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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cd",
"P"
],
"chemical_system": "Ba-Cd-P",
"density": 5.350860454795707,
"density_atomic": 0.037990920737932254,
"volume": 131.6103927696525,
"volume_molar": 15.851526214754674,
"formula_full": "Ba1 Cd2 P2",
"formula_reduced": "Ba(CdP)2",
"formula_anonymous": "AB2C2",
"energy": -17.49590772,
"energy_per_atom": -3.4991815440000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.49590772,
"band_gap": 0.6835999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.451000Z",
"spacegroup": 164
},
{
"id": "mp-554081",
"created_at": "2022-09-04T14:39:29.549165Z",
"structure_string": "Ca8 P4 Cl4 O16\n1.0\n6.252665 0.000000 0.000000\n0.000000 7.051990 0.000000\n0.000000 0.000000 10.911562\nCa P Cl O\n8 4 4 16\ndirect\n0.366632 0.750000 0.500000 Ca\n0.129594 0.028230 0.750000 Ca\n0.633368 0.250000 0.500000 Ca\n0.129594 0.471770 0.250000 Ca\n0.633368 0.250000 0.000000 Ca\n0.870406 0.528230 0.750000 Ca\n0.366632 0.750000 0.000000 Ca\n0.870406 0.971770 0.250000 Ca\n0.862447 0.750000 0.000000 P\n0.137553 0.250000 0.500000 P\n0.137553 0.250000 0.000000 P\n0.862447 0.750000 0.500000 P\n0.519073 0.217124 0.250000 Cl\n0.519073 0.282876 0.750000 Cl\n0.480927 0.717124 0.250000 Cl\n0.480927 0.782876 0.750000 Cl\n0.989997 0.228124 0.114915 O\n0.284164 0.423639 0.476668 O\n0.010003 0.728124 0.385085 O\n0.715836 0.923639 0.476668 O\n0.010003 0.771876 0.614915 O\n0.715836 0.576361 0.523332 O\n0.989997 0.228124 0.385085 O\n0.989997 0.271876 0.885085 O\n0.715836 0.923639 0.023332 O\n0.989997 0.271876 0.614915 O\n0.715836 0.576361 0.976668 O\n0.284164 0.423639 0.023332 O\n0.010003 0.728124 0.114915 O\n0.010003 0.771876 0.885085 O\n0.284164 0.076361 0.523332 O\n0.284164 0.076361 0.976668 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-P",
"density": 2.907121501294802,
"density_atomic": 0.06650988620969281,
"volume": 481.1314801999539,
"volume_molar": 9.054504680722735,
"formula_full": "Ca8 P4 Cl4 O16",
"formula_reduced": "Ca2PClO4",
"formula_anonymous": "ABC2D4",
"energy": -228.58930644,
"energy_per_atom": -7.14341582625,
"energy_above_hull": null,
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"total_magnetization": 0.000807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.818000Z",
"spacegroup": 57
}
]
}