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{
"id": "jvasp-51743",
"created_at": "2022-09-04T14:38:14.121156Z",
"updated_at": "2022-09-04T14:38:14.121174Z",
"structure_string": "Li8 H6 Cl2 O6\n1.0\n0.000000 5.352658 -0.068893\n7.300702 0.000000 0.000000\n0.000000 -0.390596 -6.130747\nLi H Cl O\n8 6 2 6\ndirect\n0.069679 0.750000 0.916117 Li\n0.930321 0.250000 0.083883 Li\n0.395820 0.750000 0.666388 Li\n0.604180 0.250000 0.333612 Li\n0.649200 0.516212 0.855478 Li\n0.350799 0.016212 0.144522 Li\n0.350799 0.483788 0.144522 Li\n0.649200 0.983788 0.855478 Li\n0.813685 0.957094 0.240026 H\n0.186315 0.457094 0.759974 H\n0.186315 0.042906 0.759974 H\n0.813685 0.542906 0.240026 H\n0.159185 0.250000 0.393009 H\n0.840815 0.750000 0.606991 H\n0.168741 0.750000 0.321517 Cl\n0.831258 0.250000 0.678483 Cl\n0.753202 0.750000 0.742929 O\n0.246797 0.250000 0.257071 O\n0.286995 0.547385 0.842207 O\n0.713004 0.047385 0.157793 O\n0.713004 0.452615 0.157793 O\n0.286995 0.952615 0.842207 O\n",
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"formula_full": "Li8 H6 Cl2 O6",
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{
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"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"volume": 185.90713933130883,
"volume_molar": 12.439544014911933,
"formula_full": "Ba2 Mn3 Sb2 O2",
"formula_reduced": "Ba2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
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},
{
"id": "jvasp-109481",
"created_at": "2022-09-04T14:38:19.412995Z",
"updated_at": "2022-09-04T14:38:19.413019Z",
"structure_string": "Rb2 In1 Ag1 Cl6\n1.0\n6.375164 -0.000000 3.680703\n2.125055 6.010562 3.680703\n-0.000000 -0.000000 7.361405\nRb In Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.499999 0.500000 0.500000 Ag\n0.755992 0.244007 0.244007 Cl\n0.244007 0.244007 0.755993 Cl\n0.244007 0.755993 0.755993 Cl\n0.244007 0.755993 0.244007 Cl\n0.755992 0.244007 0.755993 Cl\n0.755992 0.755993 0.244007 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Cl-In-Rb",
"density": 3.569423010804019,
"density_atomic": 0.0354513555113374,
"volume": 282.07666126622394,
"volume_molar": 16.9870535925604,
"formula_full": "Rb2 In1 Ag1 Cl6",
"formula_reduced": "Rb2InAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109855",
"created_at": "2022-09-04T14:38:19.399525Z",
"updated_at": "2022-09-04T14:38:19.399544Z",
"structure_string": "K2 Ag1 Pd1 F6\n1.0\n5.291097 -0.000000 3.054816\n1.763699 4.988494 3.054816\n-0.000000 -0.000000 6.109632\nK Ag Pd F\n2 1 1 6\ndirect\n0.750001 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.759889 0.240111 0.240112 F\n0.240112 0.240111 0.759888 F\n0.240112 0.759888 0.759889 F\n0.240112 0.759888 0.240112 F\n0.759889 0.240111 0.759889 F\n0.759889 0.759888 0.240112 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-F-K-Pd",
"density": 4.185553924605765,
"density_atomic": 0.062011147815765784,
"volume": 161.26132723280423,
"volume_molar": 9.711384117403686,
"formula_full": "K2 Ag1 Pd1 F6",
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},
{
"id": "jvasp-27170",
"created_at": "2022-09-04T14:38:04.676690Z",
"updated_at": "2022-09-04T14:38:04.676722Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n3.659156 0.105066 -0.420452\n-0.778825 5.528735 -0.843088\n0.126970 -0.053920 5.644931\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.837174 0.601526 0.229129 H\n0.162825 0.770871 0.398473 H\n0.162826 0.398474 0.770871 H\n0.837175 0.229129 0.601526 H\n0.444996 0.753993 0.753993 Cl\n0.555003 0.246007 0.246006 Cl\n-0.000001 0.753960 0.246039 O\n-0.000000 0.246039 0.753960 O\n",
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"elements": [
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],
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"density_atomic": 0.07842343383998335,
"volume": 114.76161600324426,
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"formula_full": "Mn1 H4 Cl2 O2",
"formula_reduced": "MnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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{
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"created_at": "2022-09-04T14:38:26.032703Z",
"updated_at": "2022-09-04T14:38:26.032731Z",
"structure_string": "Ho4 Mg2 Ti2 O12\n1.0\n5.602922 0.000000 0.000000\n-0.000000 4.362470 2.977802\n-0.000000 0.021931 9.256101\nHo Mg Ti O\n4 2 2 12\ndirect\n0.068554 0.729582 0.751818 Ho\n0.931446 0.270418 0.248182 Ho\n0.568553 0.270418 0.748182 Ho\n0.431446 0.729582 0.251818 Ho\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.688097 0.358125 0.443631 O\n0.311902 0.641875 0.556369 O\n0.702588 0.753385 0.062351 O\n0.297412 0.246614 0.937649 O\n0.202588 0.246614 0.437649 O\n0.543069 0.128249 0.255995 O\n0.043069 0.871751 0.244005 O\n0.956931 0.128248 0.755994 O\n0.811902 0.358124 0.943631 O\n0.456931 0.871751 0.744005 O\n0.797411 0.753385 0.562351 O\n0.188098 0.641875 0.056369 O\n",
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"elements": [
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"density_atomic": 0.08854373526080173,
"volume": 225.87707578735942,
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"formula_full": "Ho4 Mg2 Ti2 O12",
"formula_reduced": "Ho2MgTiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-22399",
"created_at": "2022-09-04T14:38:17.382435Z",
"updated_at": "2022-09-04T14:38:17.382462Z",
"structure_string": "Ba2 Pr1 Pt1 O6\n1.0\n5.272102 -0.000000 3.043849\n1.757367 4.970585 3.043849\n-0.000000 -0.000000 6.087698\nBa Pr Pt O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.749999 0.750001 Ba\n0.500000 0.499999 0.500000 Pr\n0.000000 0.000000 0.000000 Pt\n0.231209 0.768790 0.768792 O\n0.231209 0.768790 0.231209 O\n0.768791 0.231209 0.768792 O\n0.231209 0.231209 0.768792 O\n0.768791 0.231209 0.231209 O\n0.768792 0.768790 0.231209 O\n",
"nsites": 10,
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],
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"density_atomic": 0.06268383970717019,
"volume": 159.5307506163528,
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"formula_full": "Ba2 Pr1 Pt1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-28563",
"created_at": "2022-09-04T14:38:06.182350Z",
"updated_at": "2022-09-04T14:38:06.182376Z",
"structure_string": "Te2 Mo3 Se2 S2\n1.0\n3.358007 -0.000003 -0.000001\n-1.679006 2.896094 0.265089\n-0.000003 2.039330 20.427738\nTe Mo Se S\n2 3 2 2\ndirect\n0.726616 0.453230 0.592017 Te\n0.600607 0.201214 0.780268 Te\n0.439592 0.879186 0.020606 Mo\n0.330309 0.660617 0.686129 Mo\n0.563397 0.126793 0.334248 Mo\n0.174876 0.349754 0.416697 Se\n0.285338 0.570677 0.251693 Se\n0.823228 0.646455 -0.054544 S\n0.722638 0.445274 0.095727 S\n",
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"formula_full": "Te2 Mo3 Se2 S2",
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{
"id": "jvasp-109170",
"created_at": "2022-09-04T14:38:19.378559Z",
"updated_at": "2022-09-04T14:38:19.378588Z",
"structure_string": "La1 Ni2 Ge1 P1\n1.0\n3.818466 -0.014554 -4.237142\n-0.574085 3.775092 -4.237142\n0.012556 0.014554 5.703850\nLa Ni Ge P\n1 2 1 1\ndirect\n0.003294 0.003294 0.000000 La\n0.744902 0.244901 0.500001 Ni\n0.244901 0.744900 0.500000 Ni\n0.369808 0.369808 0.000000 Ge\n0.637098 0.637098 0.000001 P\n",
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{
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"created_at": "2022-09-04T14:38:02.311321Z",
"updated_at": "2022-09-04T14:38:02.311347Z",
"structure_string": "Li6 P1 S5 I1\n1.0\n5.115172 5.115172 0.000000\n5.115172 -0.000000 -5.115172\n-0.000000 5.115172 -5.115172\nLi P S I\n6 1 5 1\ndirect\n0.023528 0.476472 0.023528 Li\n0.476472 0.023528 0.476472 Li\n0.023528 0.476472 0.476472 Li\n0.476472 0.023528 0.023528 Li\n0.023528 0.023528 0.476472 Li\n0.476472 0.476472 0.023528 Li\n0.500000 0.500000 0.500000 P\n0.616329 0.616329 0.151010 S\n0.616329 0.151010 0.616329 S\n0.151010 0.616329 0.616329 S\n0.616329 0.616329 0.616329 S\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 I\n",
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{
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"created_at": "2022-09-04T14:38:14.019605Z",
"updated_at": "2022-09-04T14:38:14.019626Z",
"structure_string": "Sb2 Cl2 O4 F12\n1.0\n5.737595 0.000000 0.000000\n0.000000 7.091002 0.172594\n0.000000 0.176385 7.126359\nSb Cl O F\n2 2 4 12\ndirect\n-0.007806 0.249999 0.750000 Sb\n0.007806 0.750000 0.250000 Sb\n0.629186 0.250000 0.250000 Cl\n0.370815 0.749999 0.750000 Cl\n0.499778 0.719025 0.918715 O\n0.500223 0.219026 0.418715 O\n0.500223 0.280974 0.081284 O\n0.499778 0.780974 0.581284 O\n0.756799 0.933242 0.212009 F\n0.001220 0.789651 0.513776 F\n0.243202 0.066757 0.787990 F\n-0.001220 0.289652 0.013777 F\n0.756799 0.566757 0.287990 F\n0.243202 0.433242 0.712010 F\n0.762713 0.057695 0.789493 F\n0.001220 0.710348 -0.013777 F\n0.237288 0.557695 0.289492 F\n0.762713 0.442304 0.710507 F\n-0.001220 0.210348 0.486223 F\n0.237288 0.942304 0.210507 F\n",
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{
"id": "jvasp-111382",
"created_at": "2022-09-04T14:38:26.233628Z",
"updated_at": "2022-09-04T14:38:26.233655Z",
"structure_string": "Cd2 Ga1 Cu1 Se4\n1.0\n5.402749 0.034182 -4.879659\n-1.044140 5.301004 -4.879659\n-0.027925 -0.034182 7.280109\nCd Ga Cu Se\n2 1 1 4\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.640107 0.640106 0.501657 Se\n0.359894 0.861549 -0.000001 Se\n0.138451 0.138450 0.498344 Se\n0.861550 0.359893 -0.000001 Se\n",
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"formula_full": "Cd2 Ga1 Cu1 Se4",
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}
]
}