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{
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{
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{
"id": "mp-756428",
"created_at": "2022-09-04T14:43:09.970538Z",
"structure_string": "La1 Th4 O10\n1.0\n-4.463232 4.463232 2.822019\n4.463232 -4.463232 2.822019\n4.463232 4.463232 -2.822019\nLa Th O\n1 4 10\ndirect\n0.500000 0.500000 0.000000 La\n0.899506 0.700510 0.600016 Th\n0.100494 0.299490 0.399984 Th\n0.700510 0.100494 0.801004 Th\n0.299490 0.899506 0.198996 Th\n0.039839 0.142776 0.693608 O\n0.550831 0.653769 0.693608 O\n0.857224 0.550831 0.897063 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.449169 0.346231 0.306392 O\n0.960161 0.857224 0.306392 O\n0.346231 0.039839 0.897063 O\n0.142776 0.449169 0.102937 O\n0.653769 0.960161 0.102937 O\n",
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{
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"structure_string": "Co6 O2 F10\n1.0\n4.692518 0.000000 0.000000\n-0.036420 5.699050 0.000000\n-0.045577 -0.201012 7.838643\nCo O F\n6 2 10\ndirect\n0.490955 0.513834 0.001356 Co\n0.465837 0.824463 0.329575 Co\n0.509336 0.168799 0.670084 Co\n0.018053 0.677645 0.650082 Co\n0.014618 0.348845 0.332135 Co\n0.018135 0.979335 0.013528 Co\n0.206132 0.638673 0.425272 O\n0.294172 0.794710 0.110748 O\n0.195645 0.971229 0.772230 F\n0.195129 0.288528 0.097470 F\n0.306555 0.467442 0.769735 F\n0.299391 0.134446 0.438949 F\n0.681110 0.863432 0.555743 F\n0.698048 0.529165 0.227784 F\n0.706423 0.197074 0.908350 F\n0.782973 0.024342 0.237068 F\n0.805283 0.707127 0.893039 F\n0.812204 0.370915 0.566853 F\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 3.964774 -3.964773\n0.000006 4.185451 4.185450\n7.940844 0.000006 0.000005\nLi Fe Si O\n4 4 4 16\ndirect\n0.750001 0.749995 0.250000 Li\n0.250001 0.250001 0.749999 Li\n0.250001 0.749995 0.250000 Li\n0.750000 0.250002 0.750000 Li\n0.499990 0.000024 0.000006 Fe\n0.999979 0.000002 0.499997 Fe\n0.000018 0.499993 0.500000 Fe\n0.500001 0.500012 0.999998 Fe\n0.999999 0.250002 0.133392 Si\n0.500001 0.749997 0.633392 Si\n0.999999 0.749997 0.866608 Si\n0.500000 0.250002 0.366608 Si\n0.000001 0.482209 0.248974 O\n0.500000 0.982208 0.748973 O\n0.000001 0.017788 0.248972 O\n0.500001 0.517787 0.748974 O\n0.000001 0.982209 0.751028 O\n0.500002 0.482209 0.251027 O\n0.000002 0.517787 0.751025 O\n0.500001 0.017788 0.251030 O\n0.742920 0.749991 0.506238 O\n0.242919 0.250007 0.006238 O\n0.257080 0.749991 0.506237 O\n0.757080 0.250007 0.006238 O\n0.742920 0.250006 0.493762 O\n0.242922 0.749992 0.993761 O\n0.257081 0.250005 0.493762 O\n0.757080 0.749993 0.993761 O\n",
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{
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"structure_string": "Li4 Cu2 Sn2 O8\n1.0\n-2.949648 3.023964 4.646437\n2.949648 -3.023964 4.646437\n2.949648 3.023964 -4.646437\nLi Cu Sn O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.730026 0.724357 0.494332 O\n0.751148 0.726201 0.024947 O\n0.730026 0.235694 0.005668 O\n0.201253 0.726201 0.475053 O\n0.798747 0.273799 0.524947 O\n0.269974 0.764306 0.994332 O\n0.248852 0.273799 0.975053 O\n0.269974 0.275643 0.505668 O\n",
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{
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"structure_string": "Li2 Ti1 Te3 O12\n1.0\n8.445114 0.000000 0.000000\n0.000000 5.016608 0.000000\n0.000000 0.069444 5.216242\nLi Ti Te O\n2 1 3 12\ndirect\n0.696504 0.000000 0.500000 Li\n0.816730 0.500000 0.500000 Li\n0.906675 0.000000 0.000000 Ti\n0.589026 0.500000 0.000000 Te\n0.079854 0.000000 0.500000 Te\n0.389659 0.500000 0.500000 Te\n0.741262 0.259469 0.861497 O\n0.418868 0.296429 0.818364 O\n0.066667 0.195564 0.809079 O\n0.569041 0.707096 0.671725 O\n0.908530 0.797863 0.672277 O\n0.243019 0.752103 0.641770 O\n0.243019 0.247897 0.358230 O\n0.908530 0.202137 0.327723 O\n0.569041 0.292904 0.328275 O\n0.066667 0.804436 0.190921 O\n0.418868 0.703571 0.181636 O\n0.741262 0.740531 0.138503 O\n",
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{
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{
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"structure_string": "Li4 Fe2 Ni4 O12\n1.0\n2.554681 -4.205911 0.000000\n2.554681 4.205911 0.000000\n0.000000 0.000000 9.924065\nLi Fe Ni O\n4 2 4 12\ndirect\n0.632743 0.132743 0.750000 Li\n0.867257 0.367257 0.250000 Li\n0.132743 0.632743 0.750000 Li\n0.367257 0.867257 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.835137 0.164863 0.500000 Ni\n0.664863 0.335137 0.000000 Ni\n0.335137 0.664863 0.000000 Ni\n0.164863 0.835137 0.500000 Ni\n0.690516 0.032864 0.107595 O\n0.309484 0.967136 0.892405 O\n0.532864 0.190516 0.392405 O\n0.809484 0.467136 0.607595 O\n0.174479 0.174479 0.595580 O\n0.325521 0.325521 0.095580 O\n0.674479 0.674479 0.904420 O\n0.967136 0.309484 0.892405 O\n0.825521 0.825521 0.404420 O\n0.190516 0.532864 0.392405 O\n0.467136 0.809484 0.607595 O\n0.032864 0.690516 0.107595 O\n",
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{
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"structure_string": "Sr3 Nb4 O13\n1.0\n-1.994582 1.994582 18.359422\n1.994582 -1.994582 18.359422\n1.994582 1.994582 -18.359422\nSr Nb O\n3 4 13\ndirect\n0.369814 0.369814 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.630186 0.630186 0.000000 Sr\n0.058528 0.058528 0.000000 Nb\n0.188209 0.188209 0.000000 Nb\n0.811791 0.811791 0.000000 Nb\n0.941472 0.941472 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.109763 0.109763 0.000000 O\n0.552923 0.052923 0.500000 O\n0.235243 0.235243 0.000000 O\n0.671700 0.171700 0.500000 O\n0.947077 0.447077 0.500000 O\n0.828300 0.328300 0.500000 O\n0.764757 0.764757 0.000000 O\n0.890237 0.890237 0.000000 O\n0.171700 0.671700 0.500000 O\n0.328300 0.828300 0.500000 O\n0.447077 0.947077 0.500000 O\n0.052923 0.552923 0.500000 O\n",
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"id": "mp-756436",
"created_at": "2022-09-04T14:39:25.908362Z",
"structure_string": "Fe2 O2\n1.0\n1.241680 2.632010 0.909007\n0.071601 5.297857 -0.108088\n-0.773235 -0.142973 6.129185\nFe O\n2 2\ndirect\n0.508375 0.993569 0.499173 Fe\n0.509599 0.492656 0.999184 Fe\n0.004143 0.578337 0.754874 O\n0.014227 0.407623 0.243496 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.538628232586221,
"density_atomic": 0.0928517708978593,
"volume": 43.079415301622646,
"volume_molar": 6.485757570121736,
"formula_full": "Fe2 O2",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -32.29952884,
"energy_per_atom": -8.07488221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.41352884,
"band_gap": 0.9475000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.474000Z",
"spacegroup": 12
},
{
"id": "mp-756437",
"created_at": "2022-09-04T14:45:24.918766Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.472421 0.000000 0.000000\n0.000000 8.654648 0.000000\n0.000000 0.687977 14.066171\nSr La Br\n2 2 10\ndirect\n0.750000 0.077697 0.857684 Sr\n0.250000 0.922303 0.142316 Sr\n0.250000 0.423301 0.652274 La\n0.750000 0.576699 0.347726 La\n0.250000 0.080604 0.679853 Br\n0.750000 0.142685 0.072842 Br\n0.750000 0.323766 0.518148 Br\n0.250000 0.346902 0.860698 Br\n0.250000 0.375966 0.291211 Br\n0.750000 0.624034 0.708789 Br\n0.750000 0.653098 0.139302 Br\n0.250000 0.676234 0.481852 Br\n0.250000 0.857315 0.927158 Br\n0.750000 0.919396 0.320147 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 3.818712745354126,
"density_atomic": 0.02571343256861687,
"volume": 544.4625085600954,
"volume_molar": 23.420213322082855,
"formula_full": "Sr2 La2 Br10",
"formula_reduced": "SrLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.42554305999999,
"energy_per_atom": -4.530395932857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.08554306,
"band_gap": 2.8542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.836000Z",
"spacegroup": 11
}
]
}