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{
"id": "mp-18240",
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{
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{
"id": "mp-15845",
"created_at": "2022-09-04T14:48:29.342151Z",
"structure_string": "Sr2 Li8 N4\n1.0\n-1.914856 1.914856 13.532012\n1.914856 -1.914856 13.532012\n1.914856 1.914856 -13.532012\nSr Li N\n2 8 4\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.853722 0.353722 0.500000 Li\n0.103722 0.103722 0.000000 Li\n0.177829 0.677829 0.500000 Li\n0.427829 0.427829 0.000000 Li\n0.572171 0.572171 0.000000 Li\n0.896278 0.896278 0.000000 Li\n0.646278 0.146278 0.500000 Li\n0.322171 0.822171 0.500000 Li\n0.818029 0.818029 0.000000 N\n0.568029 0.068029 0.500000 N\n0.931971 0.431971 0.500000 N\n0.181971 0.181971 0.000000 N\n",
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"formula_full": "Sr2 Li8 N4",
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{
"id": "mp-31368",
"created_at": "2022-09-04T14:39:43.922242Z",
"structure_string": "K2 Cl2 O4\n1.0\n3.100020 -3.305739 0.000000\n3.100020 3.305739 0.000000\n0.000000 0.000000 7.566479\nK Cl O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.465354 0.534646 0.250000 Cl\n0.534646 0.465354 0.750000 Cl\n0.534901 0.882506 0.250000 O\n0.465099 0.117494 0.750000 O\n0.117494 0.465099 0.250000 O\n0.882506 0.534901 0.750000 O\n",
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"spacegroup": 63
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{
"id": "mp-1190295",
"created_at": "2022-09-04T14:45:07.358631Z",
"structure_string": "Cs2 Pr4 Ag6 Te10\n1.0\n2.380512 -8.247659 0.000000\n2.380512 8.247659 0.000000\n0.000000 0.000000 19.053213\nCs Pr Ag Te\n2 4 6 10\ndirect\n0.560091 0.439909 0.250000 Cs\n0.439909 0.560091 0.750000 Cs\n0.691141 0.308859 0.906904 Pr\n0.308859 0.691141 0.093096 Pr\n0.691141 0.308859 0.593096 Pr\n0.308859 0.691141 0.406904 Pr\n0.841536 0.158464 0.250000 Ag\n0.158464 0.841536 0.750000 Ag\n0.084952 0.915048 0.469375 Ag\n0.915048 0.084952 0.530625 Ag\n0.084952 0.915048 0.030625 Ag\n0.915048 0.084952 0.969375 Ag\n0.061356 0.938644 0.880783 Te\n0.938644 0.061356 0.119217 Te\n0.061356 0.938644 0.619217 Te\n0.938644 0.061356 0.380783 Te\n0.675533 0.324467 0.427078 Te\n0.324467 0.675533 0.572922 Te\n0.675533 0.324467 0.072922 Te\n0.324467 0.675533 0.927078 Te\n0.246384 0.753616 0.250000 Te\n0.753616 0.246384 0.750000 Te\n",
"nsites": 22,
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"elements": [
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"volume": 748.1682773783937,
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"formula_full": "Cs2 Pr4 Ag6 Te10",
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{
"id": "mp-621932",
"created_at": "2022-09-04T14:40:17.880881Z",
"structure_string": "K2 Zr12 I28\n1.0\n7.349380 -8.383263 0.000000\n7.349380 8.383263 0.000000\n0.000000 0.000000 13.456944\nK Zr I\n2 12 28\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.948859 0.195956 0.625374 Zr\n0.304044 0.551141 0.125374 Zr\n0.551141 0.304044 0.125374 Zr\n0.804044 0.051141 0.374626 Zr\n0.341029 0.341029 0.882506 Zr\n0.158971 0.158971 0.382506 Zr\n0.195956 0.948859 0.625374 Zr\n0.841029 0.841029 0.617494 Zr\n0.448859 0.695956 0.874626 Zr\n0.695956 0.448859 0.874626 Zr\n0.658971 0.658971 0.117494 Zr\n0.051141 0.804044 0.374626 Zr\n0.117302 0.364739 0.508473 I\n0.749975 0.250025 0.000000 I\n0.750025 0.249975 0.500000 I\n0.535013 0.287088 0.749117 I\n0.403441 0.903441 0.750000 I\n0.841713 0.841713 0.236959 I\n0.364739 0.117302 0.508473 I\n0.382698 0.135261 0.008473 I\n0.341713 0.341713 0.263041 I\n0.903441 0.403441 0.750000 I\n0.250025 0.749975 0.000000 I\n0.212912 0.964987 0.249117 I\n0.658287 0.658287 0.736959 I\n0.635261 0.882698 0.491527 I\n0.464987 0.712912 0.250883 I\n0.158287 0.158287 0.763041 I\n0.712912 0.464987 0.250883 I\n0.135261 0.382698 0.008473 I\n0.249975 0.750025 0.500000 I\n0.787088 0.035013 0.750883 I\n0.964987 0.212912 0.249117 I\n0.096559 0.596559 0.250000 I\n0.035013 0.787088 0.750883 I\n0.882698 0.635261 0.491527 I\n0.287088 0.535013 0.749117 I\n0.617302 0.864739 0.991527 I\n0.596559 0.096559 0.250000 I\n0.864739 0.617302 0.991527 I\n",
"nsites": 42,
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"formula_full": "K2 Zr12 I28",
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{
"id": "mp-1182473",
"created_at": "2022-09-04T14:43:51.417914Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n4.815622 0.000000 0.000000\n0.000000 4.815622 0.000000\n0.000000 0.000000 24.704358\nBi Te I O\n4 4 4 12\ndirect\n0.250000 0.250000 0.307834 Bi\n0.750000 0.750000 0.015577 Bi\n0.750000 0.750000 0.692166 Bi\n0.250000 0.250000 0.984423 Bi\n0.250000 0.250000 0.780399 Te\n0.750000 0.750000 0.427339 Te\n0.250000 0.250000 0.572661 Te\n0.750000 0.750000 0.219601 Te\n0.250000 0.250000 0.430345 I\n0.250000 0.250000 0.105257 I\n0.750000 0.750000 0.569655 I\n0.750000 0.750000 0.894743 I\n0.750000 0.750000 0.291994 O\n0.250000 0.750000 0.705409 O\n0.250000 0.750000 0.294591 O\n0.750000 0.250000 0.763520 O\n0.250000 0.750000 0.763520 O\n0.250000 0.250000 0.708006 O\n0.750000 0.250000 0.705409 O\n0.750000 0.250000 0.294591 O\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.236480 O\n0.250000 0.750000 0.000000 O\n0.750000 0.250000 0.236480 O\n",
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{
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"created_at": "2022-09-04T14:39:35.256280Z",
"structure_string": "Na4 Pd2 S4\n1.0\n1.794774 -5.223613 0.000000\n1.794774 5.223613 0.000000\n0.000000 0.000000 10.980503\nNa Pd S\n4 2 4\ndirect\n0.569955 0.430045 0.876430 Na\n0.430045 0.569955 0.376430 Na\n0.172055 0.827945 0.588091 Na\n0.827945 0.172055 0.088091 Na\n0.866398 0.133602 0.751112 Pd\n0.133602 0.866398 0.251112 Pd\n0.451850 0.548150 0.634366 S\n0.548150 0.451850 0.134366 S\n0.282659 0.717341 0.870001 S\n0.717341 0.282659 0.370001 S\n",
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{
"id": "mp-730638",
"created_at": "2022-09-04T14:47:26.593637Z",
"structure_string": "Na8 Fe4 Sn4 P12 O48\n1.0\n8.845515 0.000000 0.000000\n-4.416926 -7.819452 0.000000\n0.009056 4.985764 -14.479667\nNa Fe Sn P O\n8 4 4 12 48\ndirect\n0.238993 0.996897 0.749693 Na\n0.311407 0.126841 0.561738 Na\n0.245603 0.486739 0.875510 Na\n0.507903 0.992004 0.506277 Na\n0.750149 0.001627 0.249146 Na\n0.300965 0.871866 0.183399 Na\n0.811458 0.125642 0.056569 Na\n0.754606 0.500177 0.375423 Na\n0.019145 0.699108 0.676234 Fe\n0.730167 0.289938 0.580104 Fe\n0.521115 0.697781 0.172508 Fe\n0.221108 0.301167 0.072104 Fe\n0.790439 0.721479 0.928133 Sn\n0.468168 0.291140 0.821117 Sn\n0.284140 0.711845 0.429235 Sn\n0.964586 0.286414 0.322076 Sn\n0.023178 0.213620 0.770316 P\n0.584125 0.496585 0.624639 P\n0.519096 0.790263 0.978857 P\n0.977502 0.204469 0.522691 P\n0.918175 0.506247 0.873729 P\n0.518514 0.209231 0.269563 P\n0.481258 0.793860 0.728840 P\n0.083670 0.498519 0.124769 P\n0.018851 0.788053 0.481016 P\n0.482151 0.211259 0.021135 P\n0.417997 0.500360 0.374879 P\n0.979270 0.793825 0.229091 P\n0.459417 0.593571 0.742417 O\n0.424253 0.208977 0.936751 O\n0.944111 0.025653 0.859136 O\n0.735062 0.358974 0.861969 O\n0.903660 0.209754 0.687318 O\n0.200076 0.196960 0.779699 O\n0.481132 0.662803 0.541161 O\n0.485098 0.335946 0.708380 O\n0.447644 0.979102 0.888043 O\n0.134533 0.404105 0.507516 O\n0.810034 0.203402 0.529512 O\n0.903659 0.643094 0.889813 O\n0.587790 0.364428 0.602750 O\n0.965936 0.594685 0.243933 O\n0.688174 0.801595 0.969592 O\n0.369737 0.588481 0.994107 O\n0.049796 0.017146 0.609762 O\n0.921455 0.207869 0.436301 O\n0.015523 0.656031 0.790929 O\n0.444251 0.022084 0.362005 O\n0.232816 0.360111 0.360289 O\n0.026250 0.351302 0.959734 O\n0.397593 0.196877 0.189440 O\n0.300408 0.803830 0.718284 O\n0.696979 0.193106 0.280179 O\n0.592947 0.790540 0.814472 O\n0.981421 0.658114 0.042041 O\n0.766923 0.627849 0.644157 O\n0.555998 0.987294 0.637958 O\n0.985438 0.334850 0.209795 O\n0.071545 0.803805 0.560468 O\n0.947941 0.977060 0.388161 O\n0.640002 0.407476 0.006528 O\n0.318304 0.204302 0.033479 O\n0.051534 0.416486 0.756020 O\n0.402128 0.641830 0.388789 O\n0.094334 0.362282 0.107066 O\n0.193560 0.806755 0.470250 O\n0.872273 0.587286 0.493745 O\n0.548256 0.016465 0.110953 O\n0.511694 0.659368 0.289622 O\n0.522976 0.342689 0.458731 O\n0.797710 0.801412 0.218312 O\n0.088901 0.787573 0.316059 O\n0.266414 0.629294 0.147052 O\n0.061717 0.986037 0.141912 O\n0.570816 0.803085 0.059963 O\n0.548238 0.411705 0.256454 O\n",
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{
"id": "mp-1191817",
"created_at": "2022-09-04T14:42:23.819446Z",
"structure_string": "Li4 In4 Si2 Se12\n1.0\n3.767190 6.434925 0.000000\n-3.767190 6.434925 0.000000\n0.000000 4.306118 12.057959\nLi In Si Se\n4 4 2 12\ndirect\n0.979100 0.602038 0.157815 Li\n0.602038 0.979100 0.657815 Li\n0.399619 0.599823 0.499946 Li\n0.599823 0.399619 0.999946 Li\n0.073429 0.885456 0.811029 In\n0.885456 0.073429 0.311029 In\n0.090173 0.223443 0.507871 In\n0.223443 0.090173 0.007871 In\n0.994670 0.455997 0.752449 Si\n0.455997 0.994670 0.252449 Si\n0.228197 0.740027 0.994874 Se\n0.740027 0.228197 0.494874 Se\n0.871967 0.335700 0.121089 Se\n0.335700 0.871967 0.621089 Se\n0.790431 0.285125 0.803373 Se\n0.285125 0.790431 0.303373 Se\n0.313982 0.277431 0.802764 Se\n0.277431 0.313982 0.302764 Se\n0.793265 0.749739 0.831827 Se\n0.749739 0.793265 0.331827 Se\n0.038410 0.562738 0.564265 Se\n0.562738 0.038410 0.064265 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"In",
"Si",
"Se"
],
"chemical_system": "In-Li-Se-Si",
"density": 4.2343075835552195,
"density_atomic": 0.03763204923225892,
"volume": 584.6080787208679,
"volume_molar": 16.002691543137395,
"formula_full": "Li4 In4 Si2 Se12",
"formula_reduced": "Li2In2SiSe6",
"formula_anonymous": "AB2C2D6",
"energy": -93.59812797,
"energy_per_atom": -4.254460362272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.93412797,
"band_gap": 1.8159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.149000Z",
"spacegroup": 9
},
{
"id": "mp-1078879",
"created_at": "2022-09-04T14:39:10.019563Z",
"structure_string": "Li2 Pr2 Sn4\n1.0\n2.246813 -9.673015 0.000000\n2.246813 9.673015 0.000000\n0.000000 0.000000 4.575159\nLi Pr Sn\n2 2 4\ndirect\n0.674118 0.325882 0.750000 Li\n0.325882 0.674118 0.250000 Li\n0.894359 0.105641 0.750000 Pr\n0.105641 0.894359 0.250000 Pr\n0.543317 0.456683 0.750000 Sn\n0.456683 0.543317 0.250000 Sn\n0.250642 0.749358 0.750000 Sn\n0.749358 0.250642 0.250000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Pr",
"Sn"
],
"chemical_system": "Li-Pr-Sn",
"density": 6.433951572154837,
"density_atomic": 0.040227682188965615,
"volume": 198.86803227739495,
"volume_molar": 14.970141037983698,
"formula_full": "Li2 Pr2 Sn4",
"formula_reduced": "LiPrSn2",
"formula_anonymous": "ABC2",
"energy": -34.03561429,
"energy_per_atom": -4.25445178625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.03561429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.537000Z",
"spacegroup": 63
},
{
"id": "mp-976229",
"created_at": "2022-09-04T14:40:06.839243Z",
"structure_string": "K1 Ag1 O3\n1.0\n4.192631 0.000000 0.000000\n0.000000 4.192631 0.000000\n0.000000 0.000000 4.192631\nK Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Ag",
"O"
],
"chemical_system": "Ag-K-O",
"density": 4.392837719467964,
"density_atomic": 0.06784378682811687,
"volume": 73.698716327076,
"volume_molar": 8.876480871059238,
"formula_full": "K1 Ag1 O3",
"formula_reduced": "KAgO3",
"formula_anonymous": "ABC3",
"energy": -21.27196173,
"energy_per_atom": -4.254392346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.21096173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6557594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.013000Z",
"spacegroup": 221
}
]
}