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{
"id": "jvasp-79860",
"created_at": "2022-09-04T14:36:48.232644Z",
"updated_at": "2022-09-04T14:36:48.232654Z",
"structure_string": "Li1 Sc1 Au2\n1.0\n0.000006 3.276915 3.276918\n3.276912 0.000004 3.276921\n3.276911 3.276916 0.000004\nLi Sc Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749998 0.749999 0.750000 Sc\n0.499998 0.499999 0.499999 Au\n0.000000 -0.000001 1.000000 Au\n",
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{
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"structure_string": "Li1 Mg1 Sb1 Pd1\n1.0\n4.013378 -0.000000 2.317125\n1.337793 3.783849 2.317125\n0.000000 0.000000 4.634250\nLi Mg Sb Pd\n1 1 1 1\ndirect\n0.750000 0.750000 0.749999 Li\n0.500000 0.500000 0.499999 Mg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n",
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"formula_full": "Li1 Mg1 Sb1 Pd1",
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{
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"created_at": "2022-09-04T14:38:29.217523Z",
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"structure_string": "Cd1 Cu1 Sb1\n1.0\n4.013323 0.000000 2.317093\n1.337774 3.783797 2.317093\n-0.000000 0.000000 4.634185\nCd Cu Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.499999 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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"density": 7.025017684797753,
"density_atomic": 0.04263006011140913,
"volume": 70.37287754602782,
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"formula_full": "Cd1 Cu1 Sb1",
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{
"id": "jvasp-67793",
"created_at": "2022-09-04T14:36:11.891940Z",
"updated_at": "2022-09-04T14:36:11.891969Z",
"structure_string": "Be1 Si2 Br1\n1.0\n-2.482793 2.482793 2.854028\n2.482793 -2.482793 2.854028\n2.482793 2.482793 -2.854028\nBe Si Br\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.499999 Si\n0.750000 0.250000 0.499999 Br\n",
"nsites": 4,
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"elements": [
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"Si",
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"density_atomic": 0.05684087384458426,
"volume": 70.37189489621325,
"volume_molar": 10.594736415323046,
"formula_full": "Be1 Si2 Br1",
"formula_reduced": "BeSi2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.23164185125,
"spacegroup": 119
},
{
"id": "jvasp-131",
"created_at": "2022-09-04T14:35:44.126208Z",
"updated_at": "2022-09-04T14:35:44.126232Z",
"structure_string": "Sn1 S2\n1.0\n1.855017 -3.212985 -0.000000\n1.855017 3.212985 0.000000\n0.000000 0.000000 5.903337\nSn S\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.333334 0.666667 0.251015 S\n0.666667 0.333334 0.748985 S\n",
"nsites": 3,
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"elements": [
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"density": 4.314556357377239,
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"volume": 70.3694511761358,
"volume_molar": 14.125824672887912,
"formula_full": "Sn1 S2",
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"spacegroup": 164
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{
"id": "jvasp-117906",
"created_at": "2022-09-04T14:38:48.822701Z",
"updated_at": "2022-09-04T14:38:48.822739Z",
"structure_string": "Pb1 C1 N2\n1.0\n3.797216 0.000000 0.000000\n0.000000 3.797216 0.000000\n0.000000 0.000000 4.880111\nPb C N\n1 1 2\ndirect\n0.500001 0.500001 0.514437 Pb\n0.000000 0.000000 0.122278 C\n0.000000 0.000000 0.369786 N\n0.500001 0.500001 0.003500 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.834176954086147,
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"volume": 70.36558532347922,
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"formula_full": "Pb1 C1 N2",
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"spacegroup": 99
},
{
"id": "jvasp-38515",
"created_at": "2022-09-04T14:35:59.594191Z",
"updated_at": "2022-09-04T14:35:59.594216Z",
"structure_string": "K1 Ag1 O3\n1.0\n4.128437 -0.000000 0.000000\n0.000000 4.128437 0.000000\n-0.000000 0.000000 4.128437\nK Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 4.600956194051259,
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"volume": 70.36504746046755,
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"formula_full": "K1 Ag1 O3",
"formula_reduced": "KAgO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-113666",
"created_at": "2022-09-04T14:38:48.556496Z",
"updated_at": "2022-09-04T14:38:48.556520Z",
"structure_string": "Li2 Br1\n1.0\n3.680044 0.196544 -0.039845\n2.003323 -3.079570 -0.287546\n-0.186094 0.544827 -5.951908\nLi Br\n2 1\ndirect\n0.800074 0.560618 0.319563 Li\n0.460623 0.221132 0.780457 Li\n0.130345 0.890872 0.050002 Br\n",
"nsites": 3,
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"elements": [
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"volume": 70.36259374413605,
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"formula_full": "Li2 Br1",
"formula_reduced": "Li2Br",
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"spacegroup": 164
},
{
"id": "jvasp-74617",
"created_at": "2022-09-04T14:35:44.500586Z",
"updated_at": "2022-09-04T14:35:44.500607Z",
"structure_string": "Ca1 Hf1 Be2\n1.0\n-1.957925 1.957925 4.588545\n1.957925 -1.957925 4.588545\n1.957925 1.957925 -4.588545\nCa Hf Be\n1 1 2\ndirect\n0.500001 0.500001 0.000000 Ca\n0.749999 0.250000 0.499999 Hf\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
"nsites": 4,
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"Be"
],
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"volume": 70.36020401409625,
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"formula_full": "Ca1 Hf1 Be2",
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{
"id": "jvasp-16519",
"created_at": "2022-09-04T14:37:42.152846Z",
"updated_at": "2022-09-04T14:37:42.152878Z",
"structure_string": "Ga3 Ni2\n1.0\n2.034439 -3.523752 0.000000\n2.034439 3.523752 -0.000000\n0.000000 -0.000000 4.906810\nGa Ni\n3 2\ndirect\n0.666667 0.333333 0.639252 Ga\n0.333333 0.666667 0.360748 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.142368 Ni\n0.333333 0.666667 0.857632 Ni\n",
"nsites": 5,
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"density": 7.707743502786273,
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"volume": 70.35245310495803,
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"formula_full": "Ga3 Ni2",
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"formula_anonymous": "A2B3",
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},
{
"id": "jvasp-44686",
"created_at": "2022-09-04T14:38:13.312744Z",
"updated_at": "2022-09-04T14:38:13.312757Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n5.155457 -0.153035 0.000000\n2.118682 4.702483 -0.000000\n-3.637069 -2.274724 2.863480\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250001 0.500000 Cr\n0.517017 0.017018 0.500000 O\n0.231448 0.231448 0.000000 O\n0.982982 0.482984 0.500000 O\n0.768552 0.768553 1.000000 O\n",
"nsites": 8,
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-51269",
"created_at": "2022-09-04T14:37:05.987680Z",
"updated_at": "2022-09-04T14:37:05.987709Z",
"structure_string": "Zn1 B1 Se2\n1.0\n0.000000 3.276442 3.276442\n3.276442 0.000000 3.276442\n3.276442 3.276442 0.000000\nZn B Se\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.750000 0.750000 0.750000 Se\n",
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