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{
"id": "jvasp-56519",
"created_at": "2022-09-04T14:37:00.695793Z",
"updated_at": "2022-09-04T14:37:00.695817Z",
"structure_string": "Li8 Ca4\n1.0\n3.058545 -5.297557 -0.000000\n3.058545 5.297557 -0.000000\n-0.000000 -0.000000 9.949728\nLi Ca\n8 4\ndirect\n0.167232 0.832769 0.250000 Li\n0.167232 0.334463 0.250000 Li\n0.334463 0.167232 0.750000 Li\n0.832769 0.167232 0.750000 Li\n0.665539 0.832770 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.832770 0.665539 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.333334 0.666668 0.562115 Ca\n0.666668 0.333334 0.437886 Ca\n0.666668 0.333334 0.062114 Ca\n0.333334 0.666668 0.937886 Ca\n",
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{
"id": "jvasp-29154",
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"updated_at": "2022-09-04T14:37:51.241150Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
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"volume": 322.36466066928443,
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-12926",
"created_at": "2022-09-04T14:37:07.044972Z",
"updated_at": "2022-09-04T14:37:07.044996Z",
"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Br-Ca-In",
"density": 4.065416735680573,
"density_atomic": 0.03102130701707613,
"volume": 322.3590803087489,
"volume_molar": 19.412917568834303,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-45745",
"created_at": "2022-09-04T14:37:33.570827Z",
"updated_at": "2022-09-04T14:37:33.570848Z",
"structure_string": "Na4 In2 P2 C2 O14\n1.0\n0.000000 5.220797 -0.031242\n6.768189 0.000000 0.000000\n0.000000 -0.014234 -9.122734\nNa In P C O\n4 2 2 2 14\ndirect\n0.229512 0.496528 0.214771 Na\n0.229512 0.003472 0.214771 Na\n0.770489 0.503472 0.785228 Na\n0.770489 0.996528 0.785228 Na\n0.779580 0.750000 0.365491 In\n0.220421 0.250000 0.634509 In\n0.715763 0.250000 0.419494 P\n0.284238 0.750000 0.580506 P\n0.716719 0.750000 0.076479 C\n0.283282 0.250000 0.923520 C\n0.472349 0.250000 0.824843 O\n0.187020 0.933863 0.663086 O\n0.187020 0.566138 0.663086 O\n0.815536 0.250000 0.580331 O\n0.585349 0.750000 0.573120 O\n0.414652 0.250000 0.426879 O\n0.946928 0.750000 0.132404 O\n0.812982 0.433863 0.336913 O\n0.812982 0.066137 0.336913 O\n0.527652 0.750000 0.175156 O\n0.053074 0.250000 0.867596 O\n0.328727 0.250000 0.058840 O\n0.184465 0.750000 0.419668 O\n0.671274 0.750000 0.941160 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.2532866952268247,
"density_atomic": 0.0744514036768297,
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"formula_full": "Na4 In2 P2 C2 O14",
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"spacegroup": 11
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{
"id": "jvasp-99703",
"created_at": "2022-09-04T14:36:14.168295Z",
"updated_at": "2022-09-04T14:36:14.168316Z",
"structure_string": "K2 La1 Au1 Cl6\n1.0\n6.665093 0.000000 3.848093\n2.221697 6.283910 3.848093\n0.000000 0.000000 7.696186\nK La 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 La\n0.500000 0.500000 0.500000 Au\n0.747691 0.252309 0.252309 Cl\n0.252309 0.252309 0.747691 Cl\n0.252309 0.747691 0.747691 Cl\n0.252309 0.747691 0.252308 Cl\n0.747691 0.252309 0.747691 Cl\n0.747691 0.747691 0.252308 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
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"density": 3.2289186435990374,
"density_atomic": 0.031023320171733038,
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"spacegroup": 225
},
{
"id": "jvasp-21048",
"created_at": "2022-09-04T14:38:32.751292Z",
"updated_at": "2022-09-04T14:38:32.751320Z",
"structure_string": "Y4 Ga12 Pd1\n1.0\n7.053447 0.000000 -2.493770\n-3.526724 6.108465 -2.493770\n-0.000000 -0.000000 7.481312\nY Ga Pd\n4 12 1\ndirect\n0.500000 -0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 -0.000000 Y\n0.500000 0.749999 0.250000 Ga\n0.000000 0.703103 0.703104 Ga\n0.296896 0.296896 -0.000000 Ga\n0.703104 0.703103 -0.000000 Ga\n0.703104 0.000000 0.703104 Ga\n0.000000 0.296896 0.296896 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.749999 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.296896 0.000000 0.296896 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
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"elements": [
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],
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"density": 6.690416600230452,
"density_atomic": 0.05273970026938723,
"volume": 322.3378197670125,
"volume_molar": 11.418610134755646,
"formula_full": "Y4 Ga12 Pd1",
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"formula_anonymous": "AB4C12",
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"spacegroup": 229
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{
"id": "jvasp-100895",
"created_at": "2022-09-04T14:36:41.979147Z",
"updated_at": "2022-09-04T14:36:41.979166Z",
"structure_string": "K2 Na1 Sc1 Br6\n1.0\n6.664718 -0.000000 3.847877\n2.221573 6.283556 3.847877\n-0.000000 -0.000000 7.695753\nK Na Sc Br\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 Sc\n0.758060 0.241940 0.241940 Br\n0.241940 0.241940 0.758060 Br\n0.241940 0.758060 0.758060 Br\n0.241940 0.758060 0.241941 Br\n0.758060 0.241940 0.758060 Br\n0.758059 0.758060 0.241941 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.223176150233198,
"density_atomic": 0.031028559336622963,
"volume": 322.2837351715848,
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"formula_full": "K2 Na1 Sc1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-121972",
"created_at": "2022-09-04T14:38:54.208658Z",
"updated_at": "2022-09-04T14:38:54.208687Z",
"structure_string": "Pr6 Pd8\n1.0\n7.459435 0.003524 -3.398524\n-5.284024 5.265194 -3.398524\n0.001455 0.003524 8.197142\nPr Pd\n6 8\ndirect\n0.404648 0.027587 0.279478 Pr\n0.027587 0.279478 0.404649 Pr\n0.279478 0.404648 0.027587 Pr\n0.595350 0.972411 0.720521 Pr\n0.972411 0.720520 0.595351 Pr\n0.720521 0.595349 0.972412 Pr\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.500000 Pd\n0.223167 0.059438 0.554517 Pd\n0.059438 0.554516 0.223168 Pd\n0.554516 0.223167 0.059438 Pd\n0.776831 0.940560 0.445483 Pd\n0.940561 0.445481 0.776832 Pd\n0.445482 0.776831 0.940561 Pd\n",
"nsites": 14,
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"elements": [
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"volume": 322.27708180190643,
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"formula_full": "Pr6 Pd8",
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"formula_anonymous": "A3B4",
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},
{
"id": "jvasp-49376",
"created_at": "2022-09-04T14:37:03.693859Z",
"updated_at": "2022-09-04T14:37:03.693870Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Na4 Mn2 As2 C2 O14",
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},
{
"id": "jvasp-102417",
"created_at": "2022-09-04T14:36:41.588923Z",
"updated_at": "2022-09-04T14:36:41.588938Z",
"structure_string": "Rb2 Tl1 As1 Cl6\n1.0\n6.664411 -0.000000 3.847700\n2.221470 6.283267 3.847700\n-0.000000 -0.000000 7.695399\nRb Tl As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769841 0.230159 0.230159 Cl\n0.230159 0.230159 0.769841 Cl\n0.230159 0.769841 0.769841 Cl\n0.230159 0.769841 0.230159 Cl\n0.769841 0.230159 0.769841 Cl\n0.769841 0.769841 0.230159 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.416307942462049,
"density_atomic": 0.031032843407426253,
"volume": 322.2392440393319,
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"formula_full": "Rb2 Tl1 As1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-106898",
"created_at": "2022-09-04T14:36:51.876954Z",
"updated_at": "2022-09-04T14:36:51.876974Z",
"structure_string": "Na2 Ga1 Hg1 Br6\n1.0\n6.664411 -0.000000 3.847699\n2.221470 6.283267 3.847699\n-0.000000 -0.000000 7.695399\nNa Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.761100 0.238900 0.238900 Br\n0.238900 0.238900 0.761100 Br\n0.238900 0.761101 0.761100 Br\n0.238900 0.761101 0.238900 Br\n0.761100 0.238900 0.761100 Br\n0.761100 0.761101 0.238900 Br\n",
"nsites": 10,
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],
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"density": 4.100426694326925,
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"volume": 322.2392440393319,
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"formula_full": "Na2 Ga1 Hg1 Br6",
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}
]
}