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{
"id": "jvasp-117223",
"created_at": "2022-09-04T14:38:48.771121Z",
"updated_at": "2022-09-04T14:38:48.771148Z",
"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:35:52.408000Z",
"structure_string": "Te2 Au2 Cl14\n1.0\n7.542840 0.171897 0.252868\n0.144380 7.512658 -0.075042\n-0.558678 -1.784864 8.868093\nTe Au Cl\n2 2 14\ndirect\n0.319498 0.224903 0.775220 Te\n0.680501 0.775099 0.224780 Te\n0.074355 0.781971 0.553420 Au\n0.925644 0.218030 0.446580 Au\n0.796876 0.675973 -0.017672 Cl\n0.203124 0.324028 0.017673 Cl\n0.101794 0.907097 0.809024 Cl\n0.898205 0.092904 0.190976 Cl\n0.777519 0.732442 0.576021 Cl\n0.222481 0.267560 0.423979 Cl\n0.951674 0.337085 0.703476 Cl\n0.579123 0.484691 0.231346 Cl\n0.371166 0.837582 0.533405 Cl\n0.628834 0.162419 0.466595 Cl\n0.408511 0.880684 0.131408 Cl\n0.591488 0.119318 0.868592 Cl\n0.048326 0.662916 0.296524 Cl\n0.420876 0.515311 0.768654 Cl\n",
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"formula_full": "Te2 Au2 Cl14",
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},
{
"id": "jvasp-48545",
"created_at": "2022-09-04T14:36:59.477272Z",
"updated_at": "2022-09-04T14:36:59.477291Z",
"structure_string": "Ca3 Mn1 O4\n1.0\n0.000000 2.367034 2.367034\n-4.712934 2.350299 -2.350299\n-4.712934 -2.350299 2.350299\nCa Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.499999 -0.000000 0.500000 Ca\n0.499999 0.500000 -0.000000 Ca\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.753250 0.753250 O\n0.499999 0.241790 0.758209 O\n0.499999 0.758209 0.241790 O\n0.000000 0.246750 0.246750 O\n",
"nsites": 8,
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"density": 3.7868333667514915,
"density_atomic": 0.07628005996203423,
"volume": 104.87668735422763,
"volume_molar": 7.894777171120885,
"formula_full": "Ca3 Mn1 O4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 65
},
{
"id": "jvasp-74403",
"created_at": "2022-09-04T14:35:58.866538Z",
"updated_at": "2022-09-04T14:35:58.866557Z",
"structure_string": "Be2 Cd1 Cl1\n1.0\n-1.673328 1.673328 6.494020\n1.673328 -1.673328 6.494020\n1.673328 1.673328 -6.494020\nBe Cd Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.500000 0.500000 0.000000 Cd\n0.750001 0.250000 0.500001 Cl\n",
"nsites": 4,
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},
{
"id": "jvasp-105258",
"created_at": "2022-09-04T14:36:56.643974Z",
"updated_at": "2022-09-04T14:36:56.643999Z",
"structure_string": "Sr6 Sm2\n1.0\n8.030660 -0.000000 0.000000\n-4.015330 6.954756 0.000000\n-0.000000 -0.000000 6.487628\nSr Sm\n6 2\ndirect\n0.171634 0.343268 0.250000 Sr\n0.656733 0.828367 0.250000 Sr\n0.171634 0.828367 0.250000 Sr\n0.828366 0.656733 0.750000 Sr\n0.343268 0.171634 0.750000 Sr\n0.828366 0.171634 0.750000 Sr\n0.333334 0.666667 0.750000 Sm\n0.666667 0.333334 0.250000 Sm\n",
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"elements": [
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{
"id": "jvasp-21041",
"created_at": "2022-09-04T14:38:32.056194Z",
"updated_at": "2022-09-04T14:38:32.056234Z",
"structure_string": "Ca4 Mg4 Sn4\n1.0\n4.681713 0.000000 0.000000\n0.000000 7.826301 0.000000\n0.000000 0.000000 8.763488\nCa Mg Sn\n4 4 4\ndirect\n0.749999 0.480103 0.683537 Ca\n0.749999 0.980103 0.816463 Ca\n0.250000 0.519897 0.316463 Ca\n0.250000 0.019897 0.183537 Ca\n0.749999 0.855560 0.436777 Mg\n0.250000 0.144440 0.563223 Mg\n0.250000 0.644439 0.936777 Mg\n0.749999 0.355560 0.063223 Mg\n0.749999 0.735434 0.116059 Sn\n0.250000 0.264565 0.883941 Sn\n0.749999 0.235435 0.383941 Sn\n0.250000 0.764565 0.616059 Sn\n",
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"volume": 321.09853941747593,
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"formula_full": "Ca4 Mg4 Sn4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-122950",
"created_at": "2022-09-04T14:38:55.179438Z",
"updated_at": "2022-09-04T14:38:55.179465Z",
"structure_string": "He1 V1\n1.0\n2.888079 -0.000000 -0.000000\n0.000000 2.888079 -0.000000\n0.000000 0.000000 2.888079\nHe V\n1 1\ndirect\n0.000000 0.000000 0.000000 He\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
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"elements": [
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"spacegroup": 221
},
{
"id": "jvasp-8175",
"created_at": "2022-09-04T14:36:54.334007Z",
"updated_at": "2022-09-04T14:36:54.334035Z",
"structure_string": "Ca2 Si1 O4\n1.0\n3.446938 -0.000000 -1.007575\n-0.294524 3.434332 -1.007575\n-0.005180 -0.005644 6.382094\nCa Si O\n2 1 4\ndirect\n0.646694 0.646693 0.293386 Ca\n0.353308 0.353308 0.706613 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 -0.000000 -0.000000 O\n0.000001 0.500000 -0.000000 O\n0.843998 0.843996 0.687991 O\n0.156004 0.156004 0.312008 O\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.09270101684434291,
"volume": 75.5115773083041,
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"formula_full": "Ca2 Si1 O4",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-112583",
"created_at": "2022-09-04T14:38:41.774888Z",
"updated_at": "2022-09-04T14:38:41.774916Z",
"structure_string": "Li2 Er2 S4 O16\n1.0\n7.443968 -0.000000 0.000000\n0.000000 7.443968 0.000000\n-0.000000 -0.000000 5.796162\nLi Er S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Er\n0.500000 0.000000 0.750000 Er\n0.775707 0.724294 0.750000 S\n0.224293 0.275707 0.750000 S\n0.724294 0.224293 0.250000 S\n0.275707 0.775707 0.250000 S\n0.709801 0.406958 0.348393 O\n0.290199 0.593042 0.348393 O\n0.093042 0.790199 0.151607 O\n0.906958 0.209801 0.151607 O\n0.406958 0.290199 0.651606 O\n0.593042 0.709801 0.651606 O\n0.186673 0.414887 0.933746 O\n0.414887 0.813327 0.066253 O\n0.313327 0.914888 0.433747 O\n0.686673 0.085113 0.433747 O\n0.209801 0.093042 0.848393 O\n0.585113 0.186673 0.066253 O\n0.085113 0.313327 0.566253 O\n0.914888 0.686673 0.566253 O\n0.813327 0.585113 0.933746 O\n0.790199 0.906958 0.848393 O\n",
"nsites": 24,
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],
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"formula_full": "Li2 Er2 S4 O16",
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{
"id": "jvasp-3231",
"created_at": "2022-09-04T14:36:32.579901Z",
"updated_at": "2022-09-04T14:36:32.579935Z",
"structure_string": "Ba2 Li2 P2\n1.0\n2.253662 -3.903457 0.000000\n2.253662 3.903457 0.000000\n0.000000 0.000000 8.731803\nBa Li P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Li\n0.666667 0.333332 0.250000 Li\n0.333332 0.666667 0.250000 P\n0.666667 0.333332 0.750000 P\n",
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],
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"formula_full": "Ba2 Li2 P2",
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"spacegroup": 194
},
{
"id": "jvasp-53547",
"created_at": "2022-09-04T14:38:14.436212Z",
"updated_at": "2022-09-04T14:38:14.436245Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.774314 -6.537300 -0.000000\n3.774310 6.537302 -0.000000\n0.000000 -0.000000 12.685118\nNa Nd Cl\n3 5 18\ndirect\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.273271 Na\n0.000000 0.000000 0.726729 Na\n0.666667 0.333333 0.831277 Nd\n0.666667 0.333333 0.168724 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.340526 Nd\n0.333333 0.666667 0.659474 Nd\n0.614093 0.700892 0.835740 Cl\n0.290829 0.905631 0.500000 Cl\n0.299107 0.913201 0.164260 Cl\n0.299107 0.913201 0.835740 Cl\n0.919062 0.612308 0.673173 Cl\n0.919062 0.612308 0.326827 Cl\n0.914727 0.609641 0.000000 Cl\n0.094368 0.385198 0.500000 Cl\n0.693246 0.080937 0.326827 Cl\n0.086799 0.385906 0.835740 Cl\n0.693246 0.080937 0.673173 Cl\n0.614093 0.700892 0.164260 Cl\n0.694915 0.085273 0.000000 Cl\n0.387691 0.306753 0.673173 Cl\n0.387691 0.306753 0.326827 Cl\n0.390359 0.305084 0.000000 Cl\n0.086799 0.385906 0.164260 Cl\n0.614802 0.709171 0.500000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:03.972018Z",
"updated_at": "2022-09-04T14:38:03.972048Z",
"structure_string": "Li3 Mn6 F18\n1.0\n8.703971 0.000000 0.000000\n-4.351985 7.537556 -0.000021\n0.000000 0.000035 4.624912\nLi Mn F\n3 6 18\ndirect\n0.333336 0.666675 0.506526 Li\n-0.000009 0.000000 0.000000 Li\n0.666660 0.333326 0.493474 Li\n0.685028 0.685031 0.499998 Mn\n0.314961 0.000000 0.500000 Mn\n0.649389 0.000000 0.000000 Mn\n-0.000002 0.314970 0.500002 Mn\n-0.000005 0.649391 -0.000004 Mn\n0.350604 0.350609 0.000004 Mn\n0.439566 0.225211 0.729319 F\n0.774784 0.214363 0.729318 F\n0.785639 0.560418 0.729314 F\n0.893594 0.773578 0.231911 F\n0.540915 0.106815 0.257077 F\n0.565894 0.459076 0.257087 F\n0.773583 0.893606 0.768075 F\n0.459082 0.565902 0.742930 F\n0.120017 0.226423 0.768089 F\n0.560420 0.785638 0.270682 F\n0.225222 0.439583 0.270685 F\n0.893180 0.434099 0.257069 F\n0.434100 0.893186 0.742923 F\n0.106819 0.540925 0.742913 F\n0.214357 0.774791 0.270681 F\n0.106387 0.879985 0.768073 F\n0.226403 0.120016 0.231927 F\n0.879977 0.106396 0.231925 F\n",
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]
}