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{
"id": "jvasp-100027",
"created_at": "2022-09-04T14:36:45.192451Z",
"updated_at": "2022-09-04T14:36:45.192471Z",
"structure_string": "Ca1 Eu1 H6 Ru1\n1.0\n4.398236 0.000000 2.539323\n1.466079 4.146697 2.539323\n0.000000 0.000000 5.078646\nCa Eu H Ru\n1 1 6 1\ndirect\n0.750001 0.750001 0.749999 Ca\n0.250000 0.250000 0.250000 Eu\n0.756484 0.756484 0.243516 H\n0.243517 0.756484 0.243516 H\n0.756484 0.243517 0.243516 H\n0.243517 0.243517 0.756483 H\n0.756484 0.243517 0.756483 H\n0.243517 0.756484 0.756483 H\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "K2 Dy1 Au1 Cl6\n1.0\n6.494858 -0.000000 3.749808\n2.164953 6.123411 3.749808\n-0.000000 -0.000000 7.499615\nK Dy Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500001 Au\n0.753970 0.246029 0.246029 Cl\n0.246030 0.246030 0.753971 Cl\n0.246029 0.753970 0.753971 Cl\n0.246030 0.753970 0.246031 Cl\n0.753970 0.246029 0.753971 Cl\n0.753970 0.753970 0.246030 Cl\n",
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"formula_full": "K2 Dy1 Au1 Cl6",
"formula_reduced": "K2DyAuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-102604",
"created_at": "2022-09-04T14:36:45.133894Z",
"updated_at": "2022-09-04T14:36:45.133914Z",
"structure_string": "Ba2 Dy1 U1 O6\n1.0\n5.376106 -0.000000 3.103896\n1.792035 5.068641 3.103896\n-0.000000 -0.000000 6.207792\nBa Dy U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500001 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 U\n0.755011 0.244990 0.244990 O\n0.244991 0.755010 0.755010 O\n0.244991 0.755010 0.244990 O\n0.755011 0.244990 0.755010 O\n0.244991 0.244990 0.755010 O\n0.755011 0.755010 0.244991 O\n",
"nsites": 10,
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"density": 7.5702104788078115,
"density_atomic": 0.05911578865097169,
"volume": 169.15954651373207,
"volume_molar": 10.187026000034617,
"formula_full": "Ba2 Dy1 U1 O6",
"formula_reduced": "Ba2DyUO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.205343544,
"spacegroup": 225
},
{
"id": "jvasp-106901",
"created_at": "2022-09-04T14:36:52.590400Z",
"updated_at": "2022-09-04T14:36:52.590416Z",
"structure_string": "K2 Rb1 Sb1 Cl6\n1.0\n6.931140 -0.000000 4.001695\n2.310380 6.534741 4.001695\n-0.000000 -0.000000 8.003391\nK Rb Sb Cl\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 Rb\n0.000000 0.000000 0.000000 Sb\n0.766246 0.233754 0.233754 Cl\n0.233754 0.233754 0.766246 Cl\n0.233754 0.766246 0.766247 Cl\n0.233754 0.766246 0.233754 Cl\n0.766246 0.233754 0.766247 Cl\n0.766246 0.766246 0.233755 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Sb",
"Cl"
],
"chemical_system": "Cl-K-Rb-Sb",
"density": 2.2818942883467925,
"density_atomic": 0.027586265711598362,
"volume": 362.49922713517554,
"volume_molar": 21.830213711992386,
"formula_full": "K2 Rb1 Sb1 Cl6",
"formula_reduced": "K2RbSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-49881",
"created_at": "2022-09-04T14:36:45.114640Z",
"updated_at": "2022-09-04T14:36:45.114660Z",
"structure_string": "Li4 Ti2 Cu2 O8\n1.0\n6.109322 -0.585475 -0.026878\n-0.212532 6.133630 -0.026878\n-2.969338 -2.793782 4.075811\nLi Ti Cu O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.218070 0.781955 0.015448 O\n0.221108 0.253337 0.487176 O\n0.218045 0.781930 0.484551 O\n0.746662 0.778892 0.012823 O\n0.253337 0.221108 0.987176 O\n0.781954 0.218071 0.515448 O\n0.778891 0.746663 0.512823 O\n0.781929 0.218046 0.984551 O\n",
"nsites": 16,
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"elements": [
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"volume": 151.2119679448473,
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"formula_full": "Li4 Ti2 Cu2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 74
},
{
"id": "jvasp-104639",
"created_at": "2022-09-04T14:36:53.387122Z",
"updated_at": "2022-09-04T14:36:53.387141Z",
"structure_string": "K1 Tl2 Cr1 F6\n1.0\n5.406532 -0.000000 3.121463\n1.802177 5.097327 3.121463\n-0.000000 -0.000000 6.242925\nK Tl Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Cr\n0.782337 0.217663 0.217663 F\n0.217663 0.782338 0.782337 F\n0.217663 0.782338 0.217662 F\n0.782337 0.217663 0.782337 F\n0.217663 0.217663 0.782338 F\n0.782337 0.782338 0.217662 F\n",
"nsites": 10,
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"elements": [
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"Cr",
"F"
],
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"density": 5.924653709932493,
"density_atomic": 0.058123346288419926,
"volume": 172.04790567937977,
"volume_molar": 10.360967054644284,
"formula_full": "K1 Tl2 Cr1 F6",
"formula_reduced": "KTl2CrF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103690",
"created_at": "2022-09-04T14:36:45.267035Z",
"updated_at": "2022-09-04T14:36:45.267052Z",
"structure_string": "Nd2 Cu1 Si3 Rh2\n1.0\n8.839422 -0.004307 0.000000\n-7.872984 4.018895 0.000000\n-0.000000 -0.000000 4.116393\nNd Cu Si Rh\n2 1 3 2\ndirect\n0.896882 0.103117 -0.000000 Nd\n0.103468 0.896535 0.500000 Nd\n0.534474 0.465526 -0.000000 Cu\n0.466649 0.533352 0.500000 Si\n0.674942 0.325058 -0.000000 Si\n0.324077 0.675924 0.500000 Si\n0.249574 0.750427 -0.000000 Rh\n0.749939 0.250061 0.500000 Rh\n",
"nsites": 8,
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],
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"density": 7.298228512927507,
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"volume": 146.09408042342895,
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"formula_full": "Nd2 Cu1 Si3 Rh2",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 38
},
{
"id": "jvasp-104734",
"created_at": "2022-09-04T14:36:51.423422Z",
"updated_at": "2022-09-04T14:36:51.423449Z",
"structure_string": "La1 Ce1 Ge4 Pt4\n1.0\n4.443995 0.000000 0.000000\n0.000000 4.458097 -0.013250\n0.000000 -0.055995 9.923143\nLa Ce Ge Pt\n1 1 4 4\ndirect\n0.499999 0.750092 0.748487 La\n-0.000000 0.244091 0.251554 Ce\n0.499999 0.246750 0.497374 Ge\n-0.000000 0.748830 0.497740 Ge\n-0.000000 0.270193 0.872955 Ge\n0.499999 0.719205 0.127618 Ge\n-0.000000 0.250799 0.621529 Pt\n0.499999 0.745099 0.375216 Pt\n0.499999 0.216115 0.001744 Pt\n-0.000000 0.776825 0.005781 Pt\n",
"nsites": 10,
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"elements": [
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"Ge",
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],
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"formula_full": "La1 Ce1 Ge4 Pt4",
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"spacegroup": 6
},
{
"id": "jvasp-21305",
"created_at": "2022-09-04T14:36:51.424376Z",
"updated_at": "2022-09-04T14:36:51.424401Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n5.142240 0.204599 1.280082\n1.556682 6.628526 0.500252\n0.253752 -0.167144 6.820450\nZn Cu Si O\n2 2 4 12\ndirect\n0.749999 0.234907 0.765093 Zn\n0.250000 0.765094 0.234907 Zn\n0.249998 0.105354 0.894648 Cu\n0.749998 0.894650 0.105352 Cu\n0.242365 0.216248 0.386869 Si\n0.257633 0.613132 0.783752 Si\n0.742365 0.386870 0.216247 Si\n0.757634 0.783753 0.613131 Si\n0.633554 0.968047 0.789713 O\n0.866445 0.210285 0.031954 O\n0.626754 0.615392 0.138559 O\n0.873244 0.861443 0.384608 O\n0.373244 0.384608 0.861441 O\n0.013845 0.618058 0.676443 O\n0.986153 0.381944 0.323557 O\n0.513846 0.676444 0.618058 O\n0.366444 0.031954 0.210286 O\n0.486154 0.323559 0.381942 O\n0.126755 0.138559 0.615392 O\n0.133555 0.789716 0.968046 O\n",
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"volume": 228.27574208516577,
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"formula_full": "Zn2 Cu2 Si4 O12",
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{
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"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
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{
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"created_at": "2022-09-04T14:36:43.322482Z",
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"structure_string": "Pr2 Si2 Ru4 C2\n1.0\n5.921797 0.007904 0.000000\n-4.597239 3.732711 -0.000000\n0.000000 0.000000 7.231775\nPr Si Ru C\n2 2 4 2\ndirect\n0.550640 0.449359 0.250000 Pr\n0.449359 0.550640 0.750001 Pr\n0.272004 0.727995 0.250000 Si\n0.727995 0.272003 0.750001 Si\n0.835193 0.164805 0.058395 Ru\n0.164806 0.835193 0.941606 Ru\n0.164806 0.835193 0.558395 Ru\n0.835193 0.164805 0.441605 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Pr2 Si2 Ru4 C2",
"formula_reduced": "PrSiRu2C",
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"spacegroup": 63
},
{
"id": "jvasp-107284",
"created_at": "2022-09-04T14:36:51.436486Z",
"updated_at": "2022-09-04T14:36:51.436524Z",
"structure_string": "Sr1 Pr1 V1 O4\n1.0\n3.711047 0.003627 -5.754684\n-0.318772 3.697333 -5.754684\n-0.003324 -0.003627 6.847500\nSr Pr V O\n1 1 1 4\ndirect\n0.643519 0.643518 0.000002 Sr\n0.358728 0.358727 0.000001 Pr\n0.002538 0.002538 0.000000 V\n0.994090 0.494089 0.500002 O\n0.494090 0.994088 0.500002 O\n0.835503 0.835502 0.000002 O\n0.171539 0.171539 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.07462086961557882,
"volume": 93.80753716837668,
"volume_molar": 8.07031704538423,
"formula_full": "Sr1 Pr1 V1 O4",
"formula_reduced": "SrPrVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
}
]
}