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{
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{
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{
"id": "mp-1048318",
"created_at": "2022-09-04T14:48:29.064862Z",
"structure_string": "Ca4 Fe2 W2 O12\n1.0\n2.801216 2.797437 4.023553\n0.004478 5.615654 0.031349\n-8.407284 -2.698593 4.000249\nCa Fe W O\n4 2 2 12\ndirect\n0.408799 0.393836 0.135768 Ca\n0.910606 0.894900 0.636914 Ca\n0.654538 0.640145 0.884518 Ca\n0.157708 0.139622 0.384955 Ca\n0.254976 0.239249 0.750762 Fe\n0.756458 0.737692 0.251233 Fe\n0.996991 0.981838 0.999325 W\n0.498355 0.482146 0.498470 W\n0.892177 0.307284 0.570541 O\n0.390787 0.804327 0.070630 O\n0.525466 0.680762 0.372656 O\n0.023347 0.180022 0.874549 O\n0.415206 0.790617 0.660314 O\n0.914657 0.285479 0.161076 O\n0.096062 0.629498 0.427856 O\n0.595511 0.126102 0.927073 O\n0.545784 0.172073 0.333181 O\n0.046233 0.667205 0.833650 O\n0.460172 0.256632 0.607776 O\n0.956897 0.755532 0.109107 O\n",
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{
"id": "mp-1100361",
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"structure_string": "Ca16 Sn12 S40\n1.0\n6.802709 0.000000 0.000000\n0.000000 7.171714 0.000000\n0.000000 0.000000 33.028855\nCa Sn S\n16 12 40\ndirect\n0.973902 0.588750 0.570240 Ca\n0.473902 0.911250 0.429760 Ca\n0.026098 0.088750 0.929760 Ca\n0.526098 0.411250 0.070240 Ca\n0.026098 0.411250 0.429760 Ca\n0.526098 0.088750 0.570240 Ca\n0.973902 0.911250 0.070240 Ca\n0.473902 0.588750 0.929760 Ca\n0.511894 0.916838 0.704797 Ca\n0.011894 0.583162 0.295203 Ca\n0.488106 0.416838 0.795203 Ca\n0.988106 0.083162 0.204797 Ca\n0.488106 0.083162 0.295203 Ca\n0.988106 0.416838 0.704797 Ca\n0.511894 0.583162 0.204797 Ca\n0.011894 0.916838 0.795203 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.996337 0.000362 0.645739 Sn\n0.496337 0.499638 0.354261 Sn\n0.003663 0.500362 0.854261 Sn\n0.503663 0.999638 0.145739 Sn\n0.003663 0.999638 0.354261 Sn\n0.503663 0.500362 0.645739 Sn\n0.996337 0.499638 0.145739 Sn\n0.496337 0.000362 0.854261 Sn\n0.130845 0.951429 0.572686 S\n0.630845 0.548571 0.427314 S\n0.869155 0.451429 0.927314 S\n0.369155 0.048571 0.072686 S\n0.869155 0.048571 0.427314 S\n0.369155 0.451429 0.572686 S\n0.130845 0.548571 0.072686 S\n0.630845 0.951429 0.927314 S\n0.892554 0.044136 0.718038 S\n0.392554 0.455864 0.281962 S\n0.107446 0.544136 0.781962 S\n0.607446 0.955864 0.218038 S\n0.107446 0.955864 0.281962 S\n0.607446 0.544136 0.718038 S\n0.892554 0.455864 0.218038 S\n0.392554 0.044136 0.781962 S\n0.816292 0.314638 0.624638 S\n0.316292 0.185362 0.375362 S\n0.183708 0.814638 0.875362 S\n0.683708 0.685362 0.124638 S\n0.183708 0.685362 0.375362 S\n0.683708 0.814638 0.624638 S\n0.816292 0.185362 0.124638 S\n0.316292 0.314638 0.875362 S\n0.191278 0.701945 0.663856 S\n0.691278 0.798055 0.336144 S\n0.808722 0.201945 0.836144 S\n0.308722 0.298055 0.163856 S\n0.808722 0.298055 0.336144 S\n0.308722 0.201945 0.663856 S\n0.191278 0.798055 0.163856 S\n0.691278 0.701945 0.836144 S\n0.316278 0.189187 0.483029 S\n0.816278 0.310813 0.516971 S\n0.683722 0.689187 0.016971 S\n0.183722 0.810813 0.983029 S\n0.683722 0.810813 0.516971 S\n0.183722 0.689187 0.483029 S\n0.316278 0.310813 0.983029 S\n0.816278 0.189187 0.016971 S\n",
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"volume": 1611.3815026071923,
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"formula_full": "Ca16 Sn12 S40",
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{
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"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
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"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.966300 0.000000 0.000000\n0.000000 5.966300 0.000000\n0.000000 0.000000 5.562470\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.025583 Cu\n0.706806 0.293194 0.121038 H\n0.293194 0.706806 0.121038 H\n0.706806 0.706806 0.121038 H\n0.293194 0.293194 0.121038 H\n0.500000 0.000000 0.730018 Pb\n0.000000 0.500000 0.730018 Pb\n0.000000 0.000000 0.490230 Cl\n0.500000 0.500000 0.418511 Cl\n0.766383 0.233617 0.968322 O\n0.233617 0.766383 0.968322 O\n0.766383 0.766383 0.968322 O\n0.233617 0.233617 0.968322 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Pb",
"density": 5.173362246521188,
"density_atomic": 0.06565465093696925,
"volume": 198.00577437355432,
"volume_molar": 9.172451112079576,
"formula_full": "Cu1 H4 Pb2 Cl2 O4",
"formula_reduced": "CuH4Pb2(ClO2)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -65.83120698,
"energy_per_atom": -5.063938998461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.85520698,
"band_gap": 0.1759999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.623000Z",
"spacegroup": 99
},
{
"id": "mp-1104770",
"created_at": "2022-09-04T14:48:29.087295Z",
"structure_string": "Ho3 Ga8 Rh3\n1.0\n-2.098125 4.952054 6.124262\n2.098125 -4.952054 6.124262\n2.098125 4.952054 -6.124262\nHo Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172262 0.172262 0.000000 Ho\n0.827738 0.827738 0.000000 Ho\n0.661102 0.375040 0.286062 Ga\n0.338898 0.624960 0.713938 Ga\n0.088978 0.375040 0.713938 Ga\n0.911022 0.624960 0.286062 Ga\n0.536546 0.164910 0.371636 Ga\n0.463454 0.835090 0.628364 Ga\n0.793274 0.164910 0.628364 Ga\n0.206726 0.835090 0.371636 Ga\n0.000000 0.500000 0.500000 Rh\n0.214690 0.000000 0.214690 Rh\n0.785310 0.000000 0.785310 Rh\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Rh"
],
"chemical_system": "Ga-Ho-Rh",
"density": 8.881160810787273,
"density_atomic": 0.05500441525324434,
"volume": 254.52502195583713,
"volume_molar": 10.94846792257244,
"formula_full": "Ho3 Ga8 Rh3",
"formula_reduced": "Ho3Ga8Rh3",
"formula_anonymous": "A3B3C8",
"energy": -69.89257768,
"energy_per_atom": -4.992326977142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.89257768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.751000Z",
"spacegroup": 71
}
]
}