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{
"id": "jvasp-106226",
"created_at": "2022-09-04T14:37:47.315654Z",
"updated_at": "2022-09-04T14:37:47.315676Z",
"structure_string": "K2 Rb1 Ce1 Cl6\n1.0\n7.062406 0.000000 4.077482\n2.354135 6.658500 4.077482\n-0.000000 -0.000000 8.154963\nK Rb Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.763490 0.236511 0.236509 Cl\n0.236511 0.236510 0.763489 Cl\n0.236510 0.763489 0.763489 Cl\n0.236510 0.763489 0.236511 Cl\n0.763490 0.236510 0.763489 Cl\n0.763490 0.763489 0.236509 Cl\n",
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{
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"created_at": "2022-09-04T14:37:43.559975Z",
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"structure_string": "Ru2 Cl2 O4 F12\n1.0\n0.000000 7.077273 -0.290208\n5.678055 0.000000 0.000000\n0.000000 -6.726956 -6.729292\nRu Cl O F\n2 2 4 12\ndirect\n0.500000 0.011913 0.250000 Ru\n0.499999 -0.011913 0.750000 Ru\n-0.000000 0.363063 0.250000 Cl\n-0.000001 0.636936 0.750000 Cl\n0.870529 0.505141 0.577820 O\n0.870529 0.494858 0.077820 O\n0.129470 0.505141 0.922180 O\n0.129470 0.494858 0.422180 O\n0.804867 0.012468 0.508644 F\n0.625524 0.256598 0.195230 F\n0.360987 0.784021 0.298870 F\n0.195132 0.987531 0.491356 F\n0.639013 0.784021 0.201130 F\n0.195132 0.012468 -0.008644 F\n0.360986 0.215978 0.798870 F\n0.374476 0.256598 0.304771 F\n0.804868 0.987531 0.008644 F\n0.374475 0.743402 0.804770 F\n0.625524 0.743402 0.695229 F\n0.639012 0.215978 0.701130 F\n",
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"elements": [
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],
"chemical_system": "Cl-F-O-Ru",
"density": 3.3329920292156596,
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"volume": 281.5023694394249,
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"formula_full": "Ru2 Cl2 O4 F12",
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{
"id": "jvasp-59569",
"created_at": "2022-09-04T14:37:55.585111Z",
"updated_at": "2022-09-04T14:37:55.585145Z",
"structure_string": "Ba2 Nd1 Mo1 O6\n1.0\n5.265898 0.000000 3.040268\n1.755299 4.964736 3.040268\n0.000000 0.000000 6.080536\nBa Nd Mo O\n2 1 1 6\ndirect\n0.250000 0.249999 0.250000 Ba\n0.750000 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500001 0.500000 Mo\n0.270735 0.729267 0.729266 O\n0.270735 0.729267 0.270734 O\n0.729266 0.270733 0.729267 O\n0.270733 0.270733 0.729268 O\n0.729266 0.270733 0.270735 O\n0.729265 0.729267 0.270734 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.380587900217467,
"density_atomic": 0.06290563251055643,
"volume": 158.96827678065014,
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"formula_full": "Ba2 Nd1 Mo1 O6",
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{
"id": "jvasp-109875",
"created_at": "2022-09-04T14:37:58.886195Z",
"updated_at": "2022-09-04T14:37:58.886229Z",
"structure_string": "Rb2 Cu1 Au1 Cl6\n1.0\n6.096746 -0.000000 3.519958\n2.032249 5.748067 3.519958\n-0.000000 -0.000000 7.039916\nRb Cu Au Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742891 0.257110 0.257110 Cl\n0.257110 0.257110 0.742891 Cl\n0.257110 0.742891 0.742891 Cl\n0.257110 0.742891 0.257110 Cl\n0.742891 0.257110 0.742891 Cl\n0.742891 0.742891 0.257110 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.335703838622003,
"density_atomic": 0.040533359365038546,
"volume": 246.71036787109614,
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{
"id": "jvasp-21368",
"created_at": "2022-09-04T14:37:59.226791Z",
"updated_at": "2022-09-04T14:37:59.226802Z",
"structure_string": "Ca1 Mg1 C2 O6\n1.0\n4.410458 -0.021245 4.051422\n1.766542 4.041278 4.051422\n-0.032644 -0.021245 5.988748\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.499999 0.500000 Mg\n0.757108 0.757106 0.757107 C\n0.242893 0.242892 0.242893 C\n0.721926 0.507632 0.038710 O\n0.038710 0.721925 0.507633 O\n0.492368 0.961289 0.278074 O\n0.278076 0.492366 0.961290 O\n0.961291 0.278073 0.492367 O\n0.507634 0.038709 0.721926 O\n",
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],
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"density_atomic": 0.09282260223461024,
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"formula_full": "Ca1 Mg1 C2 O6",
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{
"id": "jvasp-4714",
"created_at": "2022-09-04T14:37:55.297458Z",
"updated_at": "2022-09-04T14:37:55.297485Z",
"structure_string": "Na2 Yb2 P4 S12\n1.0\n7.185695 -0.050108 -0.089868\n0.204145 7.222423 -0.036813\n2.343764 0.312327 9.139042\nYb Na P S\n2 2 4 12\ndirect\n0.956200 0.118553 0.725824 Yb\n0.043801 0.881447 0.274175 Yb\n0.517013 0.382111 0.313468 Na\n0.482988 0.617889 0.686532 Na\n0.719908 0.021371 0.072139 P\n0.280093 0.978629 0.927861 P\n0.055742 0.608079 0.562350 P\n0.944259 0.391921 0.437650 P\n0.697622 0.297266 0.574775 S\n0.302378 0.702733 0.425225 S\n0.856490 0.817285 0.957271 S\n0.153366 0.189648 0.420838 S\n0.092438 0.486199 0.750471 S\n0.656021 0.248150 0.971938 S\n0.344305 0.995702 0.713495 S\n0.907563 0.513800 0.249529 S\n0.143511 0.182715 0.042729 S\n0.655696 0.004298 0.286505 S\n0.846635 0.810352 0.579162 S\n0.343980 0.751850 0.028062 S\n",
"nsites": 20,
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"volume": 475.9951319686948,
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"formula_full": "Na2 Yb2 P4 S12",
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"spacegroup": 2
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{
"id": "jvasp-101487",
"created_at": "2022-09-04T14:36:37.296634Z",
"updated_at": "2022-09-04T14:36:37.296658Z",
"structure_string": "K2 Li1 As1 F6\n1.0\n5.028486 -0.000000 2.903198\n1.676162 4.740902 2.903198\n-0.000000 -0.000000 5.806396\nK Li As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 As\n0.748300 0.251700 0.251701 F\n0.251701 0.251700 0.748300 F\n0.251700 0.748299 0.748301 F\n0.251700 0.748299 0.251701 F\n0.748300 0.251700 0.748300 F\n0.748300 0.748299 0.251701 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.287558014092071,
"density_atomic": 0.07224289229871818,
"volume": 138.42192196086026,
"volume_molar": 8.335962983180357,
"formula_full": "K2 Li1 As1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-99694",
"created_at": "2022-09-04T14:36:39.621208Z",
"updated_at": "2022-09-04T14:36:39.621233Z",
"structure_string": "K2 Na1 Ir1 F6\n1.0\n5.165006 0.000000 2.982018\n1.721669 4.869614 2.982018\n0.000000 -0.000000 5.964036\nK Na Ir F\n2 1 1 6\ndirect\n0.750001 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ir\n0.759546 0.240455 0.240455 F\n0.240455 0.240455 0.759546 F\n0.240456 0.759544 0.759546 F\n0.240456 0.759544 0.240456 F\n0.759546 0.240455 0.759546 F\n0.759546 0.759544 0.240456 F\n",
"nsites": 10,
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"density": 4.509806171057515,
"density_atomic": 0.06666446160885377,
"volume": 150.0049615441864,
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"formula_full": "K2 Na1 Ir1 F6",
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},
{
"id": "jvasp-100116",
"created_at": "2022-09-04T14:36:36.882186Z",
"updated_at": "2022-09-04T14:36:36.882222Z",
"structure_string": "Rb2 Eu1 Ag1 Cl6\n1.0\n6.542912 0.000000 3.777552\n2.180970 6.168717 3.777552\n0.000000 0.000000 7.555104\nRb Eu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.499999 Ag\n0.751560 0.248439 0.248439 Cl\n0.248439 0.248439 0.751560 Cl\n0.248439 0.751561 0.751560 Cl\n0.248439 0.751561 0.248439 Cl\n0.751560 0.248439 0.751560 Cl\n0.751560 0.751561 0.248439 Cl\n",
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"density_atomic": 0.03279394221210563,
"volume": 304.934366698633,
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"formula_full": "Rb2 Eu1 Ag1 Cl6",
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{
"id": "jvasp-87169",
"created_at": "2022-09-04T14:36:19.068273Z",
"updated_at": "2022-09-04T14:36:19.068294Z",
"structure_string": "Ba2 Mg1 W1 O6\n1.0\n5.003721 -0.000000 2.888900\n1.667907 4.717554 2.888900\n-0.000000 0.000000 5.777799\nBa Mg W O\n2 1 1 6\ndirect\n0.250000 0.250001 0.250000 Ba\n0.750000 0.749999 0.750000 Ba\n0.499999 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 W\n0.238988 0.761012 0.761014 O\n0.238988 0.761012 0.238987 O\n0.761013 0.238986 0.761015 O\n0.238988 0.238986 0.761012 O\n0.761013 0.238986 0.238988 O\n0.761014 0.761012 0.238987 O\n",
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],
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"volume": 136.38681750838393,
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"formula_full": "Ba2 Mg1 W1 O6",
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{
"id": "jvasp-99725",
"created_at": "2022-09-04T14:36:31.658294Z",
"updated_at": "2022-09-04T14:36:31.658317Z",
"structure_string": "Rb2 Tl1 Ga1 I6\n1.0\n7.383118 -0.000000 4.262645\n2.461040 6.960870 4.262645\n0.000000 0.000000 8.525290\nRb Tl Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766953 0.233047 0.233047 I\n0.233047 0.233047 0.766953 I\n0.233047 0.766953 0.766954 I\n0.233047 0.766953 0.233047 I\n0.766953 0.233047 0.766954 I\n0.766954 0.766953 0.233047 I\n",
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{
"id": "jvasp-99693",
"created_at": "2022-09-04T14:36:38.542636Z",
"updated_at": "2022-09-04T14:36:38.542653Z",
"structure_string": "K2 Na1 Tl1 Br6\n1.0\n6.808029 -0.000000 3.930617\n2.269343 6.418671 3.930617\n-0.000000 -0.000000 7.861235\nK Na Tl 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 Tl\n0.752678 0.247322 0.247322 Br\n0.247322 0.247322 0.752678 Br\n0.247321 0.752678 0.752678 Br\n0.247321 0.752678 0.247322 Br\n0.752678 0.247322 0.752678 Br\n0.752678 0.752678 0.247322 Br\n",
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}
]
}