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{
"id": "mp-27760",
"created_at": "2022-09-04T14:39:10.667332Z",
"structure_string": "Pr2 Si4\n1.0\n-2.114961 2.114961 7.081787\n2.114961 -2.114961 7.081787\n2.114961 2.114961 -7.081787\nPr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.166184 0.666184 0.500000 Si\n0.583816 0.583816 0.000000 Si\n0.333816 0.833816 0.500000 Si\n0.416184 0.416184 0.000000 Si\n",
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{
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"formula_full": "Sr2 Mg1 Ir1 O6",
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"spacegroup": 225
},
{
"id": "mp-1406186",
"created_at": "2022-09-04T14:46:09.395242Z",
"structure_string": "Al2 Ni4 O8\n1.0\n-2.558575 2.558575 4.838746\n2.558575 -2.558575 4.838746\n2.558575 2.558575 -4.838746\nAl Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.125000 0.750000 Ni\n0.375000 0.625000 0.250000 Ni\n0.875000 0.625000 0.250000 Ni\n0.375000 0.625000 0.750000 Ni\n0.149169 0.651118 0.872842 O\n0.778276 0.276327 0.127158 O\n0.600831 0.598882 0.627158 O\n0.971724 0.973673 0.372842 O\n0.401118 0.028276 0.001948 O\n0.026327 0.399169 0.998052 O\n0.723673 0.850831 0.501948 O\n0.348882 0.221724 0.498052 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Al-Ni-O",
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"volume": 126.70364848185038,
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"formula_full": "Al2 Ni4 O8",
"formula_reduced": "Al(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -91.42917098,
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"updated_at": "2021-11-28T01:37:24.903000Z",
"spacegroup": 88
},
{
"id": "mp-1147740",
"created_at": "2022-09-04T14:44:16.923584Z",
"structure_string": "Pt3 Cl3 F1\n1.0\n5.022568 0.000000 0.000000\n0.000000 5.022568 0.000000\n0.000000 0.000000 5.022568\nPt Cl F\n3 3 1\ndirect\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 F\n",
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"density": 9.313278101697302,
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"volume": 126.70025121357241,
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"formula_full": "Pt3 Cl3 F1",
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"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:36:31.541000Z",
"spacegroup": 221
},
{
"id": "mp-1218374",
"created_at": "2022-09-04T14:44:00.354475Z",
"structure_string": "Sr3 Mg1 O4\n1.0\n3.506967 0.000000 0.000000\n0.000000 5.075761 0.000000\n0.000000 0.000000 7.117691\nSr Mg O\n3 1 4\ndirect\n0.500000 0.500000 0.238859 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.761141 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.781966 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.218034 O\n",
"nsites": 8,
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"volume": 126.69864603214664,
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"formula_full": "Sr3 Mg1 O4",
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"formula_anonymous": "AB3C4",
"energy": -49.6810016,
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"updated_at": "2021-11-28T01:36:09.982000Z",
"spacegroup": 47
},
{
"id": "mp-1097052",
"created_at": "2022-09-04T14:41:26.690617Z",
"structure_string": "La2 Fe2 O5\n1.0\n4.074243 0.000000 0.000000\n-0.037276 4.130780 0.000000\n-0.535015 -0.137820 7.527811\nLa Fe O\n2 2 5\ndirect\n0.000885 0.995062 0.003234 La\n0.868447 0.009043 0.500438 La\n0.472043 0.492717 0.763730 Fe\n0.505433 0.504886 0.230294 Fe\n0.501819 0.996565 0.775023 O\n0.536574 0.003455 0.213423 O\n0.599290 0.505483 0.501490 O\n0.006495 0.486663 0.812295 O\n0.009003 0.506136 0.200074 O\n",
"nsites": 9,
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"Fe",
"O"
],
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"density_atomic": 0.07103866788784047,
"volume": 126.6915648560537,
"volume_molar": 8.477271518531385,
"formula_full": "La2 Fe2 O5",
"formula_reduced": "La2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -75.47734487,
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"spacegroup": 1
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{
"id": "mp-1110634",
"created_at": "2022-09-04T14:42:40.223592Z",
"structure_string": "Na2 Li1 Ru1 F6\n1.0\n0.000000 3.986270 3.986270\n3.986270 0.000000 3.986270\n3.986270 3.986270 0.000000\nNa Li Ru F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.251799 0.251799 0.748201 F\n0.251799 0.748201 0.748201 F\n0.748201 0.748201 0.251799 F\n0.251799 0.748201 0.251799 F\n0.748201 0.251799 0.748201 F\n0.748201 0.251799 0.251799 F\n",
"nsites": 10,
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"elements": [
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"formula_full": "Na2 Li1 Ru1 F6",
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{
"id": "mp-1183834",
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"structure_string": "Ce1 Ho3\n1.0\n5.022379 0.000000 0.000000\n0.000000 5.022379 0.000000\n0.000000 0.000000 5.022379\nCe Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
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"elements": [
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"Ho"
],
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"density": 8.322057996161982,
"density_atomic": 0.031574140994195574,
"volume": 126.68594850245773,
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"formula_full": "Ce1 Ho3",
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{
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"structure_string": "Tb3 Er1\n1.0\n-2.507896 2.507896 5.035395\n2.507896 -2.507896 5.035395\n2.507896 2.507896 -5.035395\nTb Er\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Er\n",
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{
"id": "mp-1183489",
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"structure_string": "Ca3 Sn1\n1.0\n5.022229 0.000000 0.000000\n0.000000 5.022229 0.000000\n0.000000 0.000000 5.022229\nCa Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1219862",
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"structure_string": "Pr2 Ge3\n1.0\n0.000000 -4.232716 0.000000\n-4.137050 0.000000 0.000000\n-2.068525 -2.116358 -7.233974\nPr Ge\n2 3\ndirect\n0.871219 0.621219 0.757561 Pr\n0.119731 0.369731 0.260538 Pr\n0.715633 0.965633 0.068733 Ge\n0.439248 0.189248 0.621504 Ge\n0.544168 0.794168 0.411663 Ge\n",
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"spacegroup": 44
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{
"id": "mp-1206881",
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"structure_string": "Li2 Ta2 S4\n1.0\n1.680597 -2.910880 0.000000\n1.680597 2.910880 0.000000\n0.000000 0.000000 12.946871\nLi Ta S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.127947 S\n0.666667 0.333333 0.872053 S\n0.666667 0.333333 0.627947 S\n0.333333 0.666667 0.372053 S\n",
"nsites": 8,
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"volume": 126.67260522247344,
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"formula_full": "Li2 Ta2 S4",
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"updated_at": "2021-11-28T01:37:19.091000Z",
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}
]
}