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{
"id": "mp-1211907",
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"structure_string": "Mg10 Cr2 Si8 O36\n1.0\n5.333645 0.000000 0.000000\n-2.647664 4.670994 0.000000\n-0.169142 -0.263317 29.478535\nMg Cr Si O\n10 2 8 36\ndirect\n0.991841 0.382030 0.468322 Mg\n0.650807 0.035507 0.716738 Mg\n0.002910 0.682145 0.716518 Mg\n0.997488 0.365796 0.965298 Mg\n0.649804 0.338713 0.216915 Mg\n0.325422 0.357098 0.716407 Mg\n0.333756 0.031367 0.468193 Mg\n0.002458 0.043193 0.216697 Mg\n0.651601 0.711860 0.965025 Mg\n0.325934 0.690961 0.216797 Mg\n0.259613 0.973780 0.970701 Cr\n0.602445 0.637195 0.464131 Cr\n0.660601 0.027045 0.311309 Si\n0.328173 0.023208 0.622009 Si\n0.994973 0.358998 0.622005 Si\n0.992561 0.354059 0.122374 Si\n0.659241 0.357148 0.811142 Si\n0.326412 0.692480 0.810963 Si\n0.326982 0.361679 0.311292 Si\n0.326269 0.019396 0.122245 Si\n0.626733 0.054397 0.938623 O\n0.176548 0.685441 0.104164 O\n0.655207 0.353057 0.755203 O\n0.682145 0.022008 0.496328 O\n0.996973 0.354974 0.178161 O\n0.980662 0.011106 0.745619 O\n0.994848 0.183031 0.330399 O\n0.960924 0.725912 0.495271 O\n0.675698 0.690030 0.187948 O\n0.321643 0.687290 0.755094 O\n0.658230 0.204912 0.103339 O\n0.314042 0.733999 0.001138 O\n0.672533 0.706151 0.687685 O\n0.332025 0.027769 0.677828 O\n0.505317 0.025319 0.829279 O\n0.332975 0.024144 0.178079 O\n0.027217 0.745076 0.931347 O\n0.184582 0.213913 0.603768 O\n0.997108 0.364437 0.677817 O\n0.642806 0.394592 0.432071 O\n0.139196 0.166723 0.103613 O\n0.138662 0.690743 0.603454 O\n0.944012 0.993292 0.440523 O\n0.655974 0.027300 0.255492 O\n0.019901 0.026999 0.001582 O\n0.661135 0.167293 0.603303 O\n0.319666 0.357163 0.255486 O\n0.358540 0.695548 0.434214 O\n0.611293 0.325592 0.994074 O\n0.993618 0.536084 0.829660 O\n0.506420 0.206950 0.330177 O\n0.482877 0.515155 0.829843 O\n0.976416 0.691989 0.245861 O\n0.340635 0.339713 0.938838 O\n0.372944 0.412950 0.503256 O\n0.483205 0.695294 0.329381 O\n",
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{
"id": "mp-866200",
"created_at": "2022-09-04T14:39:08.420907Z",
"structure_string": "Li2 Sm1 Tl1\n1.0\n0.000000 3.475553 3.475553\n3.475553 0.000000 3.475553\n3.475553 3.475553 0.000000\nLi Sm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n",
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{
"id": "mp-1221008",
"created_at": "2022-09-04T14:39:08.424806Z",
"structure_string": "Nd9 Ni24 Sn49\n1.0\n6.019212 8.481750 0.000000\n-6.019212 8.481750 0.000000\n0.000000 0.042914 17.112771\nNd Ni Sn\n9 24 49\ndirect\n0.750460 0.249757 0.750406 Nd\n0.249540 0.750243 0.249594 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.249757 0.750460 0.750406 Nd\n0.750243 0.249540 0.249594 Nd\n0.000000 0.000000 0.000000 Nd\n0.742630 0.097168 0.579739 Ni\n0.242725 0.598312 0.079182 Ni\n0.757275 0.401688 0.920818 Ni\n0.257370 0.902832 0.420261 Ni\n0.097168 0.742630 0.579739 Ni\n0.598312 0.242725 0.079182 Ni\n0.401688 0.757275 0.920818 Ni\n0.902832 0.257370 0.420261 Ni\n0.679967 0.998257 0.839166 Ni\n0.179176 0.499450 0.338692 Ni\n0.820824 0.500550 0.661308 Ni\n0.320033 0.001743 0.160834 Ni\n0.500550 0.820824 0.661308 Ni\n0.001743 0.320033 0.160834 Ni\n0.998257 0.679967 0.839166 Ni\n0.499450 0.179176 0.338692 Ni\n0.239899 0.239899 0.919229 Ni\n0.740761 0.740761 0.419291 Ni\n0.259239 0.259239 0.580709 Ni\n0.760101 0.760101 0.080771 Ni\n0.418523 0.418523 0.740866 Ni\n0.918185 0.918185 0.239745 Ni\n0.081815 0.081815 0.760255 Ni\n0.581477 0.581477 0.259134 Ni\n0.504172 0.251569 0.622693 Sn\n0.002847 0.740119 0.128802 Sn\n0.997153 0.259881 0.871198 Sn\n0.495828 0.748431 0.377307 Sn\n0.251569 0.504172 0.622693 Sn\n0.740119 0.002847 0.128802 Sn\n0.259881 0.997153 0.871198 Sn\n0.748431 0.495828 0.377307 Sn\n0.680638 0.189028 0.935326 Sn\n0.191210 0.682744 0.436682 Sn\n0.808790 0.317256 0.563318 Sn\n0.319362 0.810972 0.064674 Sn\n0.317256 0.808790 0.563318 Sn\n0.810972 0.319362 0.064674 Sn\n0.189028 0.680638 0.935326 Sn\n0.682744 0.191210 0.436682 Sn\n0.684247 0.684247 0.558762 Sn\n0.193489 0.193489 0.062503 Sn\n0.806511 0.806511 0.937497 Sn\n0.315753 0.315753 0.441238 Sn\n0.559485 0.559485 0.686235 Sn\n0.062403 0.062403 0.192838 Sn\n0.937597 0.937597 0.807162 Sn\n0.440515 0.440515 0.313765 Sn\n0.812276 0.555735 0.814986 Sn\n0.313271 0.056880 0.315967 Sn\n0.686729 0.943120 0.684033 Sn\n0.187724 0.444265 0.185014 Sn\n0.555735 0.812276 0.814986 Sn\n0.056880 0.313271 0.315967 Sn\n0.943120 0.686729 0.684033 Sn\n0.444265 0.187724 0.185014 Sn\n0.055203 0.316713 0.685175 Sn\n0.554759 0.817557 0.186958 Sn\n0.445241 0.182443 0.813042 Sn\n0.944797 0.683287 0.314825 Sn\n0.182443 0.445241 0.813042 Sn\n0.683287 0.944797 0.314825 Sn\n0.316713 0.055203 0.685175 Sn\n0.817557 0.554759 0.186958 Sn\n0.129671 0.129671 0.501764 Sn\n0.628369 0.628369 0.002281 Sn\n0.371631 0.371631 0.997719 Sn\n0.870329 0.870329 0.498236 Sn\n0.001552 0.001552 0.630366 Sn\n0.500767 0.500767 0.130717 Sn\n0.499233 0.499233 0.869283 Sn\n0.998448 0.998448 0.369634 Sn\n0.500000 0.500000 0.500000 Sn\n",
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"formula_full": "Nd9 Ni24 Sn49",
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{
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"created_at": "2022-09-04T14:39:08.430242Z",
"structure_string": "Ba8 Ge16\n1.0\n6.877045 0.000000 0.000000\n0.000000 9.269929 0.000000\n0.000000 0.000000 11.729169\nBa Ge\n8 16\ndirect\n0.250000 0.847479 0.906709 Ba\n0.750000 0.152521 0.093291 Ba\n0.250000 0.347479 0.593291 Ba\n0.750000 0.652521 0.406709 Ba\n0.250000 0.014300 0.309398 Ba\n0.750000 0.985700 0.690602 Ba\n0.250000 0.514300 0.190602 Ba\n0.750000 0.485700 0.809398 Ba\n0.562521 0.808024 0.149691 Ge\n0.062521 0.191976 0.850309 Ge\n0.937479 0.308024 0.350309 Ge\n0.437479 0.691976 0.649691 Ge\n0.437479 0.191976 0.850309 Ge\n0.937479 0.808024 0.149691 Ge\n0.062521 0.691976 0.649691 Ge\n0.562521 0.308024 0.350309 Ge\n0.750000 0.076889 0.407155 Ge\n0.250000 0.923111 0.592845 Ge\n0.750000 0.576889 0.092845 Ge\n0.250000 0.423111 0.907155 Ge\n0.750000 0.304893 0.540671 Ge\n0.250000 0.695107 0.459329 Ge\n0.750000 0.804893 0.959329 Ge\n0.250000 0.195107 0.040671 Ge\n",
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{
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{
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"structure_string": "Cr1 Re5 B2\n1.0\n1.454698 -4.666202 0.000000\n1.454698 4.666202 0.000000\n0.000000 0.000000 7.212172\nCr Re B\n1 5 2\ndirect\n0.574869 0.425131 0.000000 Cr\n0.868062 0.131938 0.182118 Re\n0.136915 0.863085 0.304293 Re\n0.868062 0.131938 0.817882 Re\n0.136915 0.863085 0.695707 Re\n0.427197 0.572803 0.500000 Re\n0.244777 0.755223 0.000000 B\n0.743204 0.256796 0.500000 B\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:08.454201Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n6.613512 0.000000 0.000000\n0.000000 14.475555 0.000000\n0.000000 5.568444 13.752189\nK Ti Cl\n12 4 24\ndirect\n0.013961 0.067073 0.742431 K\n0.516848 0.685053 0.375455 K\n0.956021 0.308896 0.854529 K\n0.016848 0.814947 0.624545 K\n0.513961 0.432927 0.257569 K\n0.456021 0.191104 0.145471 K\n0.543979 0.808896 0.854529 K\n0.986039 0.932927 0.257569 K\n0.043979 0.691104 0.145471 K\n0.483152 0.314947 0.624545 K\n0.486039 0.567073 0.742431 K\n0.983152 0.185053 0.375455 K\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.659485 0.110395 0.858655 Cl\n0.932552 0.148782 0.183161 Cl\n0.518914 0.832527 0.635367 Cl\n0.329437 0.918951 0.406317 Cl\n0.018914 0.667473 0.364633 Cl\n0.170563 0.418951 0.406317 Cl\n0.306710 0.536245 0.561570 Cl\n0.840515 0.610395 0.858655 Cl\n0.743393 0.386047 0.018136 Cl\n0.340515 0.889605 0.141345 Cl\n0.829437 0.581049 0.593683 Cl\n0.481086 0.167473 0.364633 Cl\n0.693290 0.463755 0.438430 Cl\n0.806710 0.963755 0.438430 Cl\n0.756607 0.886047 0.018136 Cl\n0.981086 0.332527 0.635367 Cl\n0.159485 0.389605 0.141345 Cl\n0.256607 0.613953 0.981864 Cl\n0.567448 0.648782 0.183161 Cl\n0.432552 0.351218 0.816839 Cl\n0.670563 0.081049 0.593683 Cl\n0.193290 0.036245 0.561570 Cl\n0.067448 0.851218 0.816839 Cl\n0.243393 0.113953 0.981864 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 1.9064423569890914,
"density_atomic": 0.030382309904766088,
"volume": 1316.5555919013643,
"volume_molar": 19.821207731987833,
"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
"formula_anonymous": "AB3C6",
"energy": -171.32749902999996,
"energy_per_atom": -4.283187475749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.59149903,
"band_gap": 1.7242000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5756027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.041000Z",
"spacegroup": 14
},
{
"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-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}