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{
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{
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{
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{
"id": "mp-1105062",
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{
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"structure_string": "Sr2 Cu1 W1 O6\n1.0\n-2.727943 2.727943 4.362519\n2.727943 -2.727943 4.362519\n2.727943 2.727943 -4.362519\nSr Cu W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 W\n0.300544 0.193435 0.493978 O\n0.699456 0.806565 0.506022 O\n0.193435 0.699456 0.892891 O\n0.806565 0.300544 0.107109 O\n0.224842 0.224842 0.000000 O\n0.775158 0.775158 0.000000 O\n",
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"formula_full": "Sr2 Cu1 W1 O6",
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{
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"structure_string": "Zr1 Sc1 Fe4\n1.0\n0.000000 3.511246 3.511246\n3.511246 0.000000 3.511246\n3.511246 3.511246 0.000000\nZr Sc Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sc\n0.624610 0.624610 0.126171 Fe\n0.624610 0.126171 0.624610 Fe\n0.126171 0.624610 0.624610 Fe\n0.624610 0.624610 0.624610 Fe\n",
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{
"id": "mp-1026648",
"created_at": "2022-09-04T14:39:10.306949Z",
"structure_string": "Mg14 Sn1 Bi1\n1.0\n6.413099 -0.172375 0.000000\n-3.355830 5.812468 0.000000\n0.000000 0.000000 10.355617\nMg Sn Bi\n14 1 1\ndirect\n0.168666 0.334333 0.625000 Mg\n0.168725 0.834362 0.625000 Mg\n0.668105 0.333852 0.125000 Mg\n0.667247 0.333605 0.625000 Mg\n0.668105 0.834252 0.125000 Mg\n0.667247 0.833641 0.625000 Mg\n0.333768 0.169176 0.377651 Mg\n0.333768 0.169176 0.872349 Mg\n0.333768 0.664593 0.377651 Mg\n0.333768 0.664593 0.872349 Mg\n0.833080 0.166541 0.375376 Mg\n0.833080 0.166541 0.874624 Mg\n0.830453 0.665227 0.378172 Mg\n0.830453 0.665227 0.871828 Mg\n0.165269 0.332634 0.125000 Sn\n0.164496 0.832248 0.125000 Bi\n",
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{
"id": "mp-775445",
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"structure_string": "Fe10 O16 F4\n1.0\n4.652051 0.000000 0.000000\n0.163633 7.603274 0.000000\n0.246074 3.328649 9.191193\nFe O F\n10 16 4\ndirect\n0.506482 0.698384 0.895489 Fe\n0.490979 0.897196 0.311211 Fe\n0.531446 0.106313 0.708179 Fe\n0.464294 0.307238 0.092662 Fe\n0.472852 0.492056 0.491668 Fe\n0.008419 0.395979 0.805306 Fe\n0.002782 0.794567 0.603720 Fe\n0.993827 0.197853 0.397846 Fe\n0.003475 0.615719 0.199365 Fe\n0.021442 0.994793 0.995574 Fe\n0.187828 0.234530 0.976107 O\n0.174801 0.435976 0.370335 O\n0.187821 0.632326 0.776402 O\n0.197646 0.853554 0.173001 O\n0.325919 0.935967 0.872549 O\n0.305481 0.335723 0.677986 O\n0.302161 0.548845 0.072556 O\n0.301111 0.141049 0.278606 O\n0.298497 0.730323 0.485529 O\n0.704815 0.861882 0.721923 O\n0.695060 0.259729 0.523207 O\n0.686213 0.659348 0.325345 O\n0.691462 0.461521 0.919319 O\n0.811891 0.960196 0.427996 O\n0.823709 0.160822 0.830197 O\n0.815596 0.771079 0.022404 O\n0.206221 0.038543 0.581064 F\n0.695346 0.066951 0.124584 F\n0.801009 0.550525 0.624957 F\n0.791417 0.361012 0.214917 F\n",
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"formula_full": "Fe10 O16 F4",
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{
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"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Mo16 O20\n1.0\n-3.090537 3.090537 12.723098\n3.090537 -3.090537 12.723098\n3.090537 3.090537 -12.723098\nMo O\n16 20\ndirect\n0.498924 0.754197 0.744726 Mo\n0.999386 0.239628 0.240242 Mo\n0.504197 0.748924 0.244726 Mo\n0.504197 0.259471 0.755274 Mo\n0.989628 0.249386 0.740242 Mo\n0.009471 0.754197 0.255274 Mo\n0.509145 0.249386 0.259758 Mo\n0.999386 0.759145 0.759758 Mo\n0.653313 0.923182 0.730130 Mo\n0.673182 0.443052 0.769870 Mo\n0.673182 0.903313 0.230130 Mo\n0.193052 0.923182 0.269870 Mo\n0.829622 0.080911 0.251289 Mo\n0.830911 0.079622 0.751289 Mo\n0.829622 0.578334 0.748711 Mo\n0.328334 0.079622 0.248711 Mo\n0.602279 0.839442 0.762838 O\n0.589442 0.852279 0.262838 O\n0.078027 0.305206 0.227179 O\n0.914981 0.133643 0.218662 O\n0.589442 0.326604 0.737162 O\n0.432884 0.671665 0.761219 O\n0.883643 0.164981 0.718662 O\n0.055206 0.328027 0.727179 O\n0.076604 0.839442 0.237162 O\n0.244111 0.500727 0.743384 O\n0.757343 0.500727 0.256616 O\n0.600847 0.328027 0.272821 O\n0.910445 0.671665 0.238781 O\n0.914981 0.696319 0.781338 O\n0.078027 0.850847 0.772821 O\n0.421665 0.160445 0.738781 O\n0.421665 0.682884 0.261219 O\n0.250727 0.007343 0.756616 O\n0.250727 0.494111 0.243384 O\n0.446319 0.164981 0.281338 O\n",
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{
"id": "mp-1027854",
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"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.364392 -0.000000 0.000000\n-3.182196 5.511725 0.000000\n0.000000 0.000000 10.133289\nMg Zr Ga\n14 1 1\ndirect\n0.171709 0.835854 0.125000 Mg\n0.164928 0.832464 0.625000 Mg\n0.664146 0.328291 0.125000 Mg\n0.667536 0.335072 0.625000 Mg\n0.664146 0.835854 0.125000 Mg\n0.667536 0.832464 0.625000 Mg\n0.329071 0.170929 0.375849 Mg\n0.329071 0.170929 0.874151 Mg\n0.329071 0.658142 0.375849 Mg\n0.329071 0.658142 0.874151 Mg\n0.841858 0.170929 0.375849 Mg\n0.841858 0.170929 0.874151 Mg\n0.833333 0.666667 0.369768 Mg\n0.833333 0.666667 0.880232 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ga\n",
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"formula_anonymous": "ABC14",
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"energy_per_atom": -2.129282268125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.06851629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.564000Z",
"spacegroup": 187
},
{
"id": "mp-1094668",
"created_at": "2022-09-04T14:39:19.508594Z",
"structure_string": "Mg1 Sb1\n1.0\n3.431622 0.000000 0.000000\n0.000000 3.431622 0.000000\n0.000000 0.000000 4.172849\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.935869902193267,
"density_atomic": 0.0407003776870947,
"volume": 49.13959313537675,
"volume_molar": 14.796277337518426,
"formula_full": "Mg1 Sb1",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -6.18935897,
"energy_per_atom": -3.094679485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.99735897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.695000Z",
"spacegroup": 123
}
]
}