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{
"id": "jvasp-93167",
"created_at": "2022-09-04T14:36:01.822557Z",
"updated_at": "2022-09-04T14:36:01.822590Z",
"structure_string": "Li1 Mg6 Nb1\n1.0\n6.241397 -0.000144 0.000000\n-3.120823 5.405136 0.000000\n0.000000 0.000000 4.945842\nLi Mg Nb\n1 6 1\ndirect\n0.083232 0.416769 0.250000 Li\n0.098176 0.924121 0.250000 Mg\n0.575881 0.401826 0.250000 Mg\n0.575957 0.924046 0.250000 Mg\n0.415756 0.582840 0.750000 Mg\n0.917162 0.084245 0.750000 Mg\n0.917127 0.582876 0.750000 Mg\n0.416717 0.083284 0.750000 Nb\n",
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{
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"structure_string": "Li12 As4 S12\n1.0\n6.649222 0.000000 0.000000\n0.000000 7.932393 0.000000\n0.000000 0.000000 9.882870\nLi As S\n12 4 12\ndirect\n0.122185 0.750557 0.886901 Li\n0.877814 0.249442 0.386901 Li\n0.377814 0.250557 0.886901 Li\n0.622185 0.749442 0.386901 Li\n0.348317 0.085041 0.188297 Li\n0.651682 0.914958 0.688297 Li\n0.453479 0.566475 0.721284 Li\n0.546520 0.433525 0.221284 Li\n0.046520 0.066475 0.721284 Li\n0.953479 0.933525 0.221284 Li\n0.151682 0.585041 0.188297 Li\n0.848317 0.414959 0.688297 Li\n0.895303 0.249726 0.000876 As\n0.104696 0.750274 0.500876 As\n0.604696 0.749726 0.000876 As\n0.395304 0.250274 0.500876 As\n0.297129 0.843474 0.677229 S\n0.211122 0.320234 0.313405 S\n0.788878 0.679766 0.813405 S\n0.360383 0.542526 0.991308 S\n0.639617 0.457474 0.491308 S\n0.139617 0.042526 0.991308 S\n0.860383 0.957474 0.491308 S\n0.288878 0.820234 0.313405 S\n0.711122 0.179766 0.813405 S\n0.797129 0.656526 0.177229 S\n0.702871 0.156526 0.177229 S\n0.202871 0.343474 0.677229 S\n",
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"elements": [
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"formula_full": "Li12 As4 S12",
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{
"id": "jvasp-33679",
"created_at": "2022-09-04T14:38:06.942185Z",
"updated_at": "2022-09-04T14:38:06.942207Z",
"structure_string": "B2 Cl2 O4 F8\n1.0\n2.435276 4.541183 -0.034427\n-2.435276 4.541183 0.034427\n-1.276408 0.000000 9.488000\nB Cl O F\n2 2 4 8\ndirect\n0.409510 0.450495 0.515608 B\n0.549504 0.590489 0.015608 B\n0.885495 0.672329 0.751278 Cl\n0.327671 0.114504 0.251278 Cl\n0.132769 0.361127 0.809580 O\n0.857591 0.922949 0.818091 O\n0.638873 0.867230 0.309580 O\n0.077051 0.142408 0.318091 O\n0.142826 0.715368 0.564121 F\n0.498311 0.642148 0.863122 F\n0.284631 0.857173 0.064121 F\n0.357852 0.501688 0.363122 F\n0.425660 0.176610 0.560793 F\n0.680982 0.431907 0.562838 F\n0.823389 0.574339 0.060793 F\n0.568093 0.319017 0.062838 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07638794880173169,
"volume": 209.45712315863736,
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"formula_full": "B2 Cl2 O4 F8",
"formula_reduced": "BCl(OF2)2",
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{
"id": "jvasp-93199",
"created_at": "2022-09-04T14:36:00.830951Z",
"updated_at": "2022-09-04T14:36:00.830977Z",
"structure_string": "Li1 Mg6 Nb1\n1.0\n5.908543 -1.576690 0.000000\n-4.319725 7.481983 0.000000\n0.000000 0.000000 4.460147\nLi Mg Nb\n1 6 1\ndirect\n0.249968 0.374984 0.250000 Li\n0.750002 0.375003 0.250000 Mg\n0.750003 0.874998 0.250000 Mg\n0.250007 0.116649 0.750001 Mg\n0.250007 0.633359 0.750001 Mg\n0.731748 0.115874 0.750001 Mg\n0.768263 0.634132 0.750001 Mg\n0.250002 0.874999 0.250000 Nb\n",
"nsites": 8,
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"elements": [
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"volume": 166.7950070969221,
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"formula_full": "Li1 Mg6 Nb1",
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"formula_anonymous": "ABC6",
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"spacegroup": 123
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{
"id": "jvasp-93850",
"created_at": "2022-09-04T14:36:21.147284Z",
"updated_at": "2022-09-04T14:36:21.147311Z",
"structure_string": "Al1 N1 F4\n1.0\n3.594144 -0.000000 -0.000000\n0.000000 3.594144 0.000000\n-0.000000 0.000000 6.147136\nAl N F\n1 1 4\ndirect\n0.499999 0.499999 0.500000 Al\n0.000000 0.000000 0.000000 N\n0.000000 0.499999 0.500000 F\n0.499999 0.000000 0.500000 F\n0.499999 0.499999 0.793858 F\n0.499999 0.499999 0.206143 F\n",
"nsites": 6,
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"elements": [
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"volume": 79.4079104375168,
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"formula_full": "Al1 N1 F4",
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{
"id": "jvasp-12839",
"created_at": "2022-09-04T14:37:08.485396Z",
"updated_at": "2022-09-04T14:37:08.485419Z",
"structure_string": "K12 Ga4 S12\n1.0\n7.730199 -0.037233 0.000000\n-1.601452 7.992286 0.000000\n0.000000 0.000000 12.457551\nK Ga S\n12 4 12\ndirect\n0.268243 0.609009 0.095176 K\n0.231757 0.890992 0.595176 K\n0.731757 0.390992 0.904824 K\n0.768243 0.109008 0.404824 K\n0.288324 0.427555 0.814567 K\n0.211677 0.072445 0.314567 K\n0.711677 0.572446 0.185433 K\n0.788324 0.927556 0.685433 K\n0.148213 0.524621 0.377671 K\n0.351788 0.975380 0.877671 K\n0.851788 0.475380 0.622329 K\n0.648213 0.024621 0.122329 K\n0.601589 0.665250 0.437163 Ga\n0.898412 0.834751 0.937163 Ga\n0.398412 0.334751 0.562837 Ga\n0.101589 0.165250 0.062837 Ga\n0.468602 0.625253 0.607263 S\n0.031399 0.874748 0.107263 S\n0.531399 0.374748 0.392737 S\n0.968602 0.125253 0.892737 S\n0.464670 0.810217 0.318841 S\n0.035330 0.689784 0.818840 S\n0.535330 0.189784 0.681159 S\n0.964670 0.310217 0.181159 S\n0.895620 0.766285 0.448828 S\n0.604381 0.733717 0.948828 S\n0.104381 0.233716 0.551172 S\n0.395620 0.266284 0.051172 S\n",
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"density_atomic": 0.03641522641029175,
"volume": 768.9091284102681,
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"formula_full": "K12 Ga4 S12",
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{
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"created_at": "2022-09-04T14:36:07.868791Z",
"updated_at": "2022-09-04T14:36:07.868818Z",
"structure_string": "K2 H4 Pd1\n1.0\n-2.899446 2.899446 3.807117\n2.899446 -2.899446 3.807117\n2.899446 2.899446 -3.807117\nK H Pd\n2 4 1\ndirect\n0.250000 0.750001 0.500001 K\n0.750001 0.250000 0.500001 K\n0.203266 0.203266 0.406531 H\n0.796735 0.796735 0.593470 H\n0.203266 0.796735 -0.000000 H\n0.796735 0.203266 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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],
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"volume": 128.0224884404829,
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"formula_full": "K2 H4 Pd1",
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{
"id": "jvasp-117952",
"created_at": "2022-09-04T14:38:49.118079Z",
"updated_at": "2022-09-04T14:38:49.118100Z",
"structure_string": "Si1 C2\n1.0\n2.842542 0.000000 0.000000\n0.000000 3.167099 0.000000\n0.000000 0.000000 3.927816\nSi C\n1 2\ndirect\n0.466664 0.000000 0.000000 Si\n-0.033332 0.000000 0.666378 C\n-0.033332 0.000000 0.333624 C\n",
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{
"id": "jvasp-113534",
"created_at": "2022-09-04T14:38:48.186799Z",
"updated_at": "2022-09-04T14:38:48.186816Z",
"structure_string": "Sc1 C1 O1\n1.0\n3.833886 0.000000 0.000000\n-1.916943 3.320242 0.000000\n-0.000000 -0.000000 3.889652\nSc C O\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Sc\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:08.691669Z",
"updated_at": "2022-09-04T14:38:08.691688Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.071998 0.000000 0.000000\n0.000000 5.234623 0.000000\n0.000000 0.000000 6.638844\nLi Cr O\n4 2 8\ndirect\n0.005227 0.675989 0.248567 Li\n0.505228 0.324011 0.251433 Li\n0.505228 0.324011 0.748567 Li\n0.005227 0.675989 0.751432 Li\n0.999002 0.181016 0.000000 Cr\n0.499002 0.818983 0.500000 Cr\n0.069857 0.870773 0.000000 O\n0.674363 0.224013 0.000000 O\n0.123211 0.320705 0.203415 O\n0.623211 0.679295 0.296584 O\n0.174363 0.775986 0.500000 O\n0.569857 0.129227 0.500000 O\n0.623211 0.679295 0.703415 O\n0.123211 0.320705 0.796584 O\n",
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"density_atomic": 0.07942753586111738,
"volume": 176.26129085106746,
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"formula_full": "Li4 Cr2 O8",
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"spacegroup": 31
},
{
"id": "jvasp-111351",
"created_at": "2022-09-04T14:38:47.184409Z",
"updated_at": "2022-09-04T14:38:47.184428Z",
"structure_string": "Na5 Br1 Cl4\n1.0\n3.982563 -0.000314 16.059393\n1.961307 3.466134 16.059393\n-0.000539 -0.000314 16.545843\nNa Br Cl\n5 1 4\ndirect\n0.601486 0.601488 0.601486 Na\n0.000000 0.000000 0.000000 Na\n0.398513 0.398514 0.398513 Na\n0.202929 0.202929 0.202929 Na\n0.797070 0.797072 0.797071 Na\n0.499999 0.500001 0.500000 Br\n0.097791 0.097791 0.097791 Cl\n0.699254 0.699256 0.699255 Cl\n0.300745 0.300745 0.300745 Cl\n0.902208 0.902210 0.902208 Cl\n",
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{
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"created_at": "2022-09-04T14:36:39.892846Z",
"updated_at": "2022-09-04T14:36:39.892856Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.769824 -0.515650 -0.261671\n-1.622102 4.388668 -0.152365\n-0.394361 0.008003 11.718275\nCd H C O\n1 10 7 4\ndirect\n0.184325 0.005358 0.195810 Cd\n0.842935 0.189188 0.585880 H\n0.947393 0.240796 0.807147 H\n0.461239 0.385085 0.805519 H\n0.495040 0.852054 0.694469 H\n0.980804 0.708308 0.696057 H\n0.078666 0.758293 0.915652 H\n0.589002 0.917919 0.912375 H\n0.878017 0.662657 0.475941 H\n0.388775 0.806502 0.474634 H\n0.357205 0.334219 0.584153 H\n0.034324 0.384554 0.365285 C\n0.105775 0.582323 0.477101 C\n0.127241 0.412679 0.585589 C\n0.210699 0.628464 0.695316 C\n0.230576 0.463734 0.805512 C\n0.314932 0.686833 0.912890 C\n0.355420 0.551133 0.026825 C\n0.251817 0.253077 0.028766 O\n-0.100250 0.453974 0.271317 O\n0.119778 0.151166 0.369425 O\n0.499828 0.750022 0.118179 O\n",
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}
]
}