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{
"id": "jvasp-85542",
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"updated_at": "2022-09-04T14:35:54.741646Z",
"structure_string": "Cu1 H4 O2 F2\n1.0\n3.111306 3.680802 -1.088031\n-3.111306 3.680802 1.088031\n0.037275 0.000000 3.332279\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.445642 0.229819 0.208343 H\n0.770181 0.554358 0.208343 H\n0.554359 0.770180 0.791658 H\n0.229819 0.445641 0.791658 H\n0.260553 0.260553 -0.000000 O\n0.739446 0.739446 -0.000000 O\n0.237445 0.762554 0.526630 F\n0.762555 0.237444 0.473371 F\n",
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{
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"structure_string": "Cu4 N4\n1.0\n2.857110 -0.018300 0.029209\n2.879820 5.011306 1.138390\n-0.061003 0.036348 6.091791\nCu N\n4 4\ndirect\n0.391501 0.622632 0.661225 Cu\n0.636641 0.377357 0.338768 Cu\n0.391512 0.122606 0.661231 Cu\n0.636632 0.877379 0.338761 Cu\n0.988073 0.026002 0.900464 N\n0.040030 0.974016 0.099543 N\n0.988081 0.525999 0.900465 N\n0.040025 0.474018 0.099543 N\n",
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{
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"updated_at": "2022-09-04T14:35:54.974522Z",
"structure_string": "Rh2 Br6\n1.0\n6.269032 0.004563 -1.006975\n-3.382568 5.278164 -1.006975\n0.014511 0.026558 6.345482\nRh Br\n2 6\ndirect\n0.833419 0.166579 0.000001 Rh\n0.166580 0.833419 0.000001 Rh\n0.775916 0.775917 0.764320 Br\n0.224082 0.224082 0.235681 Br\n0.572535 0.921445 0.233356 Br\n0.078554 0.427464 0.766645 Br\n0.427463 0.078554 0.766645 Br\n0.921445 0.572535 0.233356 Br\n",
"nsites": 8,
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"formula_full": "Rh2 Br6",
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"spacegroup": 12
},
{
"id": "jvasp-97433",
"created_at": "2022-09-04T14:35:54.982860Z",
"updated_at": "2022-09-04T14:35:54.982888Z",
"structure_string": "Tl2 Mo6 O18\n1.0\n6.432188 0.009349 -0.329834\n-0.189493 6.903758 -3.499678\n0.013829 -0.147191 8.273325\nTl Mo O\n2 6 18\ndirect\n0.171811 0.311335 0.622669 Tl\n0.828190 0.688666 0.377331 Tl\n0.641224 0.121737 0.243473 Mo\n0.358776 0.878264 0.756527 Mo\n0.268236 0.799121 0.118616 Mo\n0.731765 0.680505 0.881384 Mo\n0.731765 0.200880 0.881384 Mo\n0.268236 0.319496 0.118616 Mo\n0.410420 0.680150 0.835160 O\n0.589582 0.844989 0.164840 O\n0.208932 0.428269 0.340806 O\n0.791069 0.087463 0.659194 O\n0.791069 0.571731 0.659194 O\n0.208932 0.912537 0.340806 O\n0.691257 0.961406 0.922811 O\n0.308743 0.038594 0.077189 O\n0.902694 0.148587 0.297173 O\n0.294842 0.540273 0.080545 O\n0.097307 0.851414 0.702827 O\n0.410419 0.155011 0.835160 O\n0.474492 0.775410 0.550819 O\n0.525509 0.224591 0.449181 O\n0.000000 0.258822 -0.000000 O\n0.000000 0.741178 -0.000000 O\n0.705159 0.459728 0.919455 O\n0.589581 0.319851 0.164840 O\n",
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"elements": [
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"formula_full": "Tl2 Mo6 O18",
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{
"id": "jvasp-91728",
"created_at": "2022-09-04T14:35:55.179852Z",
"updated_at": "2022-09-04T14:35:55.179879Z",
"structure_string": "Pr4 B2 C2\n1.0\n-0.000000 -3.711100 -0.000000\n5.043146 -1.855550 -4.355816\n4.997965 -1.855550 5.213182\nPr B C\n4 2 2\ndirect\n0.793113 0.793532 0.620242 Pr\n0.206886 0.206470 0.379759 Pr\n0.439412 0.263147 0.858030 Pr\n0.560588 0.736855 0.141970 Pr\n0.073382 0.960344 0.892893 B\n0.926617 0.039657 0.107107 B\n0.873889 0.951404 0.300819 C\n0.126110 0.048597 0.699181 C\n",
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"density": 5.672386259077721,
"density_atomic": 0.044853262747546495,
"volume": 178.359376998446,
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"formula_full": "Pr4 B2 C2",
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{
"id": "jvasp-85463",
"created_at": "2022-09-04T14:35:55.211690Z",
"updated_at": "2022-09-04T14:35:55.211738Z",
"structure_string": "Os2 C6 I4 O6\n1.0\n6.515309 -0.045673 1.656954\n1.932037 6.222425 1.656954\n0.041577 0.030401 9.641290\nOs C I O\n2 6 4 6\ndirect\n0.429660 0.429660 0.726658 Os\n0.570341 0.570341 0.273341 Os\n0.584545 0.219160 0.865144 C\n0.743516 0.743516 0.278909 C\n0.219160 0.584545 0.865144 C\n0.415456 0.780841 0.134855 C\n0.256485 0.256485 0.721089 C\n0.780840 0.415456 0.134855 C\n0.742031 0.257970 0.499999 I\n0.681026 0.681026 0.736630 I\n0.257970 0.742031 0.499999 I\n0.318975 0.318975 0.263369 I\n0.909711 0.312920 0.056467 O\n0.312920 0.909712 0.056467 O\n0.849480 0.849481 0.275961 O\n0.687081 0.090289 0.943532 O\n0.090289 0.687081 0.943532 O\n0.150521 0.150520 0.724038 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.484677395492357,
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"volume": 391.0558221071337,
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"formula_full": "Os2 C6 I4 O6",
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"spacegroup": 12
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{
"id": "jvasp-94342",
"created_at": "2022-09-04T14:35:55.215551Z",
"updated_at": "2022-09-04T14:35:55.215574Z",
"structure_string": "Ca2 Co1 O3\n1.0\n3.584279 1.831769 0.098411\n3.584279 -1.831769 0.098411\n-1.164126 0.000000 -6.803556\nCa Co O\n2 1 3\ndirect\n0.859137 0.859137 0.776634 Ca\n0.140863 0.140863 0.223367 Ca\n0.500000 0.500000 0.500000 Co\n-0.000000 -0.000000 0.500000 O\n0.456052 0.456052 0.207891 O\n0.543948 0.543948 0.792110 O\n",
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],
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"volume": 88.91875692692378,
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"formula_full": "Ca2 Co1 O3",
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"spacegroup": 12
},
{
"id": "jvasp-90209",
"created_at": "2022-09-04T14:35:55.235134Z",
"updated_at": "2022-09-04T14:35:55.235162Z",
"structure_string": "Mg1 Br2 O6\n1.0\n-0.903289 0.000000 6.284518\n-3.960670 2.764024 0.864830\n-3.960670 -2.764024 0.864830\nMg Br O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.285498 0.274818 0.274818 Br\n0.714503 0.725182 0.725182 Br\n0.042207 0.238452 0.238452 O\n0.957794 0.761548 0.761548 O\n0.734795 0.350977 0.835071 O\n0.734795 0.835071 0.350977 O\n0.265206 0.649023 0.164930 O\n0.265206 0.164930 0.649023 O\n",
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"formula_full": "Mg1 Br2 O6",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:35:55.376393Z",
"updated_at": "2022-09-04T14:35:55.376419Z",
"structure_string": "Na3 Cu2 Sb1 O6\n1.0\n5.201294 0.025473 -1.156823\n-2.506213 4.557741 -1.156823\n-0.037152 -0.063180 5.850876\nNa Cu Sb O\n3 2 1 6\ndirect\n0.826889 0.173110 0.500001 Na\n0.173111 0.826889 0.500001 Na\n0.500000 0.500000 0.500001 Na\n0.333277 0.666723 0.000001 Cu\n0.666723 0.333276 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.035705 0.364568 0.226910 O\n0.254827 0.254827 0.824369 O\n0.745173 0.745172 0.175632 O\n0.364568 0.035704 0.226909 O\n0.964295 0.635431 0.773092 O\n0.635432 0.964295 0.773092 O\n",
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{
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"structure_string": "Yb3 Ti3 O14\n1.0\n5.833047 -0.168574 3.092430\n1.724096 5.780546 3.186648\n-0.368323 -0.137708 6.810824\nYb Ti O\n3 3 14\ndirect\n0.500000 0.000000 0.499999 Yb\n0.500000 0.500001 -0.000000 Yb\n0.500001 0.500001 0.499999 Yb\n0.000000 -0.000000 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Ti\n0.318585 0.379513 0.379512 O\n0.096486 0.714686 0.714685 O\n0.324498 0.922153 0.321070 O\n0.324498 0.321071 0.922152 O\n0.681416 0.620488 0.620486 O\n0.669549 0.102824 0.102823 O\n0.903614 0.849482 0.359551 O\n0.330452 0.897177 0.897176 O\n0.096388 0.150519 0.640447 O\n0.903614 0.359553 0.849480 O\n0.675503 0.678930 0.077847 O\n0.675503 0.077848 0.678929 O\n0.903516 0.285315 0.285314 O\n0.096388 0.640448 0.150519 O\n",
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{
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{
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}
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}