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{
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"results": [
{
"id": "jvasp-50970",
"created_at": "2022-09-04T14:36:55.288621Z",
"updated_at": "2022-09-04T14:36:55.288635Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n7.773339 0.000000 0.000000\n-0.000000 7.773339 0.000000\n0.000000 0.000000 15.077403\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.333049 Sr\n0.000000 0.000000 0.666951 Sr\n0.500000 0.500000 0.166951 Sr\n0.500000 0.500000 0.833048 Sr\n0.809735 0.190265 0.500000 I\n0.690265 0.690265 0.000000 I\n0.702749 0.702749 0.673894 I\n0.702749 0.702749 0.326106 I\n0.297251 0.297251 0.673894 I\n0.190265 0.809735 0.500000 I\n0.309735 0.309735 0.000000 I\n0.797251 0.202749 0.173894 I\n0.202749 0.797251 0.826106 I\n0.202749 0.797251 0.173894 I\n0.297251 0.297251 0.326106 I\n0.797251 0.202749 0.826106 I\n",
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{
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"structure_string": "Ni2 H4 Se2 O10\n1.0\n5.059000 -0.039829 -1.610594\n-1.291343 4.891574 -1.610594\n-0.009740 -0.012543 7.555105\nNi H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.632126 0.031198 0.199372 H\n0.468802 0.867873 0.300630 H\n0.367874 0.968801 0.800630 H\n0.531198 0.132126 0.699372 H\n0.913845 0.586155 0.750001 Se\n0.086155 0.413845 0.250000 Se\n0.195470 0.293653 0.432011 O\n0.809473 0.239540 0.652069 O\n0.739541 0.309473 0.152069 O\n0.190527 0.760459 0.347932 O\n0.375576 0.124424 0.750001 O\n0.624424 0.875575 0.250001 O\n0.793654 0.695469 0.932012 O\n0.804531 0.706346 0.567991 O\n0.206347 0.304530 0.067990 O\n0.260460 0.690527 0.847933 O\n",
"nsites": 18,
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"volume": 186.36797248515458,
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"formula_full": "Ni2 H4 Se2 O10",
"formula_reduced": "NiH2SeO5",
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{
"id": "jvasp-74466",
"created_at": "2022-09-04T14:35:42.143573Z",
"updated_at": "2022-09-04T14:35:42.143599Z",
"structure_string": "Be2 Zn1 Si1\n1.0\n-1.793877 1.793877 3.675222\n1.793877 -1.793877 3.675222\n1.793877 1.793877 -3.675222\nBe Zn Si\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Zn\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Si-Zn",
"density": 3.9144300982186375,
"density_atomic": 0.0845534045425702,
"volume": 47.307379538882024,
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"formula_full": "Be2 Zn1 Si1",
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"spacegroup": 119
},
{
"id": "jvasp-90786",
"created_at": "2022-09-04T14:35:45.649988Z",
"updated_at": "2022-09-04T14:35:45.650009Z",
"structure_string": "Mg2 Ti6\n1.0\n4.743304 0.000000 0.000000\n0.000000 5.808879 0.000000\n0.000000 0.000000 5.170211\nMg Ti\n2 6\ndirect\n0.000000 0.000000 0.156619 Mg\n0.500000 0.500000 0.843381 Mg\n0.000000 0.251885 0.652301 Ti\n0.000000 0.500000 0.166379 Ti\n0.000000 0.748115 0.652301 Ti\n0.500000 0.000000 0.833621 Ti\n0.500000 0.248115 0.347699 Ti\n0.500000 0.751885 0.347699 Ti\n",
"nsites": 8,
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"elements": [
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"density": 3.914386920943855,
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"volume": 142.45626615230492,
"volume_molar": 10.723646086415046,
"formula_full": "Mg2 Ti6",
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"spacegroup": 59
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{
"id": "jvasp-92691",
"created_at": "2022-09-04T14:35:49.374104Z",
"updated_at": "2022-09-04T14:35:49.374131Z",
"structure_string": "Mg1 Br2 O2\n1.0\n0.316804 0.000000 -4.090891\n-3.462008 -3.299404 0.849382\n-3.462008 3.299404 0.849382\nMg Br O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.641156 0.277261 0.277261 Br\n0.358845 0.722740 0.722740 Br\n0.000001 0.704417 0.295583 O\n0.000001 0.295583 0.704417 O\n",
"nsites": 5,
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"elements": [
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"volume": 91.68126319357322,
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"formula_full": "Mg1 Br2 O2",
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{
"id": "jvasp-120291",
"created_at": "2022-09-04T14:38:53.583450Z",
"updated_at": "2022-09-04T14:38:53.583476Z",
"structure_string": "Li1 Y1 O1\n1.0\n4.030466 0.000000 -0.000000\n-2.015233 3.490486 0.000000\n-0.000000 0.000000 3.372975\nLi Y O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.666668 0.333334 0.000000 Y\n0.333335 0.666668 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.063221816529439,
"volume": 47.45197409193488,
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"formula_full": "Li1 Y1 O1",
"formula_reduced": "LiYO",
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},
{
"id": "jvasp-68603",
"created_at": "2022-09-04T14:36:01.521118Z",
"updated_at": "2022-09-04T14:36:01.521145Z",
"structure_string": "Mn1 Be1 Cl1\n1.0\n1.506253 -2.608907 -0.000000\n1.506253 2.608907 -0.000000\n-0.000000 -0.000000 5.366216\nMn Be Cl\n1 1 1\ndirect\n0.333332 0.666666 0.683552 Mn\n0.000000 0.000000 0.994749 Be\n0.666666 0.333332 0.321701 Cl\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.07113225656888743,
"volume": 42.17495893856081,
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"formula_full": "Mn1 Be1 Cl1",
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"spacegroup": 156
},
{
"id": "jvasp-99798",
"created_at": "2022-09-04T14:36:37.779399Z",
"updated_at": "2022-09-04T14:36:37.779425Z",
"structure_string": "Li1 Y3\n1.0\n4.878521 -0.000000 -0.000000\n0.000000 4.878521 -0.000000\n0.000000 -0.000000 4.878521\nLi Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n",
"nsites": 4,
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"elements": [
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"density": 3.9137545236169,
"density_atomic": 0.03445049409119901,
"volume": 116.10863952810102,
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"formula_full": "Li1 Y3",
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"spacegroup": 221
},
{
"id": "jvasp-110714",
"created_at": "2022-09-04T14:38:36.983517Z",
"updated_at": "2022-09-04T14:38:36.983550Z",
"structure_string": "Rb2 Na1 Pr1 I6\n1.0\n7.531905 -0.000000 4.348548\n2.510635 7.101149 4.348548\n-0.000000 -0.000000 8.697095\nRb Na Pr I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.748025 0.251975 0.251975 I\n0.251976 0.251975 0.748025 I\n0.251976 0.748025 0.748025 I\n0.251976 0.748025 0.251975 I\n0.748025 0.251975 0.748025 I\n0.748026 0.748025 0.251975 I\n",
"nsites": 10,
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"density_atomic": 0.021497716287756204,
"volume": 465.1656885850426,
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"formula_full": "Rb2 Na1 Pr1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-13404",
"created_at": "2022-09-04T14:37:17.962669Z",
"updated_at": "2022-09-04T14:37:17.962682Z",
"structure_string": "Rb4 Ge4 Br12\n1.0\n7.477955 0.000000 0.000000\n0.000000 8.107486 0.000000\n0.000000 0.000000 11.137467\nRb Ge Br\n4 4 12\ndirect\n0.966457 0.416316 0.749615 Rb\n0.466458 0.083684 0.249615 Rb\n0.533542 0.916316 0.749615 Rb\n0.033542 0.583685 0.249615 Rb\n0.484805 0.472262 0.516586 Ge\n0.515195 0.527739 0.016586 Ge\n0.015195 0.972262 0.516586 Ge\n0.984804 0.027739 0.016586 Ge\n0.578358 0.502374 0.245567 Br\n0.921641 0.002373 0.245567 Br\n0.692150 0.186928 0.964840 Br\n0.421642 0.497627 0.745567 Br\n0.807849 0.686928 0.964840 Br\n0.178037 0.296277 0.038592 Br\n0.307849 0.813073 0.464840 Br\n0.821963 0.703723 0.538592 Br\n0.078358 -0.002373 0.745567 Br\n0.321963 0.796278 0.038592 Br\n0.192151 0.313073 0.464840 Br\n0.678036 0.203723 0.538592 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Ge-Rb",
"density": 3.9132716666377974,
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"volume": 675.2358391049997,
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"formula_full": "Rb4 Ge4 Br12",
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{
"id": "jvasp-111407",
"created_at": "2022-09-04T14:38:40.658418Z",
"updated_at": "2022-09-04T14:38:40.658435Z",
"structure_string": "Sr1 Ge1 P2 O8\n1.0\n4.689116 -0.039627 0.285107\n1.905995 4.284456 0.285107\n0.029757 0.019153 7.371749\nSr Ge P O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ge\n0.369469 0.369468 0.791569 P\n0.630532 0.630532 0.208432 P\n0.234823 0.234822 0.953920 O\n0.765177 0.765177 0.046081 O\n0.308911 0.308910 0.601281 O\n0.691089 0.691089 0.398720 O\n0.236507 0.731365 0.810319 O\n0.731367 0.236506 0.810319 O\n0.763494 0.268634 0.189682 O\n0.268634 0.763493 0.189682 O\n",
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"density_atomic": 0.08075064273500282,
"volume": 148.60562830911542,
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"formula_full": "Sr1 Ge1 P2 O8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 12
},
{
"id": "jvasp-40994",
"created_at": "2022-09-04T14:37:33.453104Z",
"updated_at": "2022-09-04T14:37:33.453131Z",
"structure_string": "Sr1 Ni2 P2 H4 O10\n1.0\n-4.481253 -3.011150 -0.006255\n4.481253 -3.011150 0.006255\n-3.037094 0.000000 6.772364\nSr Ni P H O\n1 2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.499998 Ni\n0.999999 0.500000 0.500000 Ni\n0.586399 0.413601 0.222549 P\n0.413601 0.586399 0.777451 P\n0.255280 0.744720 0.207464 H\n0.073840 0.926160 0.365868 H\n0.926160 0.073840 0.634132 H\n0.744720 0.255280 0.792535 H\n0.299338 0.700661 0.661728 O\n0.814736 0.185263 0.638991 O\n0.185263 0.814737 0.361009 O\n0.700661 0.299339 0.338272 O\n0.703526 0.296474 0.003303 O\n0.265680 0.307247 0.272658 O\n0.296474 0.703526 0.996697 O\n0.307248 0.265680 0.727342 O\n0.692752 0.734320 0.272658 O\n0.734321 0.692753 0.727342 O\n",
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"formula_full": "Sr1 Ni2 P2 H4 O10",
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}