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{
"id": "jvasp-114800",
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"structure_string": "Pd1 Se1 Cl1\n1.0\n0.000000 3.209912 3.209912\n3.209912 -0.000000 3.209912\n3.209912 3.209912 -0.000000\nPd Se Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Cl\n",
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{
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"structure_string": "Al5 S8\n1.0\n6.070602 -0.000000 3.504863\n2.023534 5.723418 3.504863\n-0.000000 -0.000000 7.009727\nAl S\n5 8\ndirect\n0.633242 0.633243 0.100272 Al\n0.633242 0.100273 0.633242 Al\n0.100272 0.633243 0.633243 Al\n0.633242 0.633243 0.633242 Al\n0.250000 0.250000 0.250000 Al\n0.871786 0.871787 0.384638 S\n0.871786 0.384639 0.871787 S\n0.384638 0.871787 0.871787 S\n0.871786 0.871787 0.871787 S\n0.383488 0.383488 0.849536 S\n0.383487 0.849536 0.383488 S\n0.849536 0.383488 0.383488 S\n0.383488 0.383488 0.383488 S\n",
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{
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"updated_at": "2022-09-04T14:38:42.573175Z",
"structure_string": "Ba1 Zn1 Te1\n1.0\n-0.000000 3.968779 3.968779\n3.968779 -0.000000 3.968779\n3.968779 3.968779 -0.000000\nBa Zn Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n",
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"volume": 125.02611715479199,
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-115074",
"created_at": "2022-09-04T14:38:43.055399Z",
"updated_at": "2022-09-04T14:38:43.055424Z",
"structure_string": "Mg1 P1 H1\n1.0\n0.000000 2.888211 2.888211\n2.888211 0.000000 2.888211\n2.888211 2.888211 0.000000\nMg P H\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n0.749999 0.749999 0.749999 H\n",
"nsites": 3,
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"density": 1.9397160151352142,
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"volume": 48.185542044182675,
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"spacegroup": 216
},
{
"id": "jvasp-115556",
"created_at": "2022-09-04T14:38:42.462119Z",
"updated_at": "2022-09-04T14:38:42.462135Z",
"structure_string": "Ba1 Te1 Cl1\n1.0\n0.000000 3.942556 3.942556\n3.942556 0.000000 3.942556\n3.942556 3.942556 0.000000\nBa Te Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"volume": 122.56419240633244,
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{
"id": "jvasp-111822",
"created_at": "2022-09-04T14:38:42.270793Z",
"updated_at": "2022-09-04T14:38:42.270821Z",
"structure_string": "Co1 Ni5 S8\n1.0\n5.783406 -0.000000 3.339051\n1.927802 5.452647 3.339051\n0.000000 0.000000 6.678102\nCo Ni S\n1 5 8\ndirect\n0.250000 0.250000 0.250000 Co\n0.125201 0.624934 0.624933 Ni\n0.624934 0.125201 0.624933 Ni\n0.624933 0.624934 0.125201 Ni\n0.624933 0.624934 0.624933 Ni\n0.000000 0.000000 0.000000 Ni\n0.398966 0.867012 0.867011 S\n0.867012 0.398967 0.867011 S\n0.867012 0.867012 0.398966 S\n0.867012 0.867012 0.867011 S\n0.856229 0.381257 0.381256 S\n0.381257 0.856229 0.381256 S\n0.381257 0.381257 0.856228 S\n0.381257 0.381257 0.381256 S\n",
"nsites": 14,
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"elements": [
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"formula_full": "Co1 Ni5 S8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 216
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{
"id": "jvasp-113105",
"created_at": "2022-09-04T14:38:42.248615Z",
"updated_at": "2022-09-04T14:38:42.248632Z",
"structure_string": "Co5 Cu1 S8\n1.0\n5.754557 0.000000 3.322395\n1.918186 5.425449 3.322395\n0.000000 0.000000 6.644790\nCo Cu S\n5 1 8\ndirect\n0.625176 0.625176 0.124474 Co\n0.625176 0.124474 0.625176 Co\n0.124474 0.625176 0.625176 Co\n0.625176 0.625176 0.625176 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Cu\n0.862789 0.862788 0.411635 S\n0.862789 0.411635 0.862789 S\n0.411635 0.862788 0.862789 S\n0.862789 0.862788 0.862789 S\n0.382288 0.382288 0.853137 S\n0.382288 0.853137 0.382288 S\n0.853138 0.382288 0.382288 S\n0.382288 0.382288 0.382288 S\n",
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"density": 4.920464003774508,
"density_atomic": 0.06748374782957514,
"volume": 207.45735751600358,
"volume_molar": 8.923838633278697,
"formula_full": "Co5 Cu1 S8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 216
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{
"id": "jvasp-114671",
"created_at": "2022-09-04T14:38:42.280673Z",
"updated_at": "2022-09-04T14:38:42.280687Z",
"structure_string": "Mg1 H2 C1\n1.0\n0.000000 2.511448 2.511448\n2.511448 -0.000000 2.511448\n2.511448 2.511448 -0.000000\nMg H C\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 H\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"density": 2.009107854025341,
"density_atomic": 0.12625756937901686,
"volume": 31.6812688512343,
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"spacegroup": 216
},
{
"id": "jvasp-116283",
"created_at": "2022-09-04T14:38:42.106978Z",
"updated_at": "2022-09-04T14:38:42.106993Z",
"structure_string": "Li2 H2\n1.0\n5.246216 -0.045238 -0.056863\n-1.777866 -3.880915 0.352354\n1.736587 1.381283 -2.059495\nLi H\n2 2\ndirect\n0.053286 0.041514 0.883876 Li\n0.553323 0.541449 0.383761 Li\n0.303278 0.041528 0.133873 H\n0.803294 0.541586 0.633926 H\n",
"nsites": 4,
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"elements": [
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"spacegroup": 216
},
{
"id": "jvasp-111732",
"created_at": "2022-09-04T14:38:41.834216Z",
"updated_at": "2022-09-04T14:38:41.834253Z",
"structure_string": "Pr16 Mg4 Rh4\n1.0\n8.704781 -0.000000 5.025708\n2.901594 8.206947 5.025708\n-0.000000 -0.000000 10.051415\nPr Mg Rh\n16 4 4\ndirect\n0.346784 0.346785 0.346785 Pr\n0.936816 0.936817 0.563184 Pr\n0.563183 0.563184 0.936817 Pr\n0.936816 0.563184 0.936817 Pr\n0.563183 0.936817 0.563184 Pr\n0.936816 0.563184 0.563184 Pr\n0.811234 0.811235 0.188766 Pr\n0.188766 0.188767 0.811234 Pr\n0.563183 0.936817 0.936817 Pr\n0.188766 0.811234 0.188766 Pr\n0.188766 0.811235 0.811234 Pr\n0.811233 0.188767 0.188767 Pr\n0.959645 0.346785 0.346785 Pr\n0.346784 0.959646 0.346785 Pr\n0.346784 0.346785 0.959646 Pr\n0.811233 0.188767 0.811234 Pr\n0.579110 0.579111 0.579111 Mg\n0.579110 0.579111 0.262668 Mg\n0.579111 0.262668 0.579111 Mg\n0.262667 0.579111 0.579111 Mg\n0.141894 0.574318 0.141895 Rh\n0.141894 0.141895 0.141895 Rh\n0.141894 0.141895 0.574318 Rh\n0.574317 0.141895 0.141895 Rh\n",
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"density": 6.390290085424588,
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{
"id": "jvasp-114549",
"created_at": "2022-09-04T14:38:41.777371Z",
"updated_at": "2022-09-04T14:38:41.777390Z",
"structure_string": "Ba1 Zn1 Cl1\n1.0\n-0.000000 3.788895 3.788895\n3.788895 0.000000 3.788895\n3.788895 3.788895 -0.000000\nBa Zn Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-114583",
"created_at": "2022-09-04T14:38:41.761204Z",
"updated_at": "2022-09-04T14:38:41.761231Z",
"structure_string": "Ba1 Tl1 Te1\n1.0\n-0.000000 4.022118 4.022118\n4.022118 -0.000000 4.022118\n4.022118 4.022118 0.000000\nBa Tl Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Te\n",
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]
}