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{
"id": "jvasp-50489",
"created_at": "2022-09-04T14:36:50.524554Z",
"updated_at": "2022-09-04T14:36:50.524566Z",
"structure_string": "Li12 Mn2 S8\n1.0\n7.983206 0.000000 0.000000\n0.000000 7.983206 0.000000\n0.000000 -0.000000 5.748076\nLi Mn S\n12 2 8\ndirect\n0.773262 0.773262 0.500000 Li\n0.726739 0.726739 0.000000 Li\n0.000000 0.500000 0.533560 Li\n0.000000 0.500000 0.033559 Li\n0.726739 0.273261 0.000000 Li\n0.273261 0.273261 0.000000 Li\n0.273261 0.726739 0.000000 Li\n0.773262 0.226739 0.500000 Li\n0.500000 0.000000 0.966442 Li\n0.500000 0.000000 0.466441 Li\n0.226739 0.773262 0.500000 Li\n0.226739 0.226739 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.756875 0.500000 0.280663 S\n0.500000 0.756875 0.719337 S\n0.256875 0.000000 0.219337 S\n0.743125 0.000000 0.219337 S\n0.500000 0.243125 0.719337 S\n0.000000 0.256875 0.780664 S\n0.243125 0.500000 0.280663 S\n0.000000 0.743125 0.780664 S\n",
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{
"id": "jvasp-32223",
"created_at": "2022-09-04T14:36:18.166490Z",
"updated_at": "2022-09-04T14:36:18.166528Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.556073 0.030858 2.750520\n1.166058 5.432422 2.750520\n0.072798 0.059165 6.481004\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199330 0.582253 0.280484 H\n0.417746 0.800669 0.719515 H\n0.800670 0.417746 0.719514 H\n0.674907 0.209815 0.766980 H\n0.790183 0.325094 0.233020 H\n0.731519 0.731518 0.842384 H\n0.209816 0.674905 0.766980 H\n0.181350 0.181351 0.452507 H\n0.818650 0.818651 0.547491 H\n0.268482 0.268481 0.157614 H\n0.325094 0.790184 0.233019 H\n0.582253 0.199330 0.280485 H\n0.276213 0.276212 0.826696 Cl\n0.723787 0.723787 0.173305 Cl\n0.715312 0.715310 0.704338 O\n0.284689 0.284688 0.295663 O\n0.834106 0.238999 0.739088 O\n0.761001 0.165894 0.260910 O\n0.239000 0.834105 0.739088 O\n0.165894 0.761000 0.260910 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Ni1 H12 Cl2 O6",
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{
"id": "jvasp-4183",
"created_at": "2022-09-04T14:37:19.134329Z",
"updated_at": "2022-09-04T14:37:19.134347Z",
"structure_string": "Be2 Cl4\n1.0\n4.739843 -0.000000 -2.221529\n-1.040164 4.508660 -2.219288\n-0.043697 0.059191 6.073985\nBe Cl\n2 4\ndirect\n0.250000 0.000000 -0.000000 Be\n0.750000 0.000000 -0.000000 Be\n0.613824 0.899542 0.227646 Cl\n0.386176 0.100458 0.772352 Cl\n0.113823 0.328105 0.227647 Cl\n0.886176 0.671895 0.772352 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Be-Cl",
"density": 2.0396910964815986,
"density_atomic": 0.04610955825112155,
"volume": 130.12486407531478,
"volume_molar": 13.060504130623547,
"formula_full": "Be2 Cl4",
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"spacegroup": 72
},
{
"id": "jvasp-118696",
"created_at": "2022-09-04T14:38:28.267433Z",
"updated_at": "2022-09-04T14:38:28.267460Z",
"structure_string": "Mg1 S1 O1\n1.0\n4.160366 -0.000000 0.000000\n-2.080183 3.602983 -0.000000\n-0.000000 0.000000 3.930206\nMg S O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666668 0.333333 0.000000 S\n0.333334 0.666666 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 2.0398348327421405,
"density_atomic": 0.05092278985663571,
"volume": 58.91271881304972,
"volume_molar": 11.826022841549518,
"formula_full": "Mg1 S1 O1",
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"spacegroup": 187
},
{
"id": "jvasp-118096",
"created_at": "2022-09-04T14:38:52.856290Z",
"updated_at": "2022-09-04T14:38:52.856316Z",
"structure_string": "Sr1 N1 Cl1\n1.0\n5.293755 -1.420732 0.000000\n-0.811887 4.589257 0.000000\n0.000000 0.000000 4.821862\nSr N Cl\n1 1 1\ndirect\n0.141002 0.477871 0.000000 Sr\n0.315664 0.064869 0.000000 N\n-0.255967 -0.220537 0.000000 Cl\n",
"nsites": 3,
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{
"id": "jvasp-117955",
"created_at": "2022-09-04T14:38:53.960865Z",
"updated_at": "2022-09-04T14:38:53.960895Z",
"structure_string": "Ca2 C2\n1.0\n5.182627 0.106237 0.496392\n2.648209 -2.563289 0.213297\n0.730929 0.096513 -6.178347\nCa C\n2 2\ndirect\n0.115706 0.133131 0.919685 Ca\n0.615674 0.133377 0.419674 Ca\n0.114858 0.133390 0.523243 C\n0.116453 0.133407 0.316123 C\n",
"nsites": 4,
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{
"id": "jvasp-117697",
"created_at": "2022-09-04T14:38:47.207024Z",
"updated_at": "2022-09-04T14:38:47.207048Z",
"structure_string": "Be2 S1\n1.0\n3.845740 -0.000000 0.000000\n-1.922870 3.330508 -0.000000\n0.000000 0.000000 3.181767\nBe S\n2 1\ndirect\n0.333332 0.666666 0.000000 Be\n0.666666 0.333333 0.000000 Be\n0.000000 0.000000 0.000000 S\n",
"nsites": 3,
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"elements": [
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"volume": 40.75292392749167,
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"formula_full": "Be2 S1",
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"spacegroup": 191
},
{
"id": "jvasp-12576",
"created_at": "2022-09-04T14:37:03.940694Z",
"updated_at": "2022-09-04T14:37:03.940722Z",
"structure_string": "Na2 Ga2 H8\n1.0\n4.733503 -0.045151 0.000000\n-0.370153 4.719224 0.000000\n0.000000 -0.000000 7.051346\nNa Ga H\n2 2 8\ndirect\n0.344941 0.344941 0.250000 Na\n0.655059 0.655058 0.750000 Na\n0.843535 0.843534 0.250000 Ga\n0.156465 0.156465 0.750000 Ga\n0.194470 0.824252 0.750000 H\n0.805530 0.175748 0.250000 H\n0.824252 0.194470 0.750000 H\n0.175748 0.805530 0.250000 H\n0.693282 0.693282 0.430977 H\n0.306718 0.306718 0.930977 H\n0.693282 0.693282 0.069023 H\n0.306718 0.306718 0.569024 H\n",
"nsites": 12,
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"volume": 157.39836976721654,
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"formula_full": "Na2 Ga2 H8",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
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{
"id": "jvasp-101828",
"created_at": "2022-09-04T14:36:54.456826Z",
"updated_at": "2022-09-04T14:36:54.456848Z",
"structure_string": "H4 C8 S4 O2\n1.0\n5.014094 0.010076 -0.029502\n-0.019260 6.174898 -0.989178\n0.024841 0.653462 6.736094\nH C S O\n4 8 4 2\ndirect\n0.654166 0.967673 0.861175 H\n0.653458 0.944576 0.606586 H\n0.654168 0.467850 0.361034 H\n0.653460 0.444566 0.106449 H\n0.392268 0.229816 0.238153 C\n0.392266 0.729722 0.738158 C\n0.153803 0.856131 0.738759 C\n0.153806 0.356223 0.238703 C\n0.915299 0.229808 0.238168 C\n0.653798 0.844194 0.736193 C\n0.915298 0.729715 0.738173 C\n0.653802 0.344284 0.236126 C\n0.948890 0.460252 0.739253 S\n0.948892 0.960352 0.239320 S\n0.358599 0.460259 0.739153 S\n0.358602 0.960358 0.239220 S\n0.153846 0.560702 0.239839 O\n0.153844 0.060619 0.739991 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "H4 C8 S4 O2",
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{
"id": "jvasp-91764",
"created_at": "2022-09-04T14:36:15.336545Z",
"updated_at": "2022-09-04T14:36:15.336555Z",
"structure_string": "Na2 C2 O4\n1.0\n-2.946106 -2.887508 1.436170\n-2.946106 2.887508 1.436170\n-0.050987 0.000000 -6.378662\nNa C O\n2 2 4\ndirect\n0.816157 0.183844 0.250000 Na\n0.183844 0.816158 0.750000 Na\n0.314682 0.685319 0.250000 C\n0.685320 0.314682 0.750000 C\n0.110936 0.660031 0.342597 O\n0.339970 0.889065 0.157404 O\n0.889065 0.339970 0.657404 O\n0.660032 0.110937 0.842597 O\n",
"nsites": 8,
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"volume": 108.94822009907679,
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"formula_full": "Na2 C2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-100389",
"created_at": "2022-09-04T14:36:39.937825Z",
"updated_at": "2022-09-04T14:36:39.937842Z",
"structure_string": "K4 Na1 Cl5\n1.0\n5.957714 0.005202 -9.863887\n-0.214864 4.233769 -10.715394\n-0.010639 -0.005202 11.523476\nK Na Cl\n4 1 5\ndirect\n0.598961 0.598961 0.000000 K\n0.194673 0.194673 0.000000 K\n0.805327 0.805327 0.000000 K\n0.401039 0.401039 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.297774 0.797774 0.500001 Cl\n0.910944 0.410945 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.089056 0.589056 0.500001 Cl\n0.702226 0.202226 0.500000 Cl\n",
"nsites": 10,
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"formula_full": "K4 Na1 Cl5",
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{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
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],
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"formula_full": "Cd1 H18 C11 O4",
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}
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}