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{
"id": "jvasp-29609",
"created_at": "2022-09-04T14:38:03.178355Z",
"updated_at": "2022-09-04T14:38:03.178374Z",
"structure_string": "Hg6 As2 Se8 I2\n1.0\n7.865318 -0.000000 0.000000\n-3.932659 6.811565 0.000000\n0.000000 -0.000000 9.991272\nHg As Se I\n6 2 8 2\ndirect\n0.496737 0.993475 0.242917 Hg\n0.503264 0.006526 0.742917 Hg\n0.006526 0.503264 0.242917 Hg\n0.993474 0.496737 0.742917 Hg\n0.496737 0.503264 0.242917 Hg\n0.503264 0.496737 0.742917 Hg\n0.000000 0.000000 0.231451 As\n0.000000 0.000000 0.731451 As\n0.698866 0.849434 0.866563 Se\n0.666667 0.333333 0.603023 Se\n0.150567 0.849434 0.866563 Se\n0.333333 0.666667 0.103023 Se\n0.301134 0.150567 0.366563 Se\n0.849434 0.150567 0.366563 Se\n0.849434 0.698866 0.366563 Se\n0.150567 0.301134 0.866563 Se\n0.333333 0.666667 0.521705 I\n0.666667 0.333333 0.021705 I\n",
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{
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"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n4.584763 -0.039240 3.191494\n-3.677356 6.875089 0.000000\n-4.584763 0.039240 3.191494\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.566557 0.764147 0.433442 P\n0.433441 0.235853 0.566557 P\n-0.000000 0.500000 0.000000 H\n0.199461 0.713743 0.800537 H\n0.800537 0.286257 0.199462 H\n0.151614 0.570711 0.848385 O\n0.848384 0.429289 0.151614 O\n0.331339 0.267664 0.265130 O\n0.734869 0.267664 0.668659 O\n0.687456 0.684399 0.312543 O\n0.265129 0.732336 0.331340 O\n0.312543 0.315601 0.687456 O\n0.668659 0.732336 0.734869 O\n0.686886 0.001207 0.313112 F\n0.313112 -0.001207 0.686886 F\n",
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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{
"id": "jvasp-57799",
"created_at": "2022-09-04T14:38:00.844343Z",
"updated_at": "2022-09-04T14:38:00.844366Z",
"structure_string": "Mg4 B4 O10\n1.0\n3.125719 -0.009671 0.009465\n-0.221524 6.188832 0.016821\n-0.061424 -2.313445 8.964685\nMg B O\n4 4 10\ndirect\n0.231771 0.209682 0.854521 Mg\n0.768232 0.790318 0.145479 Mg\n0.733708 0.373076 0.602773 Mg\n0.266295 0.626925 0.397227 Mg\n0.800110 0.317566 0.143049 B\n0.199893 0.682435 0.856951 B\n0.835150 0.879814 0.668557 B\n0.164853 0.120186 0.331443 B\n0.728998 0.274148 0.994870 O\n0.271005 0.725852 0.005130 O\n0.062872 0.861805 0.799447 O\n0.937131 0.138196 0.200553 O\n0.278080 0.906830 0.320257 O\n0.235596 0.304094 0.446824 O\n0.721923 0.093170 0.679743 O\n0.758460 0.521961 0.241184 O\n0.764407 0.695907 0.553176 O\n0.241543 0.478039 0.758816 O\n",
"nsites": 18,
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"volume": 173.52868394966458,
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"formula_full": "Mg4 B4 O10",
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"formula_anonymous": "A2B2C5",
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{
"id": "jvasp-22614",
"created_at": "2022-09-04T14:37:58.245264Z",
"updated_at": "2022-09-04T14:37:58.245288Z",
"structure_string": "Si6 O12\n1.0\n7.052401 -0.081213 -2.711535\n-3.923082 5.861091 -2.711535\n-0.043970 -0.081213 7.555585\nSi O\n6 12\ndirect\n0.202114 0.724790 0.925494 Si\n0.724790 0.925494 0.202114 Si\n0.797887 0.275211 0.074507 Si\n0.275211 0.074507 0.797887 Si\n0.925494 0.202114 0.724790 Si\n0.074506 0.797887 0.275211 Si\n0.760722 -0.004720 0.449852 O\n0.216279 0.852678 0.162258 O\n0.147322 0.837743 0.783721 O\n0.162257 0.216280 0.852678 O\n0.837743 0.783721 0.147323 O\n-0.004721 0.449852 0.760722 O\n0.449852 0.760722 -0.004720 O\n0.239279 0.004721 0.550148 O\n0.852678 0.162257 0.216280 O\n0.550148 0.239279 0.004722 O\n0.783721 0.147323 0.837744 O\n0.004721 0.550148 0.239279 O\n",
"nsites": 18,
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"volume": 306.7756638022111,
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"formula_full": "Si6 O12",
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"spacegroup": 148
},
{
"id": "jvasp-52462",
"created_at": "2022-09-04T14:37:44.044014Z",
"updated_at": "2022-09-04T14:37:44.044038Z",
"structure_string": "Ba4 Sr2 I12\n1.0\n7.879753 -0.000000 0.000000\n0.000000 7.879753 0.000000\n0.000000 0.000000 15.432568\nBa Sr I\n4 2 12\ndirect\n0.000000 0.000000 0.000882 Ba\n0.000000 0.000000 0.334112 Ba\n0.500000 0.500000 0.500882 Ba\n0.500000 0.500000 0.834112 Ba\n0.000000 0.000000 0.667490 Sr\n0.500000 0.500000 0.167490 Sr\n0.806347 0.193653 0.508042 I\n0.693653 0.693653 0.008042 I\n0.693648 0.693648 0.326935 I\n0.706006 0.706006 0.667504 I\n0.293994 0.293994 0.667504 I\n0.193653 0.806347 0.508042 I\n0.306347 0.306347 0.008042 I\n0.806351 0.193648 0.826935 I\n0.193648 0.806351 0.826935 I\n0.206006 0.793994 0.167504 I\n0.306352 0.306352 0.326935 I\n0.793994 0.206006 0.167504 I\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.8946315990619818,
"density_atomic": 0.01878490907873531,
"volume": 958.2159766946206,
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"formula_full": "Ba4 Sr2 I12",
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"spacegroup": 136
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{
"id": "jvasp-51555",
"created_at": "2022-09-04T14:37:41.208876Z",
"updated_at": "2022-09-04T14:37:41.208896Z",
"structure_string": "Si6 O12\n1.0\n5.285219 0.000000 -0.000000\n0.000000 7.461275 0.000000\n0.000000 0.000000 8.223411\nSi O\n6 12\ndirect\n0.250000 0.213679 0.104086 Si\n0.750000 0.786321 0.895914 Si\n0.750000 0.213679 0.895914 Si\n0.250000 0.786321 0.104086 Si\n0.250000 0.500000 0.387231 Si\n0.750000 0.500000 0.612769 Si\n0.250000 0.679502 0.275192 O\n0.750000 0.320498 0.724808 O\n0.750000 0.679502 0.724808 O\n0.250000 0.320498 0.275192 O\n0.750000 0.000000 0.857465 O\n0.000000 0.731812 0.000000 O\n0.500000 0.268189 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.731812 0.000000 O\n0.000000 0.268189 0.000000 O\n0.250000 0.000000 0.142535 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 18,
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"density": 1.8460069109094057,
"density_atomic": 0.05550658058063914,
"volume": 324.2858740658662,
"volume_molar": 10.849417667245998,
"formula_full": "Si6 O12",
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"spacegroup": 51
},
{
"id": "jvasp-25611",
"created_at": "2022-09-04T14:37:42.642926Z",
"updated_at": "2022-09-04T14:37:42.642948Z",
"structure_string": "K2 Ba8 Sb6 O2\n1.0\n8.032492 -0.000000 -3.771501\n-1.770836 7.834862 -3.771501\n-0.002652 -0.003320 10.433845\nK Ba Sb O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 -0.000000 K\n0.186207 0.006163 0.692370 Ba\n0.006163 0.506163 0.692370 Ba\n0.686207 0.186207 0.692370 Ba\n0.313793 0.813793 0.307630 Ba\n0.993837 0.493837 0.307630 Ba\n0.813792 0.993837 0.307630 Ba\n0.493837 0.313793 0.307630 Ba\n0.506163 0.686207 0.692369 Ba\n0.117075 0.382925 -0.000000 Sb\n0.750000 0.750000 0.500000 Sb\n0.382924 0.882924 -0.000000 Sb\n0.617075 0.117075 -0.000000 Sb\n0.882924 0.617075 -0.000000 Sb\n0.250000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"volume": 656.4369173843977,
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"formula_full": "K2 Ba8 Sb6 O2",
"formula_reduced": "KBa4Sb3O",
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"spacegroup": 140
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{
"id": "jvasp-24280",
"created_at": "2022-09-04T14:37:57.201848Z",
"updated_at": "2022-09-04T14:37:57.201857Z",
"structure_string": "Rb2 Ba8 Sb6 O2\n1.0\n8.111989 -0.000000 -3.876691\n-1.852657 7.897596 -3.876691\n0.010124 0.012774 10.446712\nRb Ba Sb O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.312870 0.812870 0.308300 Ba\n0.687130 0.187130 0.691699 Ba\n0.495430 0.312870 0.308300 Ba\n0.995430 0.495430 0.308300 Ba\n0.812870 0.995431 0.308300 Ba\n0.187130 0.004569 0.691699 Ba\n0.504569 0.687130 0.691699 Ba\n0.004569 0.504570 0.691699 Ba\n0.884969 0.615031 0.000000 Sb\n0.615031 0.115031 0.000000 Sb\n0.115031 0.384969 0.000000 Sb\n0.384969 0.884969 0.000000 Sb\n0.250000 0.250000 0.500000 Sb\n0.750000 0.750000 0.500000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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"density": 5.035857997485962,
"density_atomic": 0.026862695202820856,
"volume": 670.0742373054889,
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{
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"created_at": "2022-09-04T14:37:51.714307Z",
"updated_at": "2022-09-04T14:37:51.714324Z",
"structure_string": "Ba3 Ho2 Cu2 Pt1 O10\n1.0\n5.846553 0.000000 0.000000\n-2.923277 6.043768 -1.709745\n0.000000 -0.014141 7.445705\nBa Ho Cu Pt O\n3 2 2 1 10\ndirect\n0.846874 0.693749 0.458920 Ba\n0.000000 0.000000 0.000000 Ba\n0.153126 0.306251 0.541080 Ba\n0.311264 0.622528 0.125916 Ho\n0.688735 0.377473 0.874084 Ho\n0.589204 0.178407 0.198640 Cu\n0.410796 0.821594 0.801360 Cu\n0.500000 0.000000 0.500000 Pt\n0.667192 0.334383 0.551057 O\n0.298358 0.038027 0.719677 O\n0.455320 0.368657 0.126376 O\n0.913336 0.368657 0.126376 O\n0.701641 0.961973 0.280324 O\n0.332808 0.665617 0.448943 O\n0.544679 0.631343 0.873625 O\n0.739670 0.038027 0.719677 O\n0.086663 0.631343 0.873625 O\n0.260330 0.961973 0.280324 O\n",
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"formula_full": "Ba3 Ho2 Cu2 Pt1 O10",
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{
"id": "jvasp-12289",
"created_at": "2022-09-04T14:37:50.278970Z",
"updated_at": "2022-09-04T14:37:50.278996Z",
"structure_string": "Na8 Pb2 O8\n1.0\n5.978480 0.003470 0.008175\n2.153398 5.572148 0.017970\n2.950094 0.099350 8.547336\nNa Pb O\n8 2 8\ndirect\n0.748949 0.750634 0.995072 Na\n0.251051 0.249366 0.004928 Na\n0.436500 0.254056 0.591435 Na\n0.563500 0.745944 0.408565 Na\n0.020176 0.264180 0.430724 Na\n0.979823 0.735820 0.569276 Na\n0.887345 0.277563 0.793607 Na\n0.112655 0.722437 0.206392 Na\n0.661067 0.274304 0.228420 Pb\n0.338932 0.725697 0.771580 Pb\n0.114266 0.509834 0.804177 O\n0.885734 0.490166 0.195823 O\n0.313845 0.486184 0.378334 O\n0.686155 0.513816 0.621665 O\n0.199054 0.992168 0.613586 O\n0.800946 0.007832 0.386413 O\n0.347874 0.842625 0.975360 O\n0.652126 0.157375 0.024640 O\n",
"nsites": 18,
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"volume": 284.5302013307797,
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"formula_full": "Na8 Pb2 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 2
},
{
"id": "jvasp-9234",
"created_at": "2022-09-04T14:37:56.556423Z",
"updated_at": "2022-09-04T14:37:56.556449Z",
"structure_string": "V4 Zn2 O12\n1.0\n4.956424 0.204673 -0.032090\n0.270131 5.388953 -0.018640\n0.001642 -0.017659 7.699988\nV Zn O\n4 2 12\ndirect\n0.537545 0.028786 0.009335 V\n0.995180 0.519479 0.045599 V\n0.037493 0.528685 0.509338 V\n0.495198 0.019654 0.545608 V\n0.559299 0.514449 0.751350 Zn\n0.059445 0.013962 0.251317 Zn\n0.664964 0.004135 0.217188 O\n0.164907 0.504031 0.717194 O\n0.721354 0.724697 0.930192 O\n0.220509 0.736700 0.069304 O\n0.720220 0.237142 0.569324 O\n0.722897 0.252968 0.929123 O\n0.217277 0.218112 0.052406 O\n0.372115 0.000783 0.745581 O\n0.223132 0.752633 0.429093 O\n0.717476 0.718463 0.552379 O\n0.221094 0.224442 0.430210 O\n0.872065 0.500810 0.245567 O\n",
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"density": 4.260399921161912,
"density_atomic": 0.08770251642380263,
"volume": 205.23926489200218,
"volume_molar": 6.866554125880907,
"formula_full": "V4 Zn2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 1
},
{
"id": "jvasp-29468",
"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.224673883865601,
"density_atomic": 0.040144087852470076,
"volume": 448.38482981977774,
"volume_molar": 15.001314221240815,
"formula_full": "Hg6 As2 S8 Cl2",
"formula_reduced": "Hg3AsS4Cl",
"formula_anonymous": "ABC3D4",
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"spacegroup": 186
}
]
}