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{
"id": "jvasp-50899",
"created_at": "2022-09-04T14:37:10.038656Z",
"updated_at": "2022-09-04T14:37:10.038682Z",
"structure_string": "Ce3 Th2 O9\n1.0\n3.917414 -0.001112 -0.001389\n-1.956028 6.570106 0.005371\n-1.956288 -1.797689 8.411253\nCe Th O\n3 2 9\ndirect\n0.004021 0.997635 0.012449 Ce\n0.611883 0.429854 0.795948 Ce\n0.187816 0.792868 0.584814 Ce\n0.802978 0.198828 0.409165 Th\n0.390234 0.588375 0.194119 Th\n0.129309 0.319830 0.940782 O\n0.056018 0.465271 0.648821 O\n0.359544 0.147954 0.573172 O\n0.772908 0.789620 0.758284 O\n0.639947 0.846030 0.435912 O\n0.253082 0.245343 0.262860 O\n0.943544 0.543495 0.345631 O\n0.844803 0.643246 0.048390 O\n0.542891 0.951745 0.136072 O\n",
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{
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"structure_string": "Rb6 Mo4 Br18\n1.0\n3.730938 -6.462175 -0.000000\n3.730938 6.462175 0.000000\n-0.000000 0.000000 18.103093\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.930835 Rb\n0.666667 0.333333 0.430835 Rb\n0.333333 0.666667 0.569165 Rb\n0.666667 0.333333 0.069165 Rb\n0.333333 0.666667 0.328299 Mo\n0.666667 0.333333 0.828299 Mo\n0.333333 0.666667 0.171701 Mo\n0.666667 0.333333 0.671701 Mo\n0.170852 0.341704 0.409828 Br\n-0.009108 0.495446 0.250000 Br\n0.495446 0.504554 0.750000 Br\n0.495446 -0.009108 0.750000 Br\n0.504554 0.009108 0.250000 Br\n0.504554 0.495446 0.250000 Br\n0.009108 0.504554 0.750000 Br\n0.829149 0.658297 0.909828 Br\n0.170852 0.341704 0.090171 Br\n0.658297 0.829149 0.090171 Br\n0.170852 0.829149 0.090171 Br\n0.658297 0.829149 0.409828 Br\n0.341704 0.170852 0.909828 Br\n0.829149 0.658297 0.590171 Br\n0.341704 0.170852 0.590171 Br\n0.829149 0.170852 0.590171 Br\n0.829149 0.170852 0.909828 Br\n0.170852 0.829149 0.409828 Br\n",
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{
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"created_at": "2022-09-04T14:37:14.090678Z",
"updated_at": "2022-09-04T14:37:14.090700Z",
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{
"id": "jvasp-14047",
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"updated_at": "2022-09-04T14:37:07.249886Z",
"structure_string": "Rb6 Mo4 Cl18\n1.0\n3.538466 -6.128803 0.000000\n3.538466 6.128803 -0.000000\n0.000000 0.000000 17.249936\nRb Mo Cl\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333334 0.666668 0.928426 Rb\n0.666668 0.333334 0.428426 Rb\n0.333334 0.666668 0.571574 Rb\n0.666668 0.333334 0.071574 Rb\n0.333334 0.666668 0.330163 Mo\n0.666668 0.333334 0.830163 Mo\n0.333334 0.666668 0.169837 Mo\n0.666668 0.333334 0.669837 Mo\n0.656040 0.828020 0.409411 Cl\n0.502673 0.497328 0.250000 Cl\n0.497328 -0.005344 0.750000 Cl\n0.005345 0.502673 0.750000 Cl\n-0.005344 0.497328 0.250000 Cl\n0.502673 0.005345 0.250000 Cl\n0.497328 0.502673 0.750000 Cl\n0.343962 0.171981 0.909411 Cl\n0.656040 0.828020 0.090589 Cl\n0.171981 0.828020 0.090589 Cl\n0.171981 0.343962 0.090589 Cl\n0.171981 0.828020 0.409411 Cl\n0.828020 0.171981 0.909411 Cl\n0.343962 0.171981 0.590589 Cl\n0.828020 0.171981 0.590589 Cl\n0.828020 0.656040 0.590589 Cl\n0.828020 0.656040 0.909411 Cl\n0.171981 0.343962 0.409411 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:35.928169Z",
"structure_string": "K6 Mo4 Cl18\n1.0\n3.503182 -6.067689 -0.000000\n3.503182 6.067689 0.000000\n-0.000000 0.000000 16.954665\nK Mo Cl\n6 4 18\ndirect\n0.666667 0.333333 0.433620 K\n0.333333 0.666667 0.566380 K\n0.333333 0.666667 0.933620 K\n0.666667 0.333333 0.066380 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.830964 Mo\n0.333333 0.666667 0.169036 Mo\n0.333333 0.666667 0.330964 Mo\n0.666667 0.333333 0.669037 Mo\n0.785154 0.128166 0.589272 Cl\n0.656987 0.785154 0.089272 Cl\n0.871833 0.656987 0.589272 Cl\n0.214845 0.871833 0.410728 Cl\n0.006177 0.459528 0.750000 Cl\n0.540471 0.546649 0.750000 Cl\n0.453351 -0.006178 0.750000 Cl\n0.459528 0.453350 0.250000 Cl\n0.343013 0.214845 0.910728 Cl\n-0.006178 0.540472 0.250000 Cl\n0.214845 0.871833 0.089272 Cl\n0.128166 0.343013 0.089272 Cl\n0.656987 0.785154 0.410728 Cl\n0.128166 0.343013 0.410728 Cl\n0.785154 0.128166 0.910728 Cl\n0.546649 0.006177 0.250000 Cl\n0.343013 0.214845 0.589272 Cl\n0.871833 0.656987 0.910728 Cl\n",
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{
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"created_at": "2022-09-04T14:38:29.938433Z",
"updated_at": "2022-09-04T14:38:29.938459Z",
"structure_string": "Zn6 Mo4 O18\n1.0\n0.000000 7.817503 0.149818\n7.167960 0.000000 0.000000\n0.000000 -3.774702 -7.508180\nZn Mo O\n6 4 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.155863 0.250000 0.798934 Zn\n0.844137 0.750000 0.201066 Zn\n0.341584 0.250000 0.242204 Zn\n0.658416 0.750000 0.757795 Zn\n0.445857 0.750000 0.278204 Mo\n0.554143 0.250000 0.721796 Mo\n0.844869 0.250000 0.302764 Mo\n0.155131 0.750000 0.697236 Mo\n0.569156 0.750000 0.146439 O\n0.884148 0.450547 0.197510 O\n0.115851 0.950547 0.802490 O\n0.115851 0.549453 0.802490 O\n0.884148 0.049453 0.197510 O\n0.618497 0.750000 0.507577 O\n0.381503 0.250000 0.492422 O\n0.430844 0.250000 0.853560 O\n0.993230 0.750000 0.464681 O\n0.293500 0.950854 0.225391 O\n0.293500 0.549146 0.225391 O\n0.706500 0.049146 0.774609 O\n0.104497 0.250000 0.008371 O\n0.006770 0.250000 0.535318 O\n0.393131 0.750000 0.723424 O\n0.606868 0.250000 0.276575 O\n0.706500 0.450854 0.774609 O\n0.895502 0.750000 0.991628 O\n",
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{
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"created_at": "2022-09-04T14:38:30.696802Z",
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"structure_string": "Y4 Al18 Co6\n1.0\n7.379832 -0.003156 0.000000\n-3.611362 6.435837 0.000000\n0.000000 -0.000000 9.372330\nY Al Co\n4 18 6\ndirect\n0.006131 0.328344 0.750000 Y\n0.328344 0.006131 0.750000 Y\n0.671656 0.993869 0.250000 Y\n0.993869 0.671656 0.250000 Y\n0.998356 0.335040 0.070166 Al\n0.001644 0.664960 0.570166 Al\n0.335041 0.998356 0.429834 Al\n0.664959 0.001644 0.929834 Al\n0.998356 0.335040 0.429834 Al\n0.664959 0.001644 0.570166 Al\n0.124368 0.124368 0.250000 Al\n0.661749 0.446507 0.750000 Al\n0.875632 0.875632 0.750000 Al\n0.332464 0.332464 0.545058 Al\n0.335041 0.998356 0.070166 Al\n0.667536 0.667536 0.045058 Al\n0.001644 0.664960 0.929834 Al\n0.667536 0.667536 0.454942 Al\n0.553493 0.338251 0.250000 Al\n0.446507 0.661749 0.750000 Al\n0.338251 0.553493 0.250000 Al\n0.332464 0.332464 0.954942 Al\n0.000000 0.000000 0.000000 Co\n0.329196 0.670804 0.000000 Co\n0.670804 0.329195 0.500000 Co\n0.670804 0.329195 0.000000 Co\n0.329196 0.670804 0.500000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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"structure_string": "Er4 Al18 Pd6\n1.0\n7.626344 0.008253 0.000000\n-3.772946 6.627674 0.000000\n0.000000 -0.000000 9.449468\nEr Al Pd\n4 18 6\ndirect\n0.994440 0.669855 0.250000 Er\n0.005558 0.330144 0.750000 Er\n0.669854 0.994441 0.250000 Er\n0.330144 0.005558 0.750000 Er\n0.452657 0.662772 0.750000 Al\n0.547342 0.337227 0.250000 Al\n0.662772 0.452657 0.750000 Al\n0.337227 0.547342 0.250000 Al\n0.332915 0.332915 0.937816 Al\n0.667083 0.667084 0.062184 Al\n0.667083 0.667084 0.437816 Al\n0.332915 0.332915 0.562184 Al\n0.334838 0.999928 0.076867 Al\n0.665161 0.000071 0.576867 Al\n0.999928 0.334838 0.423133 Al\n0.334838 0.999928 0.423133 Al\n0.000070 0.665161 0.576867 Al\n0.000070 0.665161 0.923133 Al\n0.999928 0.334838 0.076867 Al\n0.871604 0.871604 0.750000 Al\n0.128395 0.128395 0.250000 Al\n0.665161 0.000071 0.923133 Al\n0.000000 0.000000 0.000000 Pd\n0.671639 0.328359 -0.000000 Pd\n0.328359 0.671640 -0.000000 Pd\n0.328359 0.671640 0.500000 Pd\n0.671639 0.328359 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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"structure_string": "Yb3 Ga9 Pt2\n1.0\n7.800847 0.025777 -2.375024\n-0.827795 4.040302 -7.034581\n-0.002042 -0.025777 8.154382\nYb Ga Pt\n3 9 2\ndirect\n0.500001 0.500000 0.000000 Yb\n0.195841 0.195841 0.000000 Yb\n0.804160 0.804159 0.000001 Yb\n0.643490 0.363157 0.280333 Ga\n0.356511 0.636842 0.719667 Ga\n0.082824 0.363156 0.719667 Ga\n0.917178 0.636843 0.280334 Ga\n0.529034 0.159624 0.369410 Ga\n0.470967 0.840376 0.630590 Ga\n0.790214 0.159624 0.630590 Ga\n0.209787 0.840376 0.369410 Ga\n0.000000 0.499999 0.500000 Ga\n0.190937 -0.000000 0.190937 Pt\n0.809063 -0.000000 0.809063 Pt\n",
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{
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"created_at": "2022-09-04T14:38:35.832456Z",
"updated_at": "2022-09-04T14:38:35.832467Z",
"structure_string": "Rb6 Nb4 Br18\n1.0\n3.801969 -6.585204 0.000000\n3.801969 6.585204 -0.000000\n-0.000000 0.000000 17.758921\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.070671 Rb\n0.666667 0.333333 0.570671 Rb\n0.666667 0.333333 0.929329 Rb\n0.333333 0.666667 0.429329 Rb\n0.333333 0.666667 0.673491 Nb\n0.666667 0.333333 0.173491 Nb\n0.333333 0.666667 0.826509 Nb\n0.666667 0.333333 0.326509 Nb\n0.830607 0.169393 0.090485 Br\n0.830607 0.169393 0.409515 Br\n0.169393 0.830607 0.909515 Br\n0.661215 0.830608 0.590485 Br\n0.169393 0.338785 0.909515 Br\n0.661215 0.830608 0.909515 Br\n0.830608 0.661215 0.090485 Br\n0.169393 0.830607 0.590485 Br\n0.489740 0.510260 0.250000 Br\n0.338785 0.169393 0.090485 Br\n0.979479 0.489740 0.750000 Br\n0.489740 0.979479 0.250000 Br\n0.338785 0.169393 0.409515 Br\n0.510260 0.489740 0.750000 Br\n0.510260 0.020521 0.750000 Br\n0.020521 0.510260 0.250000 Br\n0.169393 0.338785 0.590485 Br\n0.830608 0.661215 0.409515 Br\n",
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"structure_string": "Si6 Bi4 O18\n1.0\n6.844076 -0.000000 -0.000000\n-3.422038 5.927144 0.000000\n0.000000 0.000000 9.655470\nSi Bi O\n6 4 18\ndirect\n0.218235 0.280783 0.750000 Si\n0.719217 0.937451 0.750000 Si\n0.781765 0.719217 0.250000 Si\n0.937452 0.218235 0.250000 Si\n0.062548 0.781765 0.750000 Si\n0.280783 0.062548 0.250000 Si\n0.333333 0.666667 0.471291 Bi\n0.333333 0.666667 0.028709 Bi\n0.666667 0.333333 0.528709 Bi\n0.666667 0.333333 0.971291 Bi\n0.071460 0.656245 0.608817 O\n0.415215 0.071461 0.108817 O\n0.751769 0.946055 0.250000 O\n0.656246 0.584785 0.391183 O\n0.656246 0.584785 0.108817 O\n0.071460 0.656245 0.891183 O\n0.415215 0.071461 0.391183 O\n0.805715 0.751769 0.750000 O\n0.946056 0.194285 0.750000 O\n0.928540 0.343754 0.108817 O\n0.928540 0.343754 0.391183 O\n0.053944 0.805714 0.250000 O\n0.343754 0.415215 0.608817 O\n0.343754 0.415215 0.891183 O\n0.584785 0.928539 0.608817 O\n0.194285 0.248231 0.250000 O\n0.248231 0.053945 0.750000 O\n0.584785 0.928539 0.891183 O\n",
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},
{
"id": "jvasp-52345",
"created_at": "2022-09-04T14:38:17.067283Z",
"updated_at": "2022-09-04T14:38:17.067300Z",
"structure_string": "Ce3 Th2 O9\n1.0\n3.915862 0.000444 -0.000680\n-0.000504 5.608558 -0.001439\n-1.955796 -2.802592 9.829348\nCe Th O\n3 2 9\ndirect\n0.396676 0.388232 0.792127 Ce\n0.000660 0.039354 0.000053 Ce\n0.604617 0.596163 0.207980 Ce\n0.198113 0.193160 0.394963 Th\n0.803192 0.798246 0.605141 Th\n0.912311 0.669995 0.823416 O\n0.302012 0.545198 0.602775 O\n0.299834 0.044681 0.598429 O\n0.088995 0.846647 0.176694 O\n0.699309 0.942488 0.397335 O\n0.898230 0.155532 0.795215 O\n0.701459 0.446310 0.401673 O\n0.103080 0.360384 0.204895 O\n0.500652 0.263041 0.000052 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 7.911567546493932,
"density_atomic": 0.06485918768493337,
"volume": 215.85222540880147,
"volume_molar": 9.284946319793223,
"formula_full": "Ce3 Th2 O9",
"formula_reduced": "Ce3Th2O9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.813281371428572,
"spacegroup": 44
}
]
}