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{
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{
"id": "jvasp-11344",
"created_at": "2022-09-04T14:37:19.249282Z",
"updated_at": "2022-09-04T14:37:19.249307Z",
"structure_string": "Al2 Sb2 O6\n1.0\n1.756026 -3.041527 0.000000\n1.756026 3.041527 -0.000000\n-0.000000 -0.000000 12.672912\nAl Sb O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666668 0.333334 0.750000 Sb\n0.333334 0.666668 0.250000 Sb\n0.333334 0.666668 0.434874 O\n0.666668 0.333334 0.934874 O\n0.666668 0.333334 0.565126 O\n0.333334 0.666668 0.065126 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Br-Se",
"density": 3.649835597811827,
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"volume": 605.3456541037394,
"volume_molar": 20.252648541483282,
"formula_full": "Al2 Se2 Br14",
"formula_reduced": "AlSeBr7",
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"spacegroup": 7
},
{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Cl-Se",
"density": 2.379265597957339,
"density_atomic": 0.03641623411057772,
"volume": 494.285047304537,
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"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
"formula_anonymous": "ABC7",
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"spacegroup": 1
},
{
"id": "jvasp-30068",
"created_at": "2022-09-04T14:38:09.004398Z",
"updated_at": "2022-09-04T14:38:09.004425Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.489025 4.509024 -0.810689\n-2.533301 4.508586 0.530071\n-0.032830 -0.013310 7.383734\nAl Si H O\n2 2 4 9\ndirect\n0.797284 0.194587 0.480701 Al\n0.126177 0.536975 0.478276 Al\n0.333419 0.343090 0.089783 Si\n0.675997 0.657704 0.091624 Si\n0.209901 0.920011 0.326398 H\n0.237743 0.108123 0.739534 H\n0.553175 0.456531 0.737920 H\n0.862247 0.769559 0.734072 H\n0.129953 0.206142 0.608602 O\n0.022221 0.919943 0.326182 O\n0.964183 0.570558 0.995244 O\n0.404829 0.303200 0.316037 O\n0.503668 0.495577 0.994971 O\n0.785440 0.541916 0.317525 O\n0.513697 0.435796 0.608262 O\n0.431603 0.024700 0.018856 O\n0.897175 0.818879 0.613104 O\n",
"nsites": 17,
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"elements": [
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"H",
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],
"chemical_system": "Al-H-O-Si",
"density": 2.5670682763685035,
"density_atomic": 0.10179994791424594,
"volume": 166.99419153259714,
"volume_molar": 5.915661926539414,
"formula_full": "Al2 Si2 H4 O9",
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"formula_anonymous": "A2B2C4D9",
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{
"id": "jvasp-5839",
"created_at": "2022-09-04T14:36:14.659129Z",
"updated_at": "2022-09-04T14:36:14.659157Z",
"structure_string": "Al2 Si2 Te6\n1.0\n3.465173 -6.001856 0.000000\n3.465173 6.001856 0.000000\n0.000000 0.000000 7.156463\nAl Si Te\n2 2 6\ndirect\n0.333332 0.666667 0.499965 Al\n0.666667 0.333332 0.500034 Al\n-0.000000 -0.000000 0.661176 Si\n-0.000000 -0.000000 0.338824 Si\n0.355257 0.355236 0.249612 Te\n-0.000021 0.644743 0.249612 Te\n0.644763 0.000020 0.249612 Te\n0.000020 0.355257 0.750388 Te\n0.644742 0.644763 0.750388 Te\n0.355237 -0.000021 0.750388 Te\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.885200895102251,
"density_atomic": 0.033593950729213964,
"volume": 297.67263995251983,
"volume_molar": 17.926265381948742,
"formula_full": "Al2 Si2 Te6",
"formula_reduced": "AlSiTe3",
"formula_anonymous": "ABC3",
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"spacegroup": 162
},
{
"id": "jvasp-12160",
"created_at": "2022-09-04T14:36:56.952674Z",
"updated_at": "2022-09-04T14:36:56.952694Z",
"structure_string": "Al2 Si4 O11\n1.0\n2.670256 4.602355 -0.570601\n-2.479731 4.603478 0.383962\n-0.067179 0.003408 9.466700\nAl Si O\n2 4 11\ndirect\n0.312236 0.374911 -0.000191 Al\n0.687765 0.625088 0.000191 Al\n0.266294 0.745609 0.702236 Si\n0.733707 0.254391 0.297764 Si\n0.911593 0.452814 0.700869 Si\n0.088408 0.547185 0.299131 Si\n0.901153 0.415496 0.367586 O\n0.098848 0.584503 0.632414 O\n0.439985 0.339091 0.368228 O\n0.560016 0.660909 0.631772 O\n0.616402 0.393498 0.124991 O\n0.948400 0.476754 0.874328 O\n0.037819 0.107161 0.675916 O\n0.383598 0.606501 0.875009 O\n0.500000 -0.000001 0.000000 O\n0.051601 0.523245 0.125672 O\n0.962181 0.892838 0.324084 O\n",
"nsites": 17,
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"elements": [
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"Si",
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],
"chemical_system": "Al-O-Si",
"density": 2.536198919748494,
"density_atomic": 0.07585394458809466,
"volume": 224.11491046792793,
"volume_molar": 7.939126689721526,
"formula_full": "Al2 Si4 O11",
"formula_reduced": "Al2Si4O11",
"formula_anonymous": "A2B4C11",
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"spacegroup": 2
},
{
"id": "jvasp-9645",
"created_at": "2022-09-04T14:37:27.472622Z",
"updated_at": "2022-09-04T14:37:27.472645Z",
"structure_string": "Al2 Sn4 O8\n1.0\n5.751144 0.334241 3.701485\n2.187401 5.329411 3.701485\n0.468493 0.334241 6.823280\nAl Sn O\n2 4 8\ndirect\n0.637116 0.637117 0.637119 Al\n0.362882 0.362883 0.362884 Al\n-0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000001 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.274014 0.763509 0.763511 O\n0.236490 0.236490 0.725986 O\n0.236490 0.725985 0.236491 O\n0.262588 0.262589 0.262589 O\n0.763509 0.763509 0.274016 O\n0.725985 0.236490 0.236491 O\n0.763509 0.274014 0.763511 O\n0.737410 0.737411 0.737413 O\n",
"nsites": 14,
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"formula_full": "Al2 Sn4 O8",
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"spacegroup": 166
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{
"id": "jvasp-58105",
"created_at": "2022-09-04T14:37:34.146460Z",
"updated_at": "2022-09-04T14:37:34.146486Z",
"structure_string": "Al2 Sn4 O8\n1.0\n5.666800 0.021237 3.154210\n1.863987 5.351507 3.154210\n0.029768 0.021237 6.485428\nAl Sn O\n2 4 8\ndirect\n0.623382 0.623383 0.623381 Al\n0.376618 0.376619 0.376618 Al\n0.000000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.282925 0.736378 0.736376 O\n0.263624 0.263624 0.717075 O\n0.263624 0.717076 0.263623 O\n0.260819 0.260820 0.260819 O\n0.736377 0.736378 0.282925 O\n0.717075 0.263624 0.263623 O\n0.736377 0.282926 0.736376 O\n0.739181 0.739182 0.739180 O\n",
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"elements": [
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"density_atomic": 0.07155100295361028,
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"formula_full": "Al2 Sn4 O8",
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{
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"created_at": "2022-09-04T14:37:06.724683Z",
"updated_at": "2022-09-04T14:37:06.724717Z",
"structure_string": "Al2 Tc1 Au1\n1.0\n-10.517770 1.996494 -2.812175\n-3.075649 0.678158 -3.362285\n-3.853336 -1.521469 -2.015294\nAl Tc Au\n2 1 1\ndirect\n0.762944 -0.014223 -0.014220 Al\n0.237056 0.014220 0.014221 Al\n0.000000 0.000000 0.000000 Tc\n0.500000 -0.000001 0.000001 Au\n",
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"density": 9.47327503318866,
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"formula_full": "Al2 Tc1 Au1",
"formula_reduced": "Al2TcAu",
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"spacegroup": 12
},
{
"id": "jvasp-80616",
"created_at": "2022-09-04T14:37:14.797417Z",
"updated_at": "2022-09-04T14:37:14.797445Z",
"structure_string": "Al2 Tc1 Ir1\n1.0\n-7.886525 -3.675496 -6.014766\n-5.280406 -3.045001 -0.740604\n-3.080503 0.926156 -2.993638\nAl Tc Ir\n2 1 1\ndirect\n0.753401 0.990206 0.996190 Al\n0.246598 0.009795 0.003812 Al\n0.000000 0.000000 0.000000 Tc\n0.500001 -0.000000 -0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:36:39.941111Z",
"updated_at": "2022-09-04T14:36:39.941131Z",
"structure_string": "Al2 Tc1 Pd1\n1.0\n3.731747 0.000000 2.154525\n1.243916 3.518324 2.154525\n0.000000 0.000000 4.309049\nAl Tc Pd\n2 1 1\ndirect\n0.750002 0.749999 0.750001 Al\n0.250001 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Tc\n0.500001 0.499999 0.500001 Pd\n",
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{
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"created_at": "2022-09-04T14:37:51.814873Z",
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"structure_string": "Al2 Tc1 Pd1\n1.0\n-8.657696 -0.000000 -4.998523\n-5.586817 -1.235467 -0.320395\n-4.165767 2.783872 -2.781727\nAl Tc Pd\n2 1 1\ndirect\n0.743702 0.000001 0.000001 Al\n0.256297 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Tc\n0.499999 0.000001 0.000000 Pd\n",
"nsites": 4,
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"formula_full": "Al2 Tc1 Pd1",
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}
]
}