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{
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{
"id": "mp-1195853",
"created_at": "2022-09-04T14:47:18.697114Z",
"structure_string": "La8 Ir28\n1.0\n2.699292 -4.675312 0.000000\n2.699292 4.675312 0.000000\n0.000000 0.000000 26.563353\nLa Ir\n8 28\ndirect\n0.333333 0.666667 0.471078 La\n0.666667 0.333333 0.528922 La\n0.666667 0.333333 0.971078 La\n0.333333 0.666667 0.028922 La\n0.333333 0.666667 0.325508 La\n0.666667 0.333333 0.674492 La\n0.666667 0.333333 0.825508 La\n0.333333 0.666667 0.174492 La\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.832194 0.167806 0.250000 Ir\n0.832194 0.664388 0.250000 Ir\n0.335612 0.167806 0.250000 Ir\n0.167806 0.832194 0.750000 Ir\n0.167806 0.335612 0.750000 Ir\n0.664388 0.832194 0.750000 Ir\n0.834336 0.165664 0.412934 Ir\n0.834336 0.668673 0.412934 Ir\n0.331327 0.165664 0.412934 Ir\n0.165664 0.834336 0.587066 Ir\n0.165664 0.331327 0.587066 Ir\n0.668673 0.834336 0.587066 Ir\n0.165664 0.834336 0.912934 Ir\n0.165664 0.331327 0.912934 Ir\n0.668673 0.834336 0.912934 Ir\n0.834336 0.165664 0.087066 Ir\n0.834336 0.668673 0.087066 Ir\n0.331327 0.165664 0.087066 Ir\n0.000000 0.000000 0.331814 Ir\n0.000000 0.000000 0.668186 Ir\n0.000000 0.000000 0.831814 Ir\n0.000000 0.000000 0.168186 Ir\n0.333333 0.666667 0.666624 Ir\n0.666667 0.333333 0.333376 Ir\n0.666667 0.333333 0.166624 Ir\n0.333333 0.666667 0.833376 Ir\n",
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{
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"structure_string": "Nd2 Co2 As2 O2\n1.0\n4.065666 0.000000 0.000000\n0.000000 4.065666 0.000000\n0.000000 0.000000 8.066284\nNd Co As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.854767 Nd\n0.500000 0.000000 0.145233 Nd\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.364000 As\n0.500000 0.000000 0.636000 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "K2 Rb1 Mn2 F7\n1.0\n-2.141774 2.141774 10.997647\n2.141774 -2.141774 10.997647\n2.141774 2.141774 -10.997647\nK Rb Mn F\n2 1 2 7\ndirect\n0.313795 0.313795 0.000000 K\n0.686205 0.686205 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.900830 0.900830 0.000000 Mn\n0.099170 0.099170 0.000000 Mn\n0.401273 0.901273 0.500000 F\n0.901273 0.401273 0.500000 F\n0.195343 0.195343 0.000000 F\n0.804657 0.804657 0.000000 F\n0.000000 0.000000 0.000000 F\n0.098727 0.598727 0.500000 F\n0.598727 0.098727 0.500000 F\n",
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{
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{
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{
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{
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"structure_string": "C2 Br2 N2\n1.0\n5.477869 0.000000 0.000000\n0.000000 5.477869 0.000000\n0.000000 0.000000 5.656647\nC Br N\n2 2 2\ndirect\n0.000000 0.500000 0.424561 C\n0.500000 0.000000 0.575439 C\n0.000000 0.500000 0.742975 Br\n0.500000 0.000000 0.257025 Br\n0.000000 0.500000 0.218205 N\n0.500000 0.000000 0.781795 N\n",
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{
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"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.355037 0.000000 0.000000\n-1.401934 6.282478 0.000000\n-2.035098 -1.481168 8.029026\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.624133 0.315272 0.770545 Al\n0.375867 0.684728 0.229455 Al\n0.177772 0.472806 0.814477 As\n0.822228 0.527194 0.185523 As\n0.508118 0.757173 0.663080 As\n0.491882 0.242827 0.336920 As\n0.336467 0.290886 0.812784 O\n0.468730 0.254273 0.533999 O\n0.580761 0.012316 0.772017 O\n0.326431 0.379041 0.222373 O\n0.091198 0.677817 0.271360 O\n0.908802 0.322183 0.728640 O\n0.419239 0.987684 0.227983 O\n0.663533 0.709114 0.187216 O\n0.531270 0.745727 0.466001 O\n0.778064 0.360304 0.340088 O\n0.673569 0.620959 0.777628 O\n0.221936 0.639696 0.659912 O\n0.226018 0.646696 0.993957 O\n0.773982 0.353304 0.006043 O\n",
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"nelements": 4,
"elements": [
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"As",
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],
"chemical_system": "Al-As-O-Rb",
"density": 3.8776933809897347,
"density_atomic": 0.068629487645388,
"volume": 320.56191521748065,
"volume_molar": 8.774858980612974,
"formula_full": "Rb2 Al2 As4 O14",
"formula_reduced": "RbAlAs2O7",
"formula_anonymous": "ABC2D7",
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"energy_per_atom": -6.641009571818182,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.48421058,
"band_gap": 3.0281,
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"total_magnetization": 7.65e-05,
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"updated_at": "2021-11-28T01:38:05.490000Z",
"spacegroup": 2
},
{
"id": "mp-504781",
"created_at": "2022-09-04T14:47:20.019227Z",
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"elements": [
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],
"chemical_system": "I-Np",
"density": 6.325760545111363,
"density_atomic": 0.024668151808379644,
"volume": 324.3047984357888,
"volume_molar": 24.412614316546854,
"formula_full": "Np2 I6",
"formula_reduced": "NpI3",
"formula_anonymous": "AB3",
"energy": -44.74419276,
"energy_per_atom": -5.593024095,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -42.47019276,
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"updated_at": "2021-11-28T01:38:06.646000Z",
"spacegroup": 63
},
{
"id": "mp-1078483",
"created_at": "2022-09-04T14:47:40.933748Z",
"structure_string": "Ca4 Ge2 Pt4\n1.0\n2.837119 4.863074 0.000000\n-2.837119 4.863074 0.000000\n0.000000 1.685536 7.823416\nCa Ge Pt\n4 2 4\ndirect\n0.781977 0.522087 0.846500 Ca\n0.477913 0.218023 0.653500 Ca\n0.218023 0.477913 0.153500 Ca\n0.522087 0.781977 0.346500 Ca\n0.125518 0.874482 0.750000 Ge\n0.874482 0.125518 0.250000 Ge\n0.004650 0.739104 0.500504 Pt\n0.260896 0.995350 0.999496 Pt\n0.995350 0.260896 0.499496 Pt\n0.739104 0.004650 0.000504 Pt\n",
"nsites": 10,
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"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Ca-Ge-Pt",
"density": 8.352861470430168,
"density_atomic": 0.046321770449877335,
"volume": 215.88121315053235,
"volume_molar": 13.000670530320688,
"formula_full": "Ca4 Ge2 Pt4",
"formula_reduced": "Ca2GePt2",
"formula_anonymous": "AB2C2",
"energy": -51.04390885,
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"updated_at": "2021-11-28T01:38:21.372000Z",
"spacegroup": 15
}
]
}