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{
"id": "mp-1222455",
"created_at": "2022-09-04T14:44:10.203690Z",
"structure_string": "Li3 Mn1 P2\n1.0\n3.958022 0.000000 0.000000\n0.000000 3.958022 0.000000\n0.000000 0.000000 5.626218\nLi Mn P\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.289112 P\n0.500000 0.000000 0.710888 P\n",
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"formula_full": "Li3 Mn1 P2",
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{
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{
"id": "mp-643273",
"created_at": "2022-09-04T14:44:03.701289Z",
"structure_string": "Na1 H2 Pd3\n1.0\n2.856953 -4.340735 0.000000\n2.856953 4.340735 0.000000\n0.000000 0.000000 2.850202\nNa H Pd\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Na\n0.214207 0.785793 0.000000 H\n0.785793 0.214207 0.000000 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"elements": [
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"density": 8.086689785887728,
"density_atomic": 0.08487489406814087,
"volume": 70.69228263404919,
"volume_molar": 7.095314611132463,
"formula_full": "Na1 H2 Pd3",
"formula_reduced": "NaH2Pd3",
"formula_anonymous": "AB2C3",
"energy": -24.71894036,
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"spacegroup": 65
},
{
"id": "mp-1014261",
"created_at": "2022-09-04T14:44:11.883743Z",
"structure_string": "Ir2 O4\n1.0\n-1.962624 1.962624 4.890292\n1.962624 -1.962624 4.890292\n1.962624 1.962624 -4.890292\nIr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n0.959604 0.459604 0.500000 O\n0.209604 0.209604 0.000000 O\n0.540396 0.040396 0.500000 O\n0.790396 0.790396 0.000000 O\n",
"nsites": 6,
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"elements": [
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"O"
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"density": 9.882715940690662,
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"volume": 75.34752541373811,
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"formula_full": "Ir2 O4",
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"formula_anonymous": "AB2",
"energy": -43.4546869,
"energy_per_atom": -7.242447816666666,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:32.516000Z",
"spacegroup": 141
},
{
"id": "mp-540284",
"created_at": "2022-09-04T14:44:11.974824Z",
"structure_string": "Cu1 P1 O4\n1.0\n-2.710501 2.710501 2.625048\n2.710501 -2.710501 2.625048\n2.710501 2.710501 -2.625048\nCu P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 P\n0.393283 0.948484 0.164352 O\n0.771069 0.606717 0.555201 O\n0.784132 0.228931 0.835648 O\n0.051516 0.215868 0.444799 O\n",
"nsites": 6,
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"O"
],
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"density": 3.4121612742798355,
"density_atomic": 0.07777765881557605,
"volume": 77.14297513411933,
"volume_molar": 7.742764248380774,
"formula_full": "Cu1 P1 O4",
"formula_reduced": "CuPO4",
"formula_anonymous": "ABC4",
"energy": -40.33415053,
"energy_per_atom": -6.722358421666667,
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"updated_at": "2021-11-28T01:36:31.117000Z",
"spacegroup": 82
},
{
"id": "mp-1039397",
"created_at": "2022-09-04T14:44:14.169855Z",
"structure_string": "Ca4 Mg2\n1.0\n1.890630 6.992668 0.000000\n-1.890630 6.992668 0.000000\n0.000000 2.293111 8.009525\nCa Mg\n4 2\ndirect\n0.309408 0.309408 0.143950 Ca\n0.025759 0.025759 0.242586 Ca\n0.974241 0.974241 0.757414 Ca\n0.690592 0.690592 0.856050 Ca\n0.656275 0.656275 0.466115 Mg\n0.343725 0.343725 0.533885 Mg\n",
"nsites": 6,
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"Mg"
],
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"density": 1.638125086198238,
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"volume": 211.780617850951,
"volume_molar": 21.25621151563659,
"formula_full": "Ca4 Mg2",
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"energy": -11.33024238,
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"updated_at": "2021-11-28T01:36:31.507000Z",
"spacegroup": 12
},
{
"id": "mp-21399",
"created_at": "2022-09-04T14:44:04.498665Z",
"structure_string": "Ce2 Mn2 Ge2\n1.0\n4.058000 0.000000 0.000000\n0.000000 4.058000 0.000000\n0.000000 0.000000 7.226864\nCe Mn Ge\n2 2 2\ndirect\n0.750000 0.750000 0.329397 Ce\n0.250000 0.250000 0.670603 Ce\n0.750000 0.250000 0.000000 Mn\n0.250000 0.750000 0.000000 Mn\n0.750000 0.750000 0.797055 Ge\n0.250000 0.250000 0.202945 Ge\n",
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"density": 7.47039964523723,
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"volume": 119.007400066496,
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"formula_full": "Ce2 Mn2 Ge2",
"formula_reduced": "CeMnGe",
"formula_anonymous": "ABC",
"energy": -41.96015822,
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"updated_at": "2021-11-28T01:36:27.467000Z",
"spacegroup": 129
},
{
"id": "mp-1077595",
"created_at": "2022-09-04T14:44:04.690608Z",
"structure_string": "C2 N4\n1.0\n1.240151 -3.221199 0.000000\n1.240151 3.221199 0.000000\n0.000000 0.000000 4.579590\nC N\n2 4\ndirect\n0.113098 0.886902 0.279807 C\n0.886902 0.113098 0.779807 C\n0.075024 0.924976 0.952538 N\n0.924976 0.075024 0.452538 N\n0.261953 0.738047 0.820505 N\n0.738047 0.261953 0.320505 N\n",
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"volume": 36.58884644121677,
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"formula_full": "C2 N4",
"formula_reduced": "CN2",
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"spacegroup": 36
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{
"id": "mp-227",
"created_at": "2022-09-04T14:44:14.193243Z",
"structure_string": "Sm1 Cu5\n1.0\n2.539926 -4.399281 0.000000\n2.539926 4.399281 0.000000\n0.000000 0.000000 4.092718\nSm Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"volume": 91.46281925920334,
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"formula_full": "Sm1 Cu5",
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"spacegroup": 191
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{
"id": "mp-30332",
"created_at": "2022-09-04T14:44:10.704302Z",
"structure_string": "Ba2 Ag2 Bi2\n1.0\n2.916488 -5.051505 0.000000\n2.916488 5.051505 0.000000\n0.000000 0.000000 7.040773\nBa Ag Bi\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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{
"id": "mp-1219997",
"created_at": "2022-09-04T14:44:05.433663Z",
"structure_string": "Pr1 Fe1 Ni4\n1.0\n2.511967 -4.350854 0.000000\n2.511967 4.350854 0.000000\n0.000000 0.000000 3.956551\nPr Fe Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.332811 0.166406 0.500000 Ni\n0.833594 0.166406 0.500000 Ni\n0.833594 0.667189 0.500000 Ni\n",
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"spacegroup": 187
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{
"id": "mp-755060",
"created_at": "2022-09-04T14:44:05.363076Z",
"structure_string": "Cs4 O2\n1.0\n4.291764 0.000000 0.000000\n0.000000 6.977332 0.000000\n0.000000 0.000000 7.339875\nCs O\n4 2\ndirect\n0.500000 0.221630 0.857679 Cs\n0.000000 0.278370 0.357679 Cs\n0.000000 0.721630 0.642321 Cs\n0.500000 0.778370 0.142321 Cs\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"volume": 219.79301410258958,
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"energy": -20.18094402,
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"updated_at": "2021-11-28T01:36:31.565000Z",
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}
]
}