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{
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{
"id": "mp-1197892",
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{
"id": "mp-1182193",
"created_at": "2022-09-04T14:41:07.626350Z",
"structure_string": "K4 Na2 Te2 O24\n1.0\n2.879260 11.630079 0.000000\n-2.879260 11.630079 0.000000\n0.000000 3.286385 8.566698\nK Na Te O\n4 2 2 24\ndirect\n0.495871 0.495871 0.258889 K\n0.504129 0.504129 0.741111 K\n0.173810 0.173810 0.454643 K\n0.826190 0.826190 0.545357 K\n0.680673 0.680673 0.116516 Na\n0.319327 0.319327 0.883484 Na\n0.929379 0.929379 0.072596 Te\n0.070621 0.070621 0.927404 Te\n0.224831 0.775169 0.000000 O\n0.775169 0.224831 0.000000 O\n0.175973 0.563810 0.170719 O\n0.436190 0.824027 0.829281 O\n0.824027 0.436190 0.829281 O\n0.563810 0.175973 0.170719 O\n0.906493 0.906493 0.902232 O\n0.093507 0.093507 0.097768 O\n0.078617 0.078617 0.719802 O\n0.921383 0.921383 0.280198 O\n0.774535 0.774535 0.897143 O\n0.225465 0.225465 0.102857 O\n0.605272 0.605272 0.451112 O\n0.394728 0.394728 0.548888 O\n0.861919 0.643405 0.282059 O\n0.356595 0.138081 0.717941 O\n0.138081 0.356595 0.717941 O\n0.643405 0.861919 0.282059 O\n0.803480 0.410226 0.367001 O\n0.589774 0.196520 0.632999 O\n0.196520 0.589774 0.632999 O\n0.410226 0.803480 0.367001 O\n0.623592 0.623592 0.926899 O\n0.376408 0.376408 0.073101 O\n",
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"formula_full": "K4 Na2 Te2 O24",
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},
{
"id": "mp-1046197",
"created_at": "2022-09-04T14:41:07.633747Z",
"structure_string": "Sr4 Cu4 Te2 O14\n1.0\n-2.572432 2.604208 13.549291\n2.572432 -2.604208 13.549291\n2.572432 2.604208 -13.549291\nSr Cu Te O\n4 4 2 14\ndirect\n0.642238 0.618511 0.983052 Sr\n0.357762 0.340814 0.976273 Sr\n0.135459 0.118511 0.976273 Sr\n0.864541 0.840814 0.983052 Sr\n0.560253 0.039005 0.479015 Cu\n0.439747 0.918762 0.478752 Cu\n0.059990 0.539005 0.478752 Cu\n0.940010 0.418762 0.479015 Cu\n0.247197 0.754919 0.502116 Te\n0.752803 0.254919 0.507722 Te\n0.874844 0.629179 0.004022 O\n0.125156 0.129179 0.754335 O\n0.326352 0.305322 0.480475 O\n0.673648 0.154123 0.978970 O\n0.324847 0.805322 0.978970 O\n0.675153 0.654123 0.480475 O\n0.824971 0.803687 0.478297 O\n0.175029 0.653327 0.978717 O\n0.825390 0.303687 0.978717 O\n0.174610 0.153327 0.478297 O\n0.160853 0.666232 0.474459 O\n0.839147 0.313606 0.505378 O\n0.691773 0.166232 0.505378 O\n0.308227 0.813606 0.474459 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Sr4 Cu4 Te2 O14",
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},
{
"id": "mp-1120746",
"created_at": "2022-09-04T14:41:07.637918Z",
"structure_string": "Te4 Mo2\n1.0\n3.459864 0.000000 0.000000\n0.000000 6.385132 0.000000\n0.000000 0.001971 36.461405\nTe Mo\n4 2\ndirect\n0.250000 0.578548 0.943129 Te\n0.750000 0.421452 0.056871 Te\n0.750000 0.070196 0.959385 Te\n0.250000 0.929804 0.040615 Te\n0.250000 0.318866 0.002599 Mo\n0.750000 0.681134 0.997401 Mo\n",
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},
{
"id": "mp-1233429",
"created_at": "2022-09-04T14:41:07.643172Z",
"structure_string": "Mg1 Ni9 O13\n1.0\n2.944636 -0.002288 0.001603\n-1.476694 4.880472 -0.770221\n0.009352 -0.032274 16.259072\nMg Ni O\n1 9 13\ndirect\n0.430804 0.871644 0.312545 Mg\n0.500989 0.998996 0.518445 Ni\n0.641581 0.285536 0.040785 Ni\n0.346173 0.692751 0.952568 Ni\n0.743679 0.484873 0.435411 Ni\n0.250914 0.498410 0.603849 Ni\n0.918532 0.840086 0.117950 Ni\n0.059203 0.117329 0.879174 Ni\n0.119892 0.243577 0.236612 Ni\n0.002827 0.000145 0.678928 Ni\n0.994544 0.989976 0.992023 O\n0.903914 0.817101 0.237298 O\n0.120809 0.238720 0.777594 O\n0.289528 0.581705 0.065315 O\n0.694417 0.389188 0.925644 O\n0.577810 0.159580 0.149343 O\n0.433613 0.865402 0.852351 O\n0.642910 0.288943 0.317371 O\n0.391581 0.775341 0.705886 O\n0.369905 0.736124 0.417401 O\n0.613248 0.226207 0.630376 O\n0.133881 0.264432 0.488332 O\n0.881746 0.758934 0.568965 O\n",
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{
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"created_at": "2022-09-04T14:40:58.580709Z",
"structure_string": "La2 Zn6\n1.0\n3.313848 -5.739753 0.000000\n3.313848 5.739753 0.000000\n0.000000 0.000000 4.463609\nLa Zn\n2 6\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.857184 0.714367 0.750000 Zn\n0.285633 0.142816 0.750000 Zn\n0.857184 0.142816 0.750000 Zn\n0.142816 0.285633 0.250000 Zn\n0.714367 0.857184 0.250000 Zn\n0.142816 0.857184 0.250000 Zn\n",
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{
"id": "mp-1219671",
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"structure_string": "Pu1 U1 N2\n1.0\n3.429740 0.000000 0.000000\n0.000000 3.429740 0.000000\n0.000000 0.000000 4.895565\nPu U N\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Pu\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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{
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{
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{
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{
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"id": "mp-1218726",
"created_at": "2022-09-04T14:40:58.460917Z",
"structure_string": "Sr2 Nd1 Cu3 Pb2 O8\n1.0\n3.872960 0.000000 0.000000\n0.026159 3.894206 0.000000\n0.078298 0.206754 16.047420\nSr Nd Cu Pb O\n2 1 3 2 8\ndirect\n0.000798 0.005191 0.776789 Sr\n0.999202 0.994809 0.223211 Sr\n0.000000 0.000000 0.000000 Nd\n0.500312 0.500797 0.890308 Cu\n0.499688 0.499203 0.109692 Cu\n0.000000 0.000000 0.500000 Cu\n0.502036 0.493804 0.610855 Pb\n0.497964 0.506196 0.389145 Pb\n0.504052 0.502441 0.747069 O\n0.495948 0.497559 0.252931 O\n0.000067 0.500995 0.902843 O\n0.500480 0.999758 0.902571 O\n0.999933 0.499005 0.097157 O\n0.499520 0.000242 0.097429 O\n0.031376 0.091331 0.613694 O\n0.968624 0.908669 0.386306 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Nd-O-Pb-Sr",
"density": 7.221215761980032,
"density_atomic": 0.0661078191243264,
"volume": 242.028858491148,
"volume_molar": 9.10957408634884,
"formula_full": "Sr2 Nd1 Cu3 Pb2 O8",
"formula_reduced": "Sr2NdCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -100.11236693,
"energy_per_atom": -6.257022933125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.61636693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.148000Z",
"spacegroup": 2
}
]
}