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{
"id": "jvasp-12074",
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"updated_at": "2022-09-04T14:37:19.430694Z",
"structure_string": "Ti2 Cl2 O2\n1.0\n3.256701 -0.000000 0.000000\n0.000000 4.016336 0.000000\n0.000000 0.000000 7.511040\nTi Cl O\n2 2 2\ndirect\n0.750000 0.250000 0.094273 Ti\n0.250000 0.750001 0.905727 Ti\n0.750000 0.750001 0.667691 Cl\n0.250000 0.250000 0.332309 Cl\n0.250000 0.250000 0.921662 O\n0.750000 0.750001 0.078338 O\n",
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{
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"structure_string": "Ti2 Cl2 O2\n1.0\n3.256885 0.000000 0.000000\n0.000000 4.016231 0.000000\n0.000000 0.000000 7.512602\nTi Cl O\n2 2 2\ndirect\n0.500001 0.000000 0.094254 Ti\n0.000000 0.500000 0.905746 Ti\n0.500001 0.500000 0.667763 Cl\n0.000000 0.000000 0.332236 Cl\n0.000000 0.000000 0.921686 O\n0.500001 0.500000 0.078314 O\n",
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{
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"structure_string": "Ti1 Cd1 Rh2\n1.0\n-10.866987 2.147798 -2.766718\n-7.657841 1.157757 0.511059\n-6.779777 3.641300 -1.009793\nTi Cd Rh\n1 1 2\ndirect\n1.000000 -0.000001 0.000000 Ti\n0.500000 -0.000000 0.000000 Cd\n0.688511 0.042348 0.042348 Rh\n0.311490 -0.042348 -0.042348 Rh\n",
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"spacegroup": 12
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{
"id": "jvasp-49202",
"created_at": "2022-09-04T14:37:19.025326Z",
"updated_at": "2022-09-04T14:37:19.025357Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.352865 0.000000 0.000000\n-0.000000 5.466622 0.000000\n0.000000 0.000000 7.694206\nTi Cd O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.008359 0.961077 0.750000 Cd\n0.508360 0.538922 0.250000 Cd\n0.491641 0.461077 0.750000 Cd\n0.991641 0.038922 0.250000 Cd\n0.590655 0.028721 0.750000 O\n0.090655 0.471278 0.250000 O\n0.700187 0.296943 0.047392 O\n0.200187 0.203057 0.952608 O\n0.799814 0.796942 0.452608 O\n0.200187 0.203057 0.547392 O\n0.299814 0.703057 0.952608 O\n0.799814 0.796942 0.047392 O\n0.409346 0.971278 0.250000 O\n0.700187 0.296943 0.452608 O\n0.299814 0.703057 0.547392 O\n0.909346 0.528721 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 6.1444015372309435,
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"volume": 225.1485451576507,
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"formula_full": "Ti4 Cd4 O12",
"formula_reduced": "TiCdO3",
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"spacegroup": 62
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{
"id": "jvasp-11135",
"created_at": "2022-09-04T14:36:52.021148Z",
"updated_at": "2022-09-04T14:36:52.021178Z",
"structure_string": "Ti2 Cd2 O6\n1.0\n4.717232 -0.006001 3.466818\n1.751216 4.380133 3.466818\n-0.008875 -0.006001 5.854146\nTi Cd O\n2 2 6\ndirect\n0.850562 0.850561 0.850562 Ti\n0.149439 0.149439 0.149439 Ti\n0.636123 0.636122 0.636123 Cd\n0.363878 0.363878 0.363878 Cd\n0.804358 0.437279 0.036442 O\n0.437279 0.036442 0.804358 O\n0.036443 0.804358 0.437279 O\n0.195643 0.562721 0.963558 O\n0.963558 0.195642 0.562722 O\n0.562722 0.963558 0.195642 O\n",
"nsites": 10,
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"volume": 121.21715107866395,
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"formula_full": "Ti2 Cd2 O6",
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"spacegroup": 148
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{
"id": "jvasp-55541",
"created_at": "2022-09-04T14:37:02.116492Z",
"updated_at": "2022-09-04T14:37:02.116527Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.367898 0.000000 0.000000\n0.000000 5.484166 0.000000\n0.000000 0.000000 7.681656\nTi Cd O\n4 4 12\ndirect\n0.755186 0.663090 0.250677 Ti\n0.244814 0.163090 0.749323 Ti\n0.244814 0.163090 0.250677 Ti\n0.755186 0.663090 0.749323 Ti\n0.261917 0.692709 0.500000 Cd\n0.738084 0.192708 0.500000 Cd\n0.752506 0.114348 0.000000 Cd\n0.247494 0.614348 0.000000 Cd\n0.841784 0.613774 0.500000 O\n0.158217 0.113774 0.500000 O\n0.447667 0.440348 0.298362 O\n0.552334 0.940348 0.701639 O\n0.552334 0.940348 0.298362 O\n0.949808 0.344896 0.203212 O\n0.050192 0.844897 0.203212 O\n0.949808 0.344896 0.796789 O\n0.338851 0.172604 0.000000 O\n0.050192 0.844897 0.796789 O\n0.447667 0.440348 0.701639 O\n0.661149 0.672604 0.000000 O\n",
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"volume": 226.13599770233455,
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"formula_full": "Ti4 Cd4 O12",
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"spacegroup": 26
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{
"id": "jvasp-36602",
"created_at": "2022-09-04T14:37:17.902991Z",
"updated_at": "2022-09-04T14:37:17.903002Z",
"structure_string": "Ti1 Cd1 O3\n1.0\n3.877582 -0.000000 0.000000\n-0.000000 3.877582 -0.000000\n0.000000 -0.000000 3.877582\nTi Cd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ti1 Cd1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-21262",
"created_at": "2022-09-04T14:38:09.477803Z",
"updated_at": "2022-09-04T14:38:09.477816Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.348210 0.000000 0.000000\n0.000000 5.470295 0.000000\n0.000000 0.000000 7.740806\nTi Cd O\n4 4 12\ndirect\n0.499279 0.007809 0.507229 Ti\n0.500721 0.992192 0.007229 Ti\n0.000721 0.507809 0.507229 Ti\n0.999279 0.492192 0.007229 Ti\n0.509466 0.461913 0.755611 Cd\n0.490534 0.538088 0.255611 Cd\n0.990534 0.961913 0.755611 Cd\n0.009466 0.038088 0.255611 Cd\n0.092481 0.529527 0.744007 O\n0.907519 0.470474 0.244007 O\n0.302997 0.308367 0.042409 O\n0.697003 0.691634 0.542409 O\n0.197003 0.808367 0.042409 O\n0.204667 0.783977 0.445846 O\n0.295333 0.283977 0.445846 O\n0.704667 0.716024 0.945846 O\n0.592481 0.970475 0.244007 O\n0.795333 0.216024 0.945846 O\n0.802997 0.191634 0.542409 O\n0.407519 0.029526 0.744007 O\n",
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"density": 6.108623403588101,
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"spacegroup": 33
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{
"id": "jvasp-18201",
"created_at": "2022-09-04T14:38:16.010203Z",
"updated_at": "2022-09-04T14:38:16.010242Z",
"structure_string": "Ti1 Cd1 O3\n1.0\n4.073194 0.000000 0.000000\n-0.000000 4.073194 -0.000000\n0.000000 -0.000000 4.073194\nTi Cd O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Ti\n0.000000 0.000000 0.000000 Cd\n0.499999 0.000000 0.000000 O\n0.000000 0.499999 0.000000 O\n0.000000 0.000000 0.499999 O\n",
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"spacegroup": 221
},
{
"id": "jvasp-42492",
"created_at": "2022-09-04T14:36:57.790362Z",
"updated_at": "2022-09-04T14:36:57.790386Z",
"structure_string": "Ti4 Cd2 O10\n1.0\n1.848503 5.148307 0.000000\n-1.848503 5.148307 0.000000\n0.000000 -0.000000 10.696572\nTi Cd O\n4 2 10\ndirect\n0.128350 0.128350 0.566432 Ti\n0.128350 0.128350 0.933567 Ti\n0.871651 0.871651 0.066433 Ti\n0.871651 0.871651 0.433567 Ti\n0.189542 0.189542 0.250000 Cd\n0.810459 0.810459 0.750000 Cd\n0.044407 0.044407 0.103828 O\n0.044407 0.044407 0.396172 O\n0.316208 0.316208 0.052120 O\n0.316208 0.316208 0.447880 O\n0.815068 0.815068 0.250000 O\n0.184933 0.184933 0.750000 O\n0.683792 0.683792 0.552120 O\n0.955594 0.955594 0.603828 O\n0.683792 0.683792 0.947880 O\n0.955594 0.955594 0.896172 O\n",
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"formula_anonymous": "AB2C5",
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{
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"structure_string": "Ti2 Cd1 O6\n1.0\n-0.000089 0.000154 -4.539476\n-2.609460 -4.519611 0.000099\n-2.609367 4.519557 -0.000197\nTi Cd O\n2 1 6\ndirect\n0.500001 0.666662 0.333331 Ti\n0.500001 0.333339 0.666670 Ti\n0.000000 0.000000 0.000000 Cd\n0.273314 0.362779 0.362787 O\n0.273313 0.637222 0.000008 O\n0.273297 0.000000 0.637206 O\n0.726688 0.637222 0.637214 O\n0.726687 0.362779 -0.000008 O\n0.726705 0.000001 0.362795 O\n",
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"formula_full": "Ti2 Cd1 O6",
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{
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"created_at": "2022-09-04T14:37:38.322354Z",
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"structure_string": "Ti1 Cd1 Hg2\n1.0\n4.449802 0.000000 -0.000000\n0.000000 4.449802 0.000000\n0.000000 0.000000 4.110486\nTi Cd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500001 Hg\n0.000000 0.500000 0.500001 Hg\n",
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}
]
}