375705 0.631180 0.600778 O\n0.835451 0.711259 0.750000 O\n",
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"density_atomic": 0.07312804325371183,
"volume": 273.492891511012,
"volume_molar": 8.235063447693616,
"formula_full": "Al4 Bi4 O12",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.6677675200000002,
"spacegroup": 62
},
{
"id": "jvasp-8575",
"created_at": "2022-09-04T14:37:06.453638Z",
"updated_at": "2022-09-04T14:37:06.453663Z",
"structure_string": "Al1 Bi1 O3\n1.0\n3.783549 -0.000000 -0.000000\n0.000000 3.783549 -0.000000\n0.000000 0.000000 3.783549\nAl Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 8.70579404099016,
"density_atomic": 0.09231492388159052,
"volume": 54.16242347134841,
"volume_molar": 6.523474760943759,
"formula_full": "Al1 Bi1 O3",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.63727552,
"spacegroup": 221
}
]
}