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{
"id": "jvasp-64089",
"created_at": "2022-09-04T14:36:19.969337Z",
"updated_at": "2022-09-04T14:36:19.969369Z",
"structure_string": "Ba4 Pt1 Br1\n1.0\n-0.000000 4.862378 4.862378\n4.862378 -0.000000 4.862378\n4.862378 4.862378 -0.000000\nBa Pt Br\n4 1 1\ndirect\n0.124283 0.625239 0.625239 Ba\n0.625239 0.625239 0.625239 Ba\n0.625239 0.124283 0.625239 Ba\n0.625239 0.625239 0.124283 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Br\n",
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{
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"structure_string": "Ba4 Ta1 Si1\n1.0\n-0.000000 4.862400 4.862400\n4.862400 0.000000 4.862400\n4.862400 4.862400 0.000000\nBa Ta Si\n4 1 1\ndirect\n0.126167 0.624611 0.624611 Ba\n0.624611 0.624611 0.624611 Ba\n0.624611 0.126167 0.624611 Ba\n0.624611 0.624611 0.126167 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Si\n",
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{
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"structure_string": "Rb2 Mn1 Cl6\n1.0\n5.955374 0.000000 3.438337\n1.985124 5.614781 3.438337\n0.000000 0.000000 6.876674\nRb Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Mn\n0.234045 0.765955 0.765955 Cl\n0.765954 0.234045 0.234046 Cl\n0.765954 0.234045 0.765955 Cl\n0.765954 0.765955 0.234046 Cl\n0.234045 0.234045 0.765955 Cl\n0.234045 0.765955 0.234046 Cl\n",
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"volume": 229.94305579796216,
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"formula_full": "Rb2 Mn1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-66604",
"created_at": "2022-09-04T14:36:20.736634Z",
"updated_at": "2022-09-04T14:36:20.736662Z",
"structure_string": "Ba4 Mn1 Cr1\n1.0\n-0.000000 4.862634 4.862634\n4.862634 -0.000000 4.862634\n4.862634 4.862634 -0.000000\nBa Mn Cr\n4 1 1\ndirect\n0.124814 0.625062 0.625062 Ba\n0.625062 0.625062 0.625062 Ba\n0.625062 0.124814 0.625062 Ba\n0.625062 0.625062 0.124814 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cr\n",
"nsites": 6,
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"volume": 229.9559985057461,
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"spacegroup": 216
},
{
"id": "jvasp-43751",
"created_at": "2022-09-04T14:37:51.449649Z",
"updated_at": "2022-09-04T14:37:51.449674Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.428953 0.011840 0.002139\n-0.023201 6.505045 0.006205\n-0.097521 -0.666368 6.510738\nMn O F\n8 13 3\ndirect\n0.646885 0.374415 0.115271 Mn\n0.318241 0.127798 0.378081 Mn\n0.851810 0.874334 0.123058 Mn\n0.870855 0.381513 0.640832 Mn\n0.143866 0.138860 0.872777 Mn\n0.144225 0.625498 0.374893 Mn\n0.377366 0.611963 0.868947 Mn\n0.645241 0.876115 0.640000 Mn\n0.621380 0.823377 0.904371 O\n0.386074 0.670579 0.593423 O\n0.626265 0.418422 0.838859 O\n0.109478 0.905884 0.321912 O\n0.882771 0.654333 0.577080 O\n0.125515 0.412309 0.829499 O\n0.377591 0.081497 0.656702 O\n0.882144 0.091037 0.670741 O\n0.104187 0.344558 0.426081 O\n0.388964 0.576560 0.154876 O\n0.379508 0.172215 0.095498 O\n0.880079 0.157086 0.072211 O\n0.881798 0.593049 0.171878 O\n0.603573 0.924606 0.350475 F\n0.617621 0.327039 0.413989 F\n0.134563 0.836964 0.908545 F\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:35:55.529833Z",
"updated_at": "2022-09-04T14:35:55.529861Z",
"structure_string": "Ga4 As2 Rh10\n1.0\n4.049572 0.000000 0.000000\n0.000000 5.517817 -0.000000\n0.000000 0.000000 10.291493\nGa As Rh\n4 2 10\ndirect\n0.500000 0.388154 0.349984 Ga\n0.500000 0.611847 0.650015 Ga\n0.500000 0.111846 0.849984 Ga\n0.500000 0.888154 0.150015 Ga\n0.000000 0.000000 0.500000 As\n0.000000 0.500000 0.000000 As\n0.500000 0.332132 0.103635 Rh\n0.500000 0.667869 0.896365 Rh\n0.500000 0.832132 0.396365 Rh\n0.500000 0.167869 0.603634 Rh\n0.000000 0.861152 0.724624 Rh\n0.000000 0.138849 0.275376 Rh\n0.000000 0.361152 0.775376 Rh\n0.000000 0.638849 0.224624 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 16,
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"elements": [
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"As",
"Rh"
],
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"density": 10.526629146060145,
"density_atomic": 0.06957691713696526,
"volume": 229.96132422054987,
"volume_molar": 8.655371648825929,
"formula_full": "Ga4 As2 Rh10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 55
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{
"id": "jvasp-26860",
"created_at": "2022-09-04T14:38:34.344678Z",
"updated_at": "2022-09-04T14:38:34.344705Z",
"structure_string": "Sr2 Cu4 Sb4\n1.0\n4.602850 0.000000 0.000000\n-0.000000 4.602850 0.000000\n-0.000000 0.000000 10.854475\nSr Cu Sb\n2 4 4\ndirect\n0.000000 0.500000 0.237280 Sr\n0.500000 0.000000 0.762720 Sr\n0.000000 0.500000 0.634155 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.365844 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.129224 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.870776 Sb\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cu-Sb-Sr",
"density": 6.617623278647412,
"density_atomic": 0.04348480561641211,
"volume": 229.96538349997323,
"volume_molar": 13.848839093642203,
"formula_full": "Sr2 Cu4 Sb4",
"formula_reduced": "Sr(CuSb)2",
"formula_anonymous": "AB2C2",
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{
"id": "jvasp-111697",
"created_at": "2022-09-04T14:38:52.174981Z",
"updated_at": "2022-09-04T14:38:52.174991Z",
"structure_string": "B2 As2 H8 N2 O8 F2\n1.0\n4.652745 -0.006223 0.002147\n-2.508561 3.918570 0.002147\n-0.003292 -0.006006 12.624072\nB As H N O F\n2 2 8 2 8 2\ndirect\n0.570096 0.249280 0.689754 B\n0.249280 0.570095 0.189754 B\n0.900632 0.934138 0.772984 As\n0.934139 0.900631 0.272985 As\n0.636447 0.327746 0.075433 H\n0.254010 0.426552 0.459256 H\n0.426553 0.254009 0.959255 H\n0.327746 0.636446 0.575432 H\n0.801852 0.628808 0.978372 H\n0.263628 0.798017 0.463344 H\n0.798019 0.263627 0.963344 H\n0.628809 0.801851 0.478372 H\n0.666928 0.368835 0.994891 N\n0.368836 0.666927 0.494891 N\n0.766833 0.506436 0.771927 O\n0.506437 0.766832 0.271927 O\n0.553428 0.933820 0.721284 O\n0.933822 0.553428 0.221284 O\n0.215414 0.161431 0.678007 O\n0.161432 0.215413 0.178007 O\n0.004389 0.063268 0.899015 O\n0.063269 0.004388 0.399015 O\n0.721852 0.366768 0.588465 F\n0.366768 0.721851 0.088465 F\n",
"nsites": 24,
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"elements": [
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"H",
"N",
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"F"
],
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"density": 2.697210525715609,
"density_atomic": 0.10436303600340313,
"volume": 229.9664796951422,
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{
"id": "jvasp-66465",
"created_at": "2022-09-04T14:36:01.565637Z",
"updated_at": "2022-09-04T14:36:01.565664Z",
"structure_string": "Ba4 Ta1 V1\n1.0\n-0.000000 4.862872 4.862872\n4.862872 -0.000000 4.862872\n4.862872 4.862872 -0.000000\nBa Ta V\n4 1 1\ndirect\n0.125173 0.624942 0.624942 Ba\n0.624942 0.624942 0.624942 Ba\n0.624942 0.125173 0.624942 Ba\n0.624942 0.624942 0.125173 Ba\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 V\n",
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{
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"created_at": "2022-09-04T14:38:44.932844Z",
"updated_at": "2022-09-04T14:38:44.932868Z",
"structure_string": "La2 Fe4 Pb2 O12\n1.0\n5.486014 -0.000000 0.000000\n0.000000 5.453506 0.000000\n-0.000000 -0.000000 7.687373\nLa Fe Pb O\n2 4 2 12\ndirect\n0.998925 0.749961 0.500000 La\n0.498925 0.250040 -0.000000 La\n0.000049 0.250010 0.749921 Fe\n0.500049 0.749991 0.249921 Fe\n0.000049 0.250010 0.250079 Fe\n0.500049 0.749991 0.750079 Fe\n0.501086 0.249938 0.500000 Pb\n0.001086 0.750062 -0.000000 Pb\n0.031345 0.250002 0.500000 O\n0.457562 0.750003 0.500000 O\n0.252655 0.497315 0.769058 O\n0.252836 0.002863 0.230919 O\n0.752836 -0.002863 0.269081 O\n0.252655 0.497315 0.230942 O\n0.752836 -0.002863 0.730919 O\n0.752654 0.502685 0.269058 O\n0.531345 0.749999 -0.000000 O\n0.252836 0.002863 0.769081 O\n0.752654 0.502685 0.730942 O\n0.957561 0.249998 -0.000000 O\n",
"nsites": 20,
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{
"id": "jvasp-110052",
"created_at": "2022-09-04T14:38:19.661534Z",
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"structure_string": "Tm2 Lu6\n1.0\n6.990563 0.000000 0.000000\n-3.495282 6.054005 0.000000\n-0.000000 0.000000 5.434524\nTm Lu\n2 6\ndirect\n0.333334 0.666667 0.749999 Tm\n0.666667 0.333334 0.250000 Tm\n0.166388 0.332777 0.250000 Lu\n0.667224 0.833612 0.250000 Lu\n0.166389 0.833612 0.250000 Lu\n0.833612 0.667224 0.749999 Lu\n0.332777 0.166388 0.749999 Lu\n0.833611 0.166388 0.749999 Lu\n",
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{
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"created_at": "2022-09-04T14:38:53.683805Z",
"updated_at": "2022-09-04T14:38:53.683834Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.818290 -0.101559 0.280331\n0.134111 5.686074 0.670894\n-0.006269 -0.127525 14.326188\nLi Mn Co O\n8 2 4 14\ndirect\n0.000059 0.503637 -0.000097 Li\n0.581613 0.782375 0.836888 Li\n0.146499 0.063418 0.707133 Li\n0.425703 0.219451 0.148574 Li\n0.854526 0.927145 0.290961 Li\n0.283488 0.638816 0.432933 Li\n0.709583 0.363982 0.580490 Li\n0.145529 0.580795 0.708722 Li\n-0.001143 -0.000209 0.002422 Mn\n0.574984 0.292670 0.850352 Mn\n0.856589 0.429400 0.286823 Co\n0.427616 0.715902 0.144886 Co\n0.713387 0.849690 0.572943 Co\n0.285509 0.141962 0.428860 Co\n0.789562 0.371606 0.421217 O\n0.496350 0.766513 0.006991 O\n0.066644 0.047808 0.866436 O\n0.636840 0.311655 0.726492 O\n0.924941 0.488665 0.149741 O\n0.354068 0.199672 0.291381 O\n0.782933 0.913365 0.433518 O\n0.215073 0.628199 0.569067 O\n0.500643 0.231454 0.999314 O\n0.070585 0.510883 0.859573 O\n0.648469 0.824472 0.702946 O\n0.930827 0.950456 0.138949 O\n0.360327 0.660316 0.279795 O\n0.218789 0.085880 0.562689 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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}
]
}