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{
"id": "jvasp-32273",
"created_at": "2022-09-04T14:38:01.641195Z",
"updated_at": "2022-09-04T14:38:01.641210Z",
"structure_string": "Bi2 Cl2 F16\n1.0\n5.085801 -0.084131 -0.421873\n-0.316959 5.709180 -0.104930\n-0.123874 0.034153 10.508914\nBi Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 -0.000000 0.500000 Bi\n0.570834 0.603236 0.248426 Cl\n0.429166 0.396764 0.751574 Cl\n0.188225 0.325905 0.570256 F\n0.811775 0.674095 0.429743 F\n0.118130 0.218813 0.851085 F\n0.881870 0.781187 0.148915 F\n0.642191 0.951568 0.894986 F\n0.357809 0.048432 0.105014 F\n0.818687 0.170812 0.351535 F\n0.644648 0.531961 0.669013 F\n0.355353 0.468039 0.330987 F\n0.601019 0.448166 0.888579 F\n0.398981 0.551834 0.111420 F\n0.300563 0.947727 0.390457 F\n0.699437 0.052273 0.609542 F\n0.181313 0.829187 0.648464 F\n0.888281 0.288174 0.090872 F\n0.111719 0.711826 0.909128 F\n",
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{
"id": "jvasp-40998",
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"updated_at": "2022-09-04T14:37:34.017994Z",
"structure_string": "Li1 Mg1 Tl2\n1.0\n0.000000 3.589020 3.589020\n3.589020 -0.000000 3.589020\n3.589020 3.589020 -0.000000\nLi Mg Tl\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Mg\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500001 0.500001 Tl\n",
"nsites": 4,
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],
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"formula_full": "Li1 Mg1 Tl2",
"formula_reduced": "LiMgTl2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-36956",
"created_at": "2022-09-04T14:38:01.656536Z",
"updated_at": "2022-09-04T14:38:01.656557Z",
"structure_string": "In2 Sn2 Cl6\n1.0\n-7.024037 -0.000039 3.949242\n-4.622267 6.600626 0.000024\n-6.440260 0.408792 -3.233481\nIn Sn Cl\n2 2 6\ndirect\n0.892817 0.892816 0.321552 In\n0.107184 0.107185 0.678449 In\n0.649961 0.649960 0.050120 Sn\n0.350039 0.350040 0.949881 Sn\n0.503587 0.734354 0.744184 Cl\n0.017874 0.503588 0.744184 Cl\n0.734354 0.017875 0.744183 Cl\n0.496413 0.265646 0.255818 Cl\n0.265645 0.982125 0.255817 Cl\n0.982124 0.496413 0.255819 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Sn",
"Cl"
],
"chemical_system": "Cl-In-Sn",
"density": 3.6373471061501363,
"density_atomic": 0.03222338052615215,
"volume": 310.33367190894535,
"volume_molar": 18.68873054803327,
"formula_full": "In2 Sn2 Cl6",
"formula_reduced": "InSnCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-41362",
"created_at": "2022-09-04T14:37:42.636333Z",
"updated_at": "2022-09-04T14:37:42.636352Z",
"structure_string": "Ca2 Cd1 Pb1\n1.0\n0.000000 3.842989 3.842989\n3.842989 -0.000000 3.842989\n3.842989 3.842989 0.000000\nCa Cd Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Ca-Cd-Pb",
"density": 5.848151554374499,
"density_atomic": 0.03523891852846958,
"volume": 113.51086148595603,
"volume_molar": 17.08945964143225,
"formula_full": "Ca2 Cd1 Pb1",
"formula_reduced": "Ca2CdPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-8199",
"created_at": "2022-09-04T14:38:01.781630Z",
"updated_at": "2022-09-04T14:38:01.781654Z",
"structure_string": "Yb1 Cd2 Sb2\n1.0\n2.343431 -4.058942 -0.000000\n2.343431 4.058942 -0.000000\n0.000000 0.000000 7.542904\nYb Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.631873 Cd\n0.333333 0.666667 0.368126 Cd\n0.666667 0.333333 0.230793 Sb\n0.333333 0.666667 0.769207 Sb\n",
"nsites": 5,
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"elements": [
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"Cd",
"Sb"
],
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"density": 7.422193505474962,
"density_atomic": 0.03484467451017846,
"volume": 143.49395051859224,
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"formula_full": "Yb1 Cd2 Sb2",
"formula_reduced": "Yb(CdSb)2",
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"spacegroup": 164
},
{
"id": "jvasp-39897",
"created_at": "2022-09-04T14:37:42.627859Z",
"updated_at": "2022-09-04T14:37:42.627879Z",
"structure_string": "Tm1 Mg1 Hg2\n1.0\n0.000000 3.539332 3.539332\n3.539332 -0.000000 3.539332\n3.539332 3.539332 0.000000\nTm Mg Hg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Tm\n0.250001 0.250001 0.250001 Mg\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
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"density": 11.131354910455249,
"density_atomic": 0.045109299979349204,
"volume": 88.67351082440159,
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"formula_full": "Tm1 Mg1 Hg2",
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},
{
"id": "jvasp-40286",
"created_at": "2022-09-04T14:37:42.597731Z",
"updated_at": "2022-09-04T14:37:42.597754Z",
"structure_string": "Pr1 Cd1 Hg2\n1.0\n0.000000 3.677682 3.677682\n3.677682 -0.000000 3.677682\n3.677682 3.677682 0.000000\nPr Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250001 0.250001 0.250001 Cd\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"Cd",
"Hg"
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"density_atomic": 0.0402075372691355,
"volume": 99.4838349144681,
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"formula_full": "Pr1 Cd1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-39647",
"created_at": "2022-09-04T14:37:42.451401Z",
"updated_at": "2022-09-04T14:37:42.451421Z",
"structure_string": "Yb2 Ag1 Ge1\n1.0\n0.000001 3.558848 3.558849\n3.558845 -0.000000 3.558850\n3.558842 3.558846 0.000003\nYb Ag Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.499998 0.499999 Yb\n0.250000 0.249999 0.250000 Ag\n0.750001 0.749998 0.750000 Ge\n",
"nsites": 4,
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"elements": [
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"Ag",
"Ge"
],
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"density": 9.699796849016321,
"density_atomic": 0.04437132620014442,
"volume": 90.14830843588761,
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"formula_full": "Yb2 Ag1 Ge1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-38087",
"created_at": "2022-09-04T14:38:01.704446Z",
"updated_at": "2022-09-04T14:38:01.704474Z",
"structure_string": "Rb2 Tl1 In1 Cl6\n1.0\n-0.000000 5.497073 5.497073\n5.497073 -0.000000 5.497073\n5.497073 5.497073 0.000000\nRb Tl In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.230254 0.769746 0.769746 Cl\n0.230254 0.769746 0.230254 Cl\n0.769746 0.230254 0.769746 Cl\n0.769746 0.769746 0.230254 Cl\n0.230254 0.230254 0.769746 Cl\n0.769746 0.230254 0.230254 Cl\n",
"nsites": 10,
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"elements": [
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"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb-Tl",
"density": 3.5130980063719637,
"density_atomic": 0.030100623479125677,
"volume": 332.21903217170393,
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"formula_full": "Rb2 Tl1 In1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-39877",
"created_at": "2022-09-04T14:37:42.565937Z",
"updated_at": "2022-09-04T14:37:42.565972Z",
"structure_string": "Ac1 Tl1 Ag2\n1.0\n0.000000 3.736916 3.736916\n3.736916 0.000000 3.736916\n3.736916 3.736916 0.000000\nAc Tl Ag\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ac\n0.750001 0.750001 0.750001 Tl\n0.000000 0.000000 0.000000 Ag\n0.500001 0.500001 0.500001 Ag\n",
"nsites": 4,
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},
{
"id": "jvasp-57079",
"created_at": "2022-09-04T14:37:42.565155Z",
"updated_at": "2022-09-04T14:37:42.565188Z",
"structure_string": "Rb2 Na1 Cr1 F6\n1.0\n5.154460 0.000000 2.975929\n1.718153 4.859673 2.975929\n0.000000 0.000000 5.951859\nRb Na Cr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Cr\n0.229594 0.770405 0.770406 F\n0.229594 0.770405 0.229596 F\n0.770405 0.229595 0.770406 F\n0.229595 0.229595 0.770405 F\n0.770405 0.229595 0.229595 F\n0.770405 0.770405 0.229596 F\n",
"nsites": 10,
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"density_atomic": 0.0670744538049752,
"volume": 149.08805711748124,
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"formula_full": "Rb2 Na1 Cr1 F6",
"formula_reduced": "Rb2NaCrF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-41783",
"created_at": "2022-09-04T14:37:34.014542Z",
"updated_at": "2022-09-04T14:37:34.014563Z",
"structure_string": "Ca2 Cd1 Sn1\n1.0\n-0.000000 3.810032 3.810032\n3.810032 -0.000000 3.810032\n3.810032 3.810032 0.000000\nCa Cd Sn\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.249999 0.249999 0.249999 Cd\n0.749999 0.749999 0.749999 Sn\n",
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"formula_full": "Ca2 Cd1 Sn1",
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}
]
}