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{
"id": "jvasp-110279",
"created_at": "2022-09-04T14:38:16.335123Z",
"updated_at": "2022-09-04T14:38:16.335151Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n4.449321 0.007022 13.827604\n2.175713 3.881079 13.827604\n0.011965 0.007022 14.525803\nBi Te Pb\n2 4 1\ndirect\n0.428648 0.428648 0.428648 Bi\n0.000507 0.000507 0.000507 Bi\n0.862946 0.862945 0.862945 Te\n0.134681 0.134681 0.134681 Te\n0.712359 0.712358 0.712358 Te\n0.292758 0.292757 0.292757 Te\n0.568102 0.568101 0.568102 Pb\n",
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{
"id": "jvasp-64512",
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"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 249.7482345617636,
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"formula_full": "Ba4 Hg1 Sb1",
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{
"id": "jvasp-64238",
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"structure_string": "Ba4 Ca1 Ru1\n1.0\n-0.000000 4.998304 4.998304\n4.998304 0.000000 4.998304\n4.998304 4.998304 -0.000000\nBa Ca Ru\n4 1 1\ndirect\n0.119089 0.626970 0.626970 Ba\n0.626970 0.626970 0.626970 Ba\n0.626970 0.119089 0.626970 Ba\n0.626970 0.626970 0.119089 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "jvasp-90259",
"created_at": "2022-09-04T14:36:09.059464Z",
"updated_at": "2022-09-04T14:36:09.059480Z",
"structure_string": "Tb6 Fe1 Bi2\n1.0\n0.000000 0.000000 4.131166\n4.149734 7.251290 0.000000\n-8.354770 -0.031511 0.000000\nTb Fe Bi\n6 1 2\ndirect\n0.000000 0.010008 0.761093 Tb\n0.000000 0.240601 0.222152 Tb\n0.000000 0.779544 0.991556 Tb\n0.500001 0.615578 0.597138 Tb\n0.500001 0.010019 0.385964 Tb\n0.500001 0.404411 0.991582 Tb\n0.500001 0.010187 0.991730 Fe\n0.000000 0.343337 0.658257 Bi\n0.000000 0.676717 0.324899 Bi\n",
"nsites": 9,
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"elements": [
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],
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"density": 9.490693700241676,
"density_atomic": 0.03603781788252738,
"volume": 249.73765141211757,
"volume_molar": 16.710614331950943,
"formula_full": "Tb6 Fe1 Bi2",
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"spacegroup": 189
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{
"id": "jvasp-61798",
"created_at": "2022-09-04T14:35:56.321542Z",
"updated_at": "2022-09-04T14:35:56.321569Z",
"structure_string": "Ga3 As3 O12\n1.0\n4.992655 0.000052 -0.000215\n2.496309 4.323812 -0.000240\n0.000482 0.000425 11.568706\nGa As O\n3 3 12\ndirect\n0.000006 0.553256 0.333325 Ga\n0.446739 0.000000 0.666656 Ga\n0.553260 0.446737 0.999992 Ga\n-0.000001 0.555888 0.833324 As\n0.444109 -0.000003 0.166657 As\n0.555895 0.444109 0.499992 As\n0.390222 0.697527 0.129950 O\n0.609778 0.087751 0.536698 O\n0.087749 0.302471 0.203367 O\n0.302477 0.609772 0.870030 O\n0.931119 0.392784 0.952324 O\n0.607217 0.068881 0.047659 O\n0.392777 0.676105 0.618988 O\n0.697525 0.912248 0.796617 O\n0.068877 0.323898 0.714326 O\n0.323909 0.607212 0.380990 O\n0.676104 0.931115 0.285657 O\n0.912253 0.390229 0.463287 O\n",
"nsites": 18,
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"elements": [
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"density": 4.161903175285144,
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{
"id": "jvasp-31211",
"created_at": "2022-09-04T14:37:43.559245Z",
"updated_at": "2022-09-04T14:37:43.559264Z",
"structure_string": "Mg4 Ta8 N12\n1.0\n2.619980 -4.537938 -0.000000\n2.619980 4.537938 0.000000\n-0.000000 -0.000000 10.502496\nMg Ta N\n4 8 12\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.335985 -0.000000 0.250000 Ta\n-0.000000 0.335985 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.335985 0.335985 0.750000 Ta\n-0.000000 0.664016 0.750000 Ta\n0.664016 -0.000000 0.750000 Ta\n0.664016 0.664016 0.250000 Ta\n0.000000 0.000000 0.000000 Ta\n0.670120 0.670120 0.619886 N\n-0.000000 0.329881 0.880115 N\n-0.000000 0.329881 0.619886 N\n-0.000000 0.670120 0.380115 N\n-0.000000 0.670120 0.119886 N\n0.329881 -0.000000 0.619886 N\n0.329881 -0.000000 0.880115 N\n0.329881 0.329881 0.119886 N\n0.329881 0.329881 0.380115 N\n0.670120 -0.000000 0.380115 N\n0.670120 -0.000000 0.119886 N\n0.670120 0.670120 0.880115 N\n",
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"elements": [
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"density": 11.389321529042018,
"density_atomic": 0.09610194715758412,
"volume": 249.73479424559176,
"volume_molar": 6.266408681735799,
"formula_full": "Mg4 Ta8 N12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 193
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{
"id": "jvasp-63278",
"created_at": "2022-09-04T14:36:06.245645Z",
"updated_at": "2022-09-04T14:36:06.245673Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496206 -4.323653 -0.000068\n2.496129 4.323609 0.000065\n-0.000006 0.000167 11.569036\nGa As O\n3 3 12\ndirect\n0.446701 -0.000001 0.333325 Ga\n0.000004 0.446701 0.666656 Ga\n0.553302 0.553305 0.999992 Ga\n0.444141 -0.000002 0.833322 As\n-0.000006 0.444138 0.166659 As\n0.555865 0.555864 0.499992 As\n0.302510 0.390306 0.129956 O\n0.912228 0.609709 0.536688 O\n0.697452 0.087772 0.203354 O\n0.390312 0.302520 0.870024 O\n0.607321 0.931202 0.952318 O\n0.931192 0.607324 0.047665 O\n0.323874 0.392690 0.618983 O\n0.087775 0.697453 0.796627 O\n0.676114 0.068807 0.714328 O\n0.392693 0.323875 0.380998 O\n0.068807 0.676111 0.285656 O\n0.609711 0.912235 0.463295 O\n",
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"formula_full": "Ga3 As3 O12",
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"spacegroup": 152
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{
"id": "jvasp-63469",
"created_at": "2022-09-04T14:36:20.351765Z",
"updated_at": "2022-09-04T14:36:20.351777Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496149 -4.323442 0.000004\n2.496163 4.323450 0.000013\n0.000034 0.000011 11.569085\nGa As O\n3 3 12\ndirect\n0.446728 0.000002 0.333325 Ga\n0.000001 0.446727 0.666657 Ga\n0.553273 0.553273 0.999990 Ga\n0.444071 -0.000004 0.833323 As\n-0.000004 0.444073 0.166659 As\n0.555923 0.555923 0.499990 As\n0.302491 0.390182 0.129952 O\n0.912308 0.609813 0.536696 O\n0.697506 0.087684 0.203366 O\n0.390182 0.302490 0.870031 O\n0.607216 0.931162 0.952323 O\n0.931161 0.607216 0.047658 O\n0.323938 0.392782 0.618990 O\n0.087684 0.697506 0.796614 O\n0.676067 0.068850 0.714326 O\n0.392779 0.323936 0.380993 O\n0.068851 0.676069 0.285655 O\n0.609814 0.912308 0.463284 O\n",
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{
"id": "jvasp-116948",
"created_at": "2022-09-04T14:38:45.614986Z",
"updated_at": "2022-09-04T14:38:45.615002Z",
"structure_string": "Er2 Fe12 P7\n1.0\n3.634122 -0.000000 0.000000\n0.000000 7.711258 -4.458406\n0.000000 0.005310 8.907305\nEr Fe P\n2 12 7\ndirect\n-0.000000 0.666668 0.333333 Er\n0.500000 0.333335 0.666667 Er\n0.500000 0.788904 0.883340 Fe\n0.500000 0.094437 0.211110 Fe\n0.500000 0.116670 0.905540 Fe\n0.500000 0.433471 0.384251 Fe\n0.500000 0.950783 0.566528 Fe\n0.500000 0.615747 0.049220 Fe\n-0.000000 0.273728 0.154839 Fe\n-0.000000 0.881112 0.726263 Fe\n-0.000000 0.574183 0.631423 Fe\n-0.000000 0.057248 0.425821 Fe\n-0.000000 0.368584 0.942764 Fe\n-0.000000 0.845146 0.118891 Fe\n0.500000 0.888699 0.289103 P\n-0.000000 0.112560 0.700757 P\n-0.000000 0.299237 0.411793 P\n-0.000000 0.588197 0.887441 P\n0.500000 0.710904 0.599600 P\n0.500000 0.400399 0.111303 P\n0.000000 -0.000008 0.000004 P\n",
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],
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"density_atomic": 0.08410049896828434,
"volume": 249.7012533530799,
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{
"id": "jvasp-64184",
"created_at": "2022-09-04T14:35:42.307663Z",
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"structure_string": "Ba4 Cd1 Se1\n1.0\n0.000000 4.997938 4.997938\n4.997938 0.000000 4.997938\n4.997938 4.997938 0.000000\nBa Cd Se\n4 1 1\ndirect\n0.121166 0.626278 0.626278 Ba\n0.626278 0.626278 0.626278 Ba\n0.626278 0.121166 0.626278 Ba\n0.626278 0.626278 0.121166 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-9252",
"created_at": "2022-09-04T14:38:11.641024Z",
"updated_at": "2022-09-04T14:38:11.641055Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.323118 0.001056 -0.125259\n0.350445 8.353781 -0.233796\n0.320090 2.749427 8.909850\nMg Sn O\n4 4 8\ndirect\n0.247237 0.350941 0.006380 Mg\n0.728523 0.677267 0.973535 Mg\n0.673808 0.123064 0.778702 Mg\n0.301967 0.905133 0.201222 Mg\n0.069844 0.579325 0.291238 Sn\n0.768230 0.204920 0.314712 Sn\n0.207537 0.823286 0.665200 Sn\n0.905914 0.448877 0.688679 Sn\n0.200181 0.588104 0.843632 O\n0.805117 0.810497 0.305328 O\n0.170655 0.217704 0.674595 O\n0.775582 0.440104 0.136281 O\n0.232615 0.741375 0.080801 O\n0.277652 0.143982 0.186340 O\n0.743144 0.286830 0.899116 O\n0.698114 0.884221 0.793572 O\n",
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},
{
"id": "jvasp-63455",
"created_at": "2022-09-04T14:36:11.458169Z",
"updated_at": "2022-09-04T14:36:11.458196Z",
"structure_string": "Ga3 As3 O12\n1.0\n2.496032 -4.323272 0.000013\n2.496075 4.323296 -0.000043\n-0.000073 -0.000076 11.569002\nGa As O\n3 3 12\ndirect\n-0.000003 0.553296 0.333326 Ga\n0.446702 0.446704 0.666657 Ga\n0.553297 0.000001 0.999990 Ga\n0.000000 0.555921 0.833325 As\n0.444078 0.444079 0.166656 As\n0.555925 0.000001 0.499990 As\n0.390198 0.087676 0.129962 O\n0.609797 0.697476 0.536688 O\n0.087678 0.390205 0.203352 O\n0.302531 0.912323 0.870019 O\n0.931199 0.323937 0.952324 O\n0.607263 0.676068 0.047659 O\n0.392739 0.068799 0.618991 O\n0.697473 0.609788 0.796629 O\n0.068797 0.392743 0.714322 O\n0.323944 0.931199 0.380989 O\n0.676053 0.607251 0.285660 O\n0.912322 0.302527 0.463295 O\n",
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}
]
}