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{
"id": "jvasp-11301",
"created_at": "2022-09-04T14:36:32.061159Z",
"updated_at": "2022-09-04T14:36:32.061188Z",
"structure_string": "Zn2 Cr2 F10\n1.0\n4.874527 0.100969 -1.835433\n-1.959299 4.774063 -0.713781\n-0.054825 -0.059000 7.427398\nZn Cr F\n2 2 10\ndirect\n0.269460 0.519459 0.750001 Zn\n0.730541 0.480540 0.250001 Zn\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.500001 Cr\n0.346884 0.096883 0.250000 F\n0.653118 0.903116 0.750001 F\n0.548732 0.692826 0.362443 F\n0.830384 0.186290 0.137559 F\n0.769959 0.664761 0.031773 F\n0.132989 0.738186 0.468228 F\n0.230043 0.335239 0.968228 F\n0.867013 0.261814 0.531773 F\n0.169617 0.813710 0.862443 F\n0.451269 0.307173 0.637559 F\n",
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{
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"structure_string": "Nd6 Nb2 Sb10\n1.0\n9.493090 -0.000000 0.000000\n-4.746546 8.221257 0.000000\n0.000000 0.000000 6.246817\nNd Nb Sb\n6 2 10\ndirect\n0.619278 0.000000 0.750000 Nd\n0.380722 0.000000 0.250000 Nd\n-0.000000 0.619278 0.750000 Nd\n-0.000000 0.380722 0.250000 Nd\n0.380722 0.380722 0.750000 Nd\n0.619278 0.619278 0.250000 Nd\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n0.259925 0.259925 0.250000 Sb\n0.740075 0.740076 0.750000 Sb\n0.259925 0.000000 0.750000 Sb\n-0.000000 0.259925 0.750000 Sb\n0.740075 0.000000 0.250000 Sb\n0.666667 0.333333 -0.000000 Sb\n-0.000000 0.740076 0.250000 Sb\n0.333333 0.666667 -0.000000 Sb\n",
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"volume": 487.5336611812017,
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"formula_full": "Nd6 Nb2 Sb10",
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{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
"nsites": 20,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "O-Pt-Sm-Zn",
"density": 8.879691092122709,
"density_atomic": 0.08136637984873743,
"volume": 245.80176772249925,
"volume_molar": 7.401264221408575,
"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-113005",
"created_at": "2022-09-04T14:38:42.054497Z",
"updated_at": "2022-09-04T14:38:42.054518Z",
"structure_string": "Sm4 As4 Se4\n1.0\n3.977351 -0.000000 0.000000\n0.000000 4.029161 0.000000\n0.000000 0.000000 17.809100\nSm As Se\n4 4 4\ndirect\n0.750000 0.731955 0.639731 Sm\n0.250000 0.268044 0.360269 Sm\n0.750000 0.768044 0.139731 Sm\n0.250000 0.231956 0.860269 Sm\n0.250000 0.709279 0.997942 As\n0.750000 0.290721 0.002058 As\n0.250000 0.790721 0.497942 As\n0.750000 0.209279 0.502058 As\n0.750000 0.734345 0.812432 Se\n0.250000 0.265655 0.187568 Se\n0.750000 0.765654 0.312432 Se\n0.250000 0.234345 0.687568 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.080715940785834,
"density_atomic": 0.042046585435776,
"volume": 285.3977291052417,
"volume_molar": 14.322544143800952,
"formula_full": "Sm4 As4 Se4",
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"spacegroup": 62
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{
"id": "jvasp-113004",
"created_at": "2022-09-04T14:38:46.412130Z",
"updated_at": "2022-09-04T14:38:46.412164Z",
"structure_string": "Sm4 Cr4 Sb12\n1.0\n6.090274 -0.000000 0.000000\n0.000000 6.249907 0.000000\n0.000000 0.000000 12.948289\nSm Cr Sb\n4 4 12\ndirect\n0.250000 0.506165 0.309162 Sm\n0.749999 0.493835 0.690838 Sm\n0.250000 0.006165 0.690838 Sm\n0.749999 0.993835 0.309162 Sm\n-0.000000 0.750000 0.906029 Cr\n-0.000000 0.250000 0.093971 Cr\n0.500000 0.250000 0.093971 Cr\n0.500000 0.750000 0.906029 Cr\n0.749999 -0.004323 0.775562 Sb\n0.250000 0.004323 0.224438 Sb\n0.749999 0.899866 0.063516 Sb\n0.250000 0.100135 0.936484 Sb\n0.749999 0.399866 0.936484 Sb\n-0.000000 0.250000 0.497894 Sb\n0.500000 0.750000 0.502106 Sb\n0.500000 0.250000 0.497894 Sb\n0.250000 0.504323 0.775562 Sb\n-0.000000 0.750000 0.502106 Sb\n0.250000 0.600135 0.063516 Sb\n0.749999 0.495677 0.224438 Sb\n",
"nsites": 20,
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"elements": [
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"Cr",
"Sb"
],
"chemical_system": "Cr-Sb-Sm",
"density": 7.649909992456347,
"density_atomic": 0.04057954981353641,
"volume": 492.8590901550233,
"volume_molar": 14.8403340787954,
"formula_full": "Sm4 Cr4 Sb12",
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"formula_anonymous": "ABC3",
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"spacegroup": 57
},
{
"id": "jvasp-113001",
"created_at": "2022-09-04T14:38:45.352261Z",
"updated_at": "2022-09-04T14:38:45.352287Z",
"structure_string": "Tm10 Sb2 Pt4\n1.0\n6.809269 -0.100791 -5.224071\n-1.716026 6.590262 -5.224071\n0.079106 0.100791 8.582005\nTm Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 -0.000000 Tm\n0.795175 0.295174 0.811012 Tm\n0.204826 0.704826 0.188987 Tm\n0.484160 0.984161 0.188987 Tm\n0.295174 0.484161 0.500000 Tm\n0.015839 0.204826 0.500000 Tm\n0.515840 0.015839 0.811012 Tm\n0.704826 0.515839 0.500000 Tm\n0.984161 0.795174 0.500000 Tm\n0.250000 0.250000 -0.000000 Sb\n0.750000 0.750000 -0.000000 Sb\n0.140519 0.640519 0.781039 Pt\n0.859481 0.359481 0.218960 Pt\n0.640519 0.859480 0.500000 Pt\n0.359481 0.140519 0.500000 Pt\n",
"nsites": 16,
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"elements": [
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"Sb",
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],
"chemical_system": "Pt-Sb-Tm",
"density": 11.526049522450036,
"density_atomic": 0.04093265001470377,
"volume": 390.8860040640541,
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"formula_full": "Tm10 Sb2 Pt4",
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"spacegroup": 140
},
{
"id": "jvasp-11300",
"created_at": "2022-09-04T14:37:14.620069Z",
"updated_at": "2022-09-04T14:37:14.620089Z",
"structure_string": "Mg2 Sn2 F8\n1.0\n4.946117 -0.013340 -0.036168\n-0.029635 5.528197 0.226860\n-2.096785 -2.437305 6.101492\nMg Sn F\n2 2 8\ndirect\n0.753953 0.826274 0.503818 Mg\n0.247543 0.351411 0.496272 Mg\n0.990619 0.419398 0.918861 Sn\n0.520121 -0.004838 0.058191 Sn\n0.556540 0.486098 0.788581 F\n0.800583 0.763308 0.206782 F\n0.431785 0.558793 0.380861 F\n0.478006 0.068822 0.396266 F\n0.062569 0.130586 0.613607 F\n0.026717 0.616543 0.633805 F\n0.740694 0.014361 0.806422 F\n0.910531 0.256343 0.218876 F\n",
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],
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"formula_anonymous": "ABC4",
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"spacegroup": 1
},
{
"id": "jvasp-1130",
"created_at": "2022-09-04T14:37:09.447898Z",
"updated_at": "2022-09-04T14:37:09.447916Z",
"structure_string": "Li1 F1\n1.0\n2.458817 -0.000000 1.419599\n0.819606 2.318195 1.419599\n-0.000000 -0.000000 2.839197\nLi F\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500001 0.500001 0.500000 F\n",
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"volume": 16.183471948022518,
"volume_molar": 4.87295730282515,
"formula_full": "Li1 F1",
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"spacegroup": 225
},
{
"id": "jvasp-113",
"created_at": "2022-09-04T14:37:08.274030Z",
"updated_at": "2022-09-04T14:37:08.274050Z",
"structure_string": "Zr4 O8\n1.0\n0.000000 5.173242 -0.035591\n5.260571 0.000000 0.000000\n0.000000 -0.898774 -5.267202\nZr O\n4 8\ndirect\n0.276666 0.041712 0.209657 Zr\n0.276667 0.458287 0.709657 Zr\n0.723334 0.541712 0.290342 Zr\n0.723334 0.958287 0.790342 Zr\n0.928410 0.838130 0.160291 O\n0.928410 0.661869 0.660291 O\n0.448209 0.742076 0.979693 O\n0.551791 0.242076 0.520307 O\n0.448209 0.757924 0.479693 O\n0.551791 0.257924 0.020307 O\n0.071590 0.338131 0.339708 O\n0.071591 0.161869 0.839708 O\n",
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"volume": 143.51100124376993,
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"formula_full": "Zr4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-112999",
"created_at": "2022-09-04T14:38:46.367680Z",
"updated_at": "2022-09-04T14:38:46.367725Z",
"structure_string": "Y12 Ir4\n1.0\n6.386972 -0.000000 0.000000\n0.000000 7.216002 0.000000\n-0.000000 -0.000000 9.259379\nY Ir\n12 4\ndirect\n0.630962 0.033936 0.250000 Y\n0.369038 0.966064 0.750000 Y\n0.130962 0.466064 0.750000 Y\n0.869038 0.533936 0.250000 Y\n0.173434 0.176838 0.062283 Y\n0.826565 0.823162 0.937717 Y\n0.673434 0.323162 0.937717 Y\n0.826565 0.823162 0.562283 Y\n0.326566 0.676837 0.062283 Y\n0.173434 0.176838 0.437717 Y\n0.326566 0.676837 0.437717 Y\n0.673434 0.323162 0.562283 Y\n0.454670 0.383690 0.250000 Ir\n0.545329 0.616310 0.750000 Ir\n0.954670 0.116310 0.750000 Ir\n0.045330 0.883690 0.250000 Ir\n",
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},
{
"id": "jvasp-112997",
"created_at": "2022-09-04T14:38:46.014560Z",
"updated_at": "2022-09-04T14:38:46.014590Z",
"structure_string": "Y6 Rh1 I10\n1.0\n7.559540 -0.027024 -0.940423\n-2.851130 8.671102 -2.866104\n-0.008835 -0.037080 9.588477\nY Rh I\n6 1 10\ndirect\n0.526366 0.210553 0.412188 Y\n0.473633 0.789448 0.587813 Y\n0.143766 0.370504 0.330838 Y\n0.856233 0.629497 0.669163 Y\n0.613069 0.537952 0.255529 Y\n0.386931 0.462049 0.744472 Y\n0.500000 0.500000 0.500001 Rh\n0.950966 0.311783 0.594043 I\n0.049033 0.688217 0.405958 I\n0.290352 0.769047 0.859230 I\n0.709648 0.230953 0.140772 I\n0.866433 0.964200 0.777381 I\n0.229265 0.409882 0.031914 I\n0.411291 0.127018 0.685312 I\n0.133567 0.035800 0.222620 I\n0.770735 0.590118 0.968087 I\n0.588708 0.872982 0.314689 I\n",
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"volume": 626.8059559137891,
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"formula_full": "Y6 Rh1 I10",
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"spacegroup": 2
},
{
"id": "jvasp-112996",
"created_at": "2022-09-04T14:38:46.339025Z",
"updated_at": "2022-09-04T14:38:46.339059Z",
"structure_string": "Yb1 Fe4 Sb12\n1.0\n7.515165 0.000000 -2.657012\n-3.757583 6.508324 -2.657012\n0.000000 0.000000 7.971037\nYb Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.494653 0.161521 0.333131 Sb\n0.505348 0.838478 0.666870 Sb\n0.333131 0.171611 0.838479 Sb\n0.666869 0.828389 0.161522 Sb\n0.333131 0.494652 0.161522 Sb\n0.838479 0.333131 0.171611 Sb\n0.171611 0.838478 0.333131 Sb\n0.161522 0.666869 0.828390 Sb\n0.161522 0.333131 0.494653 Sb\n0.838479 0.666869 0.505348 Sb\n0.666869 0.505347 0.838479 Sb\n0.828390 0.161521 0.666870 Sb\n",
"nsites": 17,
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"elements": [
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],
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"volume": 389.87241684617277,
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"formula_full": "Yb1 Fe4 Sb12",
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}
]
}