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{
"id": "jvasp-86219",
"created_at": "2022-09-04T14:35:51.511008Z",
"updated_at": "2022-09-04T14:35:51.511023Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.204728 0.000000 0.000000\n0.000000 7.441099 -2.194697\n0.000000 0.581057 7.736215\nK Os N Cl\n4 2 2 10\ndirect\n0.874545 0.562503 0.437497 K\n0.561549 0.095502 0.904498 K\n0.374545 0.437497 0.562503 K\n0.061549 0.904499 0.095501 K\n0.521467 0.765085 0.234915 Os\n0.021467 0.234916 0.765084 Os\n0.214635 0.192232 0.807768 N\n0.714635 0.807769 0.192231 N\n0.915044 0.945463 0.721484 Cl\n0.548878 0.455142 0.204899 Cl\n0.213963 0.679597 0.320403 Cl\n0.415044 0.721485 0.945462 Cl\n0.713964 0.320404 0.679596 Cl\n0.548878 0.795101 0.544858 Cl\n0.415044 0.054537 0.278515 Cl\n0.048878 0.204900 0.455141 Cl\n0.048878 0.544859 0.795100 Cl\n0.915044 0.278515 0.054537 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:42.365114Z",
"structure_string": "Nd1 Mg1 Tl2\n1.0\n0.000000 3.771391 3.771391\n3.771391 0.000000 3.771391\n3.771391 3.771391 -0.000000\nNd Mg Tl\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Nd\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n0.499999 0.499999 0.499999 Tl\n",
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},
{
"id": "jvasp-86821",
"created_at": "2022-09-04T14:35:42.645570Z",
"updated_at": "2022-09-04T14:35:42.645583Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.206559 0.000000 0.000000\n0.000000 7.440443 -2.193160\n0.000000 0.582262 7.735058\nK Os N Cl\n4 2 2 10\ndirect\n0.874628 0.562501 0.437499 K\n0.561488 0.095605 0.904395 K\n0.374628 0.437498 0.562501 K\n0.061488 0.904394 0.095605 K\n0.521472 0.765196 0.234804 Os\n0.021472 0.234804 0.765196 Os\n0.214559 0.192032 0.807968 N\n0.714559 0.807967 0.192032 N\n0.914958 0.945369 0.721614 Cl\n0.548952 0.455255 0.204838 Cl\n0.214034 0.679531 0.320469 Cl\n0.414958 0.721614 0.945369 Cl\n0.714034 0.320469 0.679531 Cl\n0.548952 0.795162 0.544744 Cl\n0.414958 0.054631 0.278386 Cl\n0.048952 0.204837 0.455256 Cl\n0.048952 0.544744 0.795163 Cl\n0.914958 0.278386 0.054631 Cl\n",
"nsites": 18,
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"elements": [
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},
{
"id": "jvasp-113506",
"created_at": "2022-09-04T14:38:48.195844Z",
"updated_at": "2022-09-04T14:38:48.195867Z",
"structure_string": "Si1 Cl1\n1.0\n4.495479 -0.000000 -0.000000\n-2.247740 3.893199 0.000000\n0.000000 -0.000000 3.065002\nSi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"Cl"
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"chemical_system": "Cl-Si",
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"volume": 53.643034678127556,
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"formula_full": "Si1 Cl1",
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{
"id": "jvasp-40200",
"created_at": "2022-09-04T14:38:02.073834Z",
"updated_at": "2022-09-04T14:38:02.073856Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.998026 -0.000000 0.000000\n-0.000000 8.450825 0.000000\n0.000000 0.000000 12.699088\nCa Sn S\n8 4 16\ndirect\n0.750000 0.093316 0.345008 Ca\n0.750000 0.593316 0.154992 Ca\n0.250000 0.906684 0.654992 Ca\n0.250000 0.406684 0.845008 Ca\n0.750000 0.379717 0.573591 Ca\n0.750000 0.879717 0.926409 Ca\n0.250000 0.620284 0.426409 Ca\n0.250000 0.120284 0.073591 Ca\n0.250000 0.219248 0.467275 Sn\n0.250000 0.719248 0.032725 Sn\n0.750000 0.780753 0.532725 Sn\n0.750000 0.280753 0.967275 Sn\n0.750000 0.763831 0.344822 S\n0.750000 0.263831 0.155178 S\n0.250000 0.446614 0.079719 S\n0.250000 0.946614 0.420281 S\n0.750000 0.553387 0.920282 S\n0.750000 0.053386 0.579719 S\n0.513206 0.861607 0.109854 S\n0.986794 0.861607 0.109854 S\n0.013206 0.138394 0.890147 S\n0.486794 0.638394 0.609854 S\n0.486794 0.138394 0.890147 S\n0.013206 0.638394 0.609854 S\n0.250000 0.736170 0.844822 S\n0.513206 0.361606 0.390147 S\n0.986794 0.361606 0.390147 S\n0.250000 0.236170 0.655178 S\n",
"nsites": 28,
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"volume": 751.0125471545339,
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"formula_full": "Ca8 Sn4 S16",
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{
"id": "jvasp-118511",
"created_at": "2022-09-04T14:38:50.912334Z",
"updated_at": "2022-09-04T14:38:50.912362Z",
"structure_string": "Sr1 Si1 H1\n1.0\n3.423774 -0.000000 0.000000\n0.000000 3.423774 -0.000000\n-0.000000 -0.000000 6.864501\nSr Si H\n1 1 1\ndirect\n0.000000 0.000000 0.677726 Sr\n0.000000 0.000000 0.243580 Si\n0.000000 0.000000 0.021219 H\n",
"nsites": 3,
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"elements": [
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"Si",
"H"
],
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"density": 2.4085230960534156,
"density_atomic": 0.03728224901902583,
"volume": 80.46724859514359,
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"formula_full": "Sr1 Si1 H1",
"formula_reduced": "SrSiH",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-119448",
"created_at": "2022-09-04T14:38:33.500647Z",
"updated_at": "2022-09-04T14:38:33.500674Z",
"structure_string": "Y16 Mg4 Ir4\n1.0\n8.393514 0.000000 4.845997\n2.797838 7.913481 4.845997\n-0.000000 -0.000000 9.691995\nY Mg Ir\n16 4 4\ndirect\n0.596648 0.596648 0.596648 Y\n0.186636 0.186636 0.813364 Y\n0.813364 0.813364 0.186636 Y\n0.186636 0.813364 0.186636 Y\n0.813364 0.186636 0.813364 Y\n0.186636 0.813364 0.813364 Y\n0.061549 0.061549 0.438451 Y\n0.438451 0.438451 0.061549 Y\n0.813364 0.186636 0.186636 Y\n0.438451 0.061549 0.438451 Y\n0.438451 0.061549 0.061549 Y\n0.061549 0.438451 0.438451 Y\n0.210055 0.596648 0.596648 Y\n0.596648 0.210055 0.596648 Y\n0.596648 0.596648 0.210056 Y\n0.061549 0.438451 0.061549 Y\n0.829676 0.829676 0.829676 Mg\n0.829676 0.829676 0.510974 Mg\n0.829676 0.510974 0.829676 Mg\n0.510974 0.829676 0.829676 Mg\n0.391054 0.826837 0.391054 Ir\n0.391054 0.391054 0.391054 Ir\n0.391054 0.391054 0.826837 Ir\n0.826837 0.391054 0.391055 Ir\n",
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"elements": [
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"Mg",
"Ir"
],
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"volume": 643.7608541356041,
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"formula_full": "Y16 Mg4 Ir4",
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},
{
"id": "jvasp-41326",
"created_at": "2022-09-04T14:37:46.006796Z",
"updated_at": "2022-09-04T14:37:46.006815Z",
"structure_string": "Na1 Tl2 Cd1\n1.0\n-0.000000 3.771574 3.771574\n3.771574 -0.000000 3.771574\n3.771574 3.771574 -0.000000\nNa Tl Cd\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Na\n0.500001 0.500001 0.500001 Tl\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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],
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{
"id": "jvasp-101558",
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"updated_at": "2022-09-04T14:37:05.777377Z",
"structure_string": "Cu1 Pb3\n1.0\n4.391821 0.124123 -3.859389\n-0.819468 4.316476 -3.859389\n-0.099854 -0.124123 5.845768\nCu Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750001 0.500001 Pb\n0.500000 0.500000 -0.000000 Pb\n",
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"elements": [
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"formula_full": "Cu1 Pb3",
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{
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"created_at": "2022-09-04T14:36:05.026653Z",
"updated_at": "2022-09-04T14:36:05.026679Z",
"structure_string": "Pb4 S4\n1.0\n0.000000 4.233305 -0.000000\n0.000000 -0.000000 4.233195\n11.975915 0.000000 0.000000\nPb S\n4 4\ndirect\n0.250000 0.250047 0.624985 Pb\n0.250000 0.249953 0.124985 Pb\n0.750001 0.749952 0.375015 Pb\n0.750001 0.750046 0.875015 Pb\n0.250000 0.250047 0.875021 S\n0.250000 0.249953 0.375022 S\n0.750001 0.749952 0.124979 S\n0.750001 0.750046 0.624980 S\n",
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{
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"created_at": "2022-09-04T14:36:52.188690Z",
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"structure_string": "Na3 Ga1\n1.0\n4.619385 0.000000 2.667003\n1.539795 4.355198 2.667003\n0.000000 0.000000 5.334007\nNa Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.749999 Na\n0.500001 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Ga\n",
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{
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}
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}