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{
"id": "jvasp-10852",
"created_at": "2022-09-04T14:37:07.006068Z",
"updated_at": "2022-09-04T14:37:07.006083Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.781591 0.000000 0.000000\n-0.000000 3.781591 0.000000\n0.000000 0.000000 9.701589\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.212447 Ti\n0.500000 0.500000 0.736263 Zn\n0.000000 0.000000 0.526715 Bi\n0.000000 0.000000 -0.003456 Bi\n0.500000 0.500000 0.389828 O\n0.500000 0.000000 0.652130 O\n0.000000 0.500000 0.152247 O\n0.000000 0.500000 0.652130 O\n0.500000 0.500000 0.938750 O\n0.500000 0.000000 0.152247 O\n",
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{
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"structure_string": "Sr4 Ca2 U2 O12\n1.0\n0.000000 5.951673 -0.004149\n6.116528 0.000000 0.000000\n0.000000 -5.912993 -8.476958\nSr Ca U O\n4 2 2 12\ndirect\n0.734224 0.548637 0.247493 Sr\n0.265776 0.048636 0.252508 Sr\n0.734224 0.951364 0.747493 Sr\n0.265776 0.451364 0.752508 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.247501 0.719367 0.560946 O\n0.752500 0.219366 0.939055 O\n0.666236 0.688869 0.950414 O\n0.333765 0.188869 0.549587 O\n0.333765 0.311131 0.049587 O\n0.130662 0.042755 0.734952 O\n0.869338 0.957246 0.265049 O\n0.130662 0.457245 0.234952 O\n0.247501 0.780634 0.060946 O\n0.869338 0.542755 0.765049 O\n0.666235 0.811131 0.450414 O\n0.752499 0.280634 0.439055 O\n",
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"formula_full": "Sr4 Ca2 U2 O12",
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{
"id": "jvasp-104502",
"created_at": "2022-09-04T14:37:06.272291Z",
"updated_at": "2022-09-04T14:37:06.272328Z",
"structure_string": "K2 Na1 Ce1 Cl6\n1.0\n6.588984 -0.000000 3.804151\n2.196328 6.212153 3.804151\n-0.000000 -0.000000 7.608303\nK Na Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.747227 0.252772 0.252773 Cl\n0.252773 0.252772 0.747227 Cl\n0.252773 0.747227 0.747227 Cl\n0.252773 0.747227 0.252772 Cl\n0.747227 0.252772 0.747227 Cl\n0.747227 0.747227 0.252772 Cl\n",
"nsites": 10,
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"density_atomic": 0.0321108353382308,
"volume": 311.42135963352257,
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"formula_full": "K2 Na1 Ce1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-21357",
"created_at": "2022-09-04T14:37:14.310854Z",
"updated_at": "2022-09-04T14:37:14.310881Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.168759 0.128755 1.203999\n1.446706 6.468679 0.532737\n0.186351 -0.104935 6.646416\nZn Si Ni O\n2 4 2 12\ndirect\n0.750000 0.239393 0.760609 Zn\n0.250001 0.760609 0.239393 Zn\n0.239977 0.217425 0.389330 Si\n0.260022 0.610671 0.782577 Si\n0.739977 0.389330 0.217425 Si\n0.760023 0.782577 0.610671 Si\n0.249999 0.096371 0.903632 Ni\n0.750000 0.903633 0.096369 Ni\n0.645897 0.960583 0.794533 O\n0.854104 0.205467 0.039419 O\n0.628140 0.623615 0.134386 O\n0.871860 0.865616 0.376386 O\n0.371860 0.376385 0.865615 O\n0.014549 0.610856 0.673118 O\n0.985450 0.389146 0.326883 O\n0.514551 0.673118 0.610857 O\n0.354103 0.039419 0.205468 O\n0.485451 0.326884 0.389144 O\n0.128140 0.134385 0.623615 O\n0.145897 0.794534 0.960582 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 219.65276795389863,
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"formula_full": "Zn2 Si4 Ni2 O12",
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{
"id": "jvasp-12612",
"created_at": "2022-09-04T14:37:06.622290Z",
"updated_at": "2022-09-04T14:37:06.622314Z",
"structure_string": "Ba2 U1 Co1 O6\n1.0\n5.139531 0.000000 2.967310\n1.713177 4.845596 2.967310\n-0.000000 -0.000000 5.934618\nBa U Co O\n2 1 1 6\ndirect\n0.250000 0.250001 0.250000 Ba\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 U\n0.499999 0.499999 0.500001 Co\n0.250549 0.749452 0.749451 O\n0.250549 0.749452 0.250548 O\n0.749452 0.250548 0.749451 O\n0.250549 0.250548 0.749452 O\n0.749452 0.250548 0.250549 O\n0.749452 0.749452 0.250550 O\n",
"nsites": 10,
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"formula_full": "Ba2 U1 Co1 O6",
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"spacegroup": 225
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{
"id": "jvasp-10702",
"created_at": "2022-09-04T14:37:14.560102Z",
"updated_at": "2022-09-04T14:37:14.560129Z",
"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.320699 0.000000 3.071907\n1.773566 5.016403 3.071907\n0.000000 0.000000 6.143814\nBa Pr Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500001 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sb\n0.231498 0.768502 0.768503 O\n0.231498 0.768502 0.231497 O\n0.768503 0.231497 0.768503 O\n0.231497 0.231497 0.768503 O\n0.768503 0.231497 0.231497 O\n0.768504 0.768502 0.231498 O\n",
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"formula_full": "Ba2 Pr1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-100902",
"created_at": "2022-09-04T14:37:08.290462Z",
"updated_at": "2022-09-04T14:37:08.290482Z",
"structure_string": "K2 Tl1 Au1 Cl6\n1.0\n6.460601 0.000000 3.730030\n2.153534 6.091113 3.730030\n0.000000 0.000000 7.460060\nK Tl Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742947 0.257052 0.257053 Cl\n0.257052 0.257052 0.742948 Cl\n0.257052 0.742947 0.742948 Cl\n0.257052 0.742947 0.257053 Cl\n0.742947 0.257052 0.742948 Cl\n0.742947 0.742947 0.257053 Cl\n",
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"formula_full": "K2 Tl1 Au1 Cl6",
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{
"id": "jvasp-21297",
"created_at": "2022-09-04T14:37:07.151659Z",
"updated_at": "2022-09-04T14:37:07.151670Z",
"structure_string": "Ca2 Cu2 Si4 O12\n1.0\n5.136523 0.029170 1.090276\n1.278639 6.573335 0.604477\n0.017132 -0.006285 6.723743\nCa Cu Si O\n2 2 4 12\ndirect\n0.749999 0.297345 0.702655 Ca\n0.250001 0.702655 0.297346 Ca\n0.249999 0.096376 0.903624 Cu\n0.749998 0.903626 0.096377 Cu\n0.280768 0.192310 0.378382 Si\n0.219230 0.621618 0.807689 Si\n0.780768 0.378382 0.192311 Si\n0.719231 0.807690 0.621619 Si\n0.631858 0.976308 0.795557 O\n0.868141 0.204443 0.023693 O\n0.677358 0.606191 0.108792 O\n0.822640 0.891210 0.393810 O\n0.322640 0.393808 0.891209 O\n0.981833 0.628535 0.672883 O\n0.018165 0.371465 0.327118 O\n0.481835 0.672882 0.628536 O\n0.368140 0.023692 0.204444 O\n0.518165 0.327119 0.371464 O\n0.177359 0.108790 0.606190 O\n0.131859 0.795557 0.976308 O\n",
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{
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"updated_at": "2022-09-04T14:37:12.810039Z",
"structure_string": "Sr2 Zn1 Re1 O6\n1.0\n4.853214 -0.000080 -2.774779\n-1.586427 4.586718 -2.774732\n0.022222 0.031253 5.670707\nSr Zn Re O\n2 1 1 6\ndirect\n0.750006 0.250001 0.500006 Sr\n0.249992 0.749998 0.499991 Sr\n-0.000001 0.000001 0.000001 Zn\n0.500000 0.500001 0.000002 Re\n0.259902 0.259920 0.519814 O\n0.740096 0.740079 0.480183 O\n0.305779 0.213649 -0.000008 O\n0.694221 0.786352 0.000009 O\n0.213667 0.694214 0.000004 O\n0.786332 0.305786 -0.000003 O\n",
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"structure_string": "Sr2 Ga1 Sb1 O6\n1.0\n4.825738 -0.000000 -2.785327\n-1.607640 4.550082 -2.785327\n0.040996 0.057964 5.644123\nSr Ga Sb O\n2 1 1 6\ndirect\n0.250000 0.749999 0.499999 Sr\n0.750001 0.249999 0.499999 Sr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000001 Sb\n0.792878 0.708494 -0.000001 O\n0.291505 0.792877 -0.000001 O\n0.708495 0.207122 -0.000000 O\n0.207123 0.291505 -0.000000 O\n0.251661 0.251660 0.503321 O\n0.748340 0.748338 0.496677 O\n",
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{
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"structure_string": "Ba1 Mg1 C2 O6\n1.0\n4.595986 -0.040206 4.212544\n1.828354 4.216851 4.212544\n-0.061843 -0.040206 6.234163\nBa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.499999 0.499999 Mg\n0.759592 0.759589 0.759590 C\n0.240410 0.240409 0.240409 C\n0.051336 0.610448 0.610448 O\n0.610450 0.051334 0.610448 O\n0.389552 0.389550 0.948663 O\n0.948666 0.389550 0.389550 O\n0.389551 0.948663 0.389551 O\n0.610449 0.610448 0.051335 O\n",
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"formula_full": "Ba1 Mg1 C2 O6",
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"spacegroup": 166
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{
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],
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"formula_full": "Na2 Ag1 Rh1 F6",
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}