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{
"id": "jvasp-10146",
"created_at": "2022-09-04T14:37:12.376334Z",
"updated_at": "2022-09-04T14:37:12.376361Z",
"structure_string": "Ti2 Hg2 O6\n1.0\n4.742768 0.004510 2.903988\n1.629220 4.454157 2.903988\n0.006444 0.004510 5.561201\nTi Hg O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.749999 0.750001 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.167106 0.750001 0.332894 O\n0.750000 0.332894 0.167107 O\n0.332893 0.167107 0.750000 O\n0.832893 0.250000 0.667107 O\n0.667106 0.832894 0.250000 O\n0.249999 0.667107 0.832894 O\n",
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{
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"structure_string": "Ba2 Yb1 Re1 O6\n1.0\n5.138850 0.000000 2.966916\n1.712950 4.844954 2.966916\n-0.000000 0.000000 5.933832\nYb Ba Re O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 Yb\n0.250000 0.250000 0.250000 Ba\n0.750000 0.749999 0.750001 Ba\n0.000000 0.000000 0.000000 Re\n0.231303 0.768697 0.768698 O\n0.231303 0.768697 0.231303 O\n0.768698 0.231302 0.768698 O\n0.231303 0.231302 0.768697 O\n0.768698 0.231302 0.231303 O\n0.768698 0.768697 0.231304 O\n",
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{
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"created_at": "2022-09-04T14:37:19.462737Z",
"updated_at": "2022-09-04T14:37:19.462752Z",
"structure_string": "Mn2 Sn2 O6\n1.0\n4.765867 -0.020819 3.220363\n1.699702 4.452521 3.220363\n-0.030372 -0.020819 5.751809\nMn Sn O\n2 2 6\ndirect\n0.363712 0.363710 0.363711 Mn\n0.636290 0.636288 0.636288 Mn\n0.149838 0.149839 0.149840 Sn\n0.850163 0.850161 0.850160 Sn\n0.764980 0.445900 0.047205 O\n0.445900 0.047205 0.764980 O\n0.047206 0.764979 0.445900 O\n0.235021 0.554100 0.952793 O\n0.952795 0.235021 0.554098 O\n0.554101 0.952792 0.235020 O\n",
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"volume": 122.90073048173808,
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"formula_full": "Mn2 Sn2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-56453",
"created_at": "2022-09-04T14:37:32.764335Z",
"updated_at": "2022-09-04T14:37:32.764354Z",
"structure_string": "Th2 Br8\n1.0\n6.945472 2.878225 -3.660800\n-1.480133 7.371089 -3.660800\n-1.534783 -2.878224 7.699706\nTh Br\n2 8\ndirect\n0.375000 0.125000 0.250000 Th\n0.625001 0.875001 0.750001 Th\n0.676101 0.538716 0.813440 Br\n0.362661 0.176101 0.637386 Br\n0.323900 0.461285 0.186561 Br\n0.961285 0.274725 0.137385 Br\n0.038716 0.725277 0.862616 Br\n0.774724 0.137340 0.313440 Br\n0.637340 0.823901 0.362616 Br\n0.225277 0.862661 0.686562 Br\n",
"nsites": 10,
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"volume": 312.97316866604524,
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"formula_full": "Th2 Br8",
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{
"id": "jvasp-11497",
"created_at": "2022-09-04T14:37:18.126379Z",
"updated_at": "2022-09-04T14:37:18.126399Z",
"structure_string": "Y2 Sb2 O6\n1.0\n1.879586 -3.255539 0.000000\n1.879586 3.255539 -0.000000\n-0.000000 -0.000000 12.818185\nY Sb O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666668 0.333334 0.750000 Sb\n0.333334 0.666668 0.250000 Sb\n0.333334 0.666668 0.425870 O\n0.666668 0.333334 0.925871 O\n0.666668 0.333334 0.574130 O\n0.333334 0.666668 0.074130 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
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"O"
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"density": 5.476127250818888,
"density_atomic": 0.06374679654072468,
"volume": 156.8706279006741,
"volume_molar": 9.446970023274426,
"formula_full": "Y2 Sb2 O6",
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{
"id": "jvasp-21964",
"created_at": "2022-09-04T14:37:31.396672Z",
"updated_at": "2022-09-04T14:37:31.396693Z",
"structure_string": "Ba2 Dy1 Re1 O6\n1.0\n5.164606 0.000000 2.981786\n1.721535 4.869237 2.981786\n0.000000 0.000000 5.963573\nBa Dy Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750000 Ba\n0.500001 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Re\n0.234787 0.765215 0.765214 O\n0.234787 0.765215 0.234786 O\n0.765215 0.234786 0.765214 O\n0.234786 0.234786 0.765214 O\n0.765215 0.234786 0.234786 O\n0.765215 0.765215 0.234786 O\n",
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"density_atomic": 0.06667996317262169,
"volume": 149.97008882731248,
"volume_molar": 9.031409847077791,
"formula_full": "Ba2 Dy1 Re1 O6",
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"spacegroup": 225
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{
"id": "jvasp-22548",
"created_at": "2022-09-04T14:37:31.409835Z",
"updated_at": "2022-09-04T14:37:31.409857Z",
"structure_string": "Rb2 N2 O6\n1.0\n9.149218 -0.699444 -0.699444\n4.224887 4.224887 -0.000000\n4.224887 -0.000000 4.224887\nRb N O\n2 2 6\ndirect\n0.250000 0.500001 0.500001 Rb\n0.750000 0.500001 0.500001 Rb\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.000000 N\n-0.000000 0.212215 0.000000 O\n-0.000000 0.000000 0.787786 O\n0.500000 0.000000 0.212215 O\n0.500000 0.787787 0.000000 O\n0.500000 0.212215 0.787787 O\n-0.000000 0.787786 0.212215 O\n",
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"O"
],
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"density_atomic": 0.053112325739107374,
"volume": 188.28021294192462,
"volume_molar": 11.338499446590436,
"formula_full": "Rb2 N2 O6",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-30630",
"created_at": "2022-09-04T14:37:20.065105Z",
"updated_at": "2022-09-04T14:37:20.065134Z",
"structure_string": "Mg4 Cr2 N4\n1.0\n4.105987 0.000000 1.650171\n1.391026 4.617790 2.472205\n-0.128988 0.174104 6.254331\nMg Cr N\n4 2 4\ndirect\n0.674759 0.258554 0.391931 Mg\n0.325243 0.741445 0.608070 Mg\n0.021039 0.714482 0.243440 Mg\n0.978962 0.285517 0.756561 Mg\n0.361089 0.151161 0.126661 Cr\n0.638912 0.848838 0.873339 Cr\n0.178918 0.250968 0.391199 N\n0.821083 0.749032 0.608802 N\n0.487040 0.249561 0.776358 N\n0.512961 0.750438 0.223642 N\n",
"nsites": 10,
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],
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"volume": 118.20102755344834,
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"formula_full": "Mg4 Cr2 N4",
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"spacegroup": 12
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{
"id": "jvasp-34218",
"created_at": "2022-09-04T14:37:12.905368Z",
"updated_at": "2022-09-04T14:37:12.905377Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n6.197039 -0.022813 -0.016279\n3.016900 5.412980 -0.014364\n3.016574 1.762991 5.117895\nTb Ba O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.500000 0.500001 Tb\n0.250003 0.250041 0.249956 Ba\n0.749996 0.749959 0.750046 Ba\n0.681016 0.250164 0.819001 O\n0.318982 0.749836 0.181001 O\n0.181022 0.318983 0.750156 O\n0.818977 0.681017 0.249845 O\n0.249988 0.819091 0.680905 O\n0.750011 0.180909 0.319097 O\n",
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"volume": 172.3663501112741,
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"formula_full": "Ba2 Tb2 O6",
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"spacegroup": 167
},
{
"id": "jvasp-22549",
"created_at": "2022-09-04T14:37:31.113181Z",
"updated_at": "2022-09-04T14:37:31.113205Z",
"structure_string": "Ga4 Te6\n1.0\n8.474904 0.008726 0.006170\n6.367516 10.954432 -0.047498\n4.245012 4.853709 3.432090\nGa Te\n4 6\ndirect\n0.121408 0.993109 0.246179 Ga\n0.125913 0.667464 0.258119 Ga\n0.621408 0.340224 0.225507 Ga\n0.625913 0.665870 0.260511 Ga\n0.977230 0.004873 0.998342 Te\n0.010310 0.321406 0.037930 Te\n0.510309 0.011927 0.002149 Te\n0.015140 0.633789 0.028467 Te\n0.477231 0.328460 0.012961 Te\n0.515139 0.699545 0.929833 Te\n",
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"formula_full": "Ga4 Te6",
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{
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"created_at": "2022-09-04T14:37:19.853811Z",
"updated_at": "2022-09-04T14:37:19.853839Z",
"structure_string": "Dy4 Co2 Si4\n1.0\n4.030274 0.000000 0.953502\n1.966478 5.207321 0.682420\n0.004840 -0.031743 8.973903\nDy Co Si\n4 2 4\ndirect\n0.186262 0.732914 0.894562 Dy\n0.813737 0.267087 0.105437 Dy\n0.998814 0.330647 0.671722 Dy\n0.001185 0.669353 0.328277 Dy\n0.726765 0.924150 0.622320 Co\n0.273234 0.075850 0.377680 Co\n0.493856 0.138895 0.873391 Si\n0.506143 0.861105 0.126610 Si\n0.346775 0.739388 0.567060 Si\n0.653224 0.260612 0.432940 Si\n",
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{
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"created_at": "2022-09-04T14:37:20.053923Z",
"updated_at": "2022-09-04T14:37:20.053940Z",
"structure_string": "Bi2 F8\n1.0\n-5.318339 0.072927 0.656723\n-0.004176 -5.325264 0.600250\n2.050219 1.977700 4.272000\nBi F\n2 8\ndirect\n-0.000798 0.501256 0.001269 Bi\n0.498274 0.002170 0.001213 Bi\n0.770560 0.737650 0.761909 F\n0.762581 0.730182 0.240573 F\n0.368079 0.404835 0.243366 F\n0.237574 0.869053 0.256573 F\n0.095763 0.132155 0.759146 F\n0.234582 0.601228 0.759622 F\n0.631604 0.262688 0.745906 F\n0.898963 0.266139 0.242950 F\n",
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]
}