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{
"id": "mp-1195716",
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"structure_string": "Cs8 Cd4 Sn12 Se32\n1.0\n8.246390 0.000000 0.000000\n0.000000 13.697578 0.000000\n0.000000 0.000000 18.980464\nCs Cd Sn Se\n8 4 12 32\ndirect\n0.749706 0.369825 0.550888 Cs\n0.750294 0.630175 0.050888 Cs\n0.249706 0.130175 0.449112 Cs\n0.250294 0.869825 0.949112 Cs\n0.256857 0.192592 0.840572 Cs\n0.243143 0.807408 0.340572 Cs\n0.756857 0.307408 0.159428 Cs\n0.743143 0.692592 0.659428 Cs\n0.515880 0.498353 0.847117 Cd\n0.984120 0.501647 0.347117 Cd\n0.015880 0.001647 0.152883 Cd\n0.484120 0.998353 0.652883 Cd\n0.484023 0.480682 0.347133 Sn\n0.015977 0.519318 0.847133 Sn\n0.984023 0.019318 0.652867 Sn\n0.515977 0.980682 0.152867 Sn\n0.267387 0.434283 0.015182 Sn\n0.232613 0.565717 0.515182 Sn\n0.767387 0.065717 0.984818 Sn\n0.732613 0.934283 0.484818 Sn\n0.263250 0.450985 0.677934 Sn\n0.236750 0.549015 0.177934 Sn\n0.763250 0.049015 0.322066 Sn\n0.736750 0.950985 0.822066 Sn\n0.517790 0.383816 0.730526 Se\n0.982210 0.616184 0.230526 Se\n0.017790 0.116184 0.269474 Se\n0.482210 0.883816 0.769474 Se\n0.003901 0.901469 0.761739 Se\n0.496099 0.098531 0.261739 Se\n0.503901 0.598531 0.238261 Se\n0.996099 0.401469 0.738261 Se\n0.734693 0.125302 0.657842 Se\n0.765307 0.874698 0.157842 Se\n0.234693 0.374698 0.342158 Se\n0.265307 0.625302 0.842158 Se\n0.234975 0.125966 0.648017 Se\n0.265025 0.874034 0.148017 Se\n0.734975 0.374034 0.351983 Se\n0.765025 0.625966 0.851983 Se\n0.024713 0.123644 0.041100 Se\n0.475287 0.876356 0.541100 Se\n0.524713 0.376356 0.958900 Se\n0.975287 0.623644 0.458900 Se\n0.997895 0.891693 0.549877 Se\n0.502105 0.108307 0.049877 Se\n0.497895 0.608307 0.450123 Se\n0.002105 0.391693 0.950123 Se\n0.234066 0.381461 0.549834 Se\n0.265934 0.618539 0.049834 Se\n0.734066 0.118539 0.450166 Se\n0.765934 0.881461 0.950166 Se\n0.238199 0.365547 0.142692 Se\n0.261801 0.634453 0.642692 Se\n0.738199 0.134453 0.857308 Se\n0.761801 0.865547 0.357308 Se\n",
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"formula_full": "Cs8 Cd4 Sn12 Se32",
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"spacegroup": 19
},
{
"id": "mp-11311",
"created_at": "2022-09-04T14:46:54.236804Z",
"structure_string": "Tm1 Cd2\n1.0\n2.476876 -4.290075 0.000000\n2.476876 4.290075 0.000000\n0.000000 0.000000 3.405527\nTm Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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"formula_full": "Tm1 Cd2",
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"spacegroup": 191
},
{
"id": "mp-1018136",
"created_at": "2022-09-04T14:46:52.748796Z",
"structure_string": "La1 Bi1 Pt1\n1.0\n0.000000 3.484470 3.484470\n3.484470 0.000000 3.484470\n3.484470 3.484470 0.000000\nLa Bi Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "La1 Bi1 Pt1",
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},
{
"id": "mp-1210223",
"created_at": "2022-09-04T14:46:56.129602Z",
"structure_string": "Na4 Tb2 Ir3 O12\n1.0\n0.000000 0.000000 -3.207709\n-4.740588 -8.210938 0.000000\n-4.740588 8.210938 0.000000\nNa Tb Ir O\n4 2 3 12\ndirect\n0.500000 0.300980 0.300980 Na\n0.500000 0.000000 0.699020 Na\n0.500000 0.699020 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.666667 0.333333 Tb\n0.500000 0.333333 0.666667 Tb\n0.000000 0.670423 0.670423 Ir\n0.000000 0.000000 0.329577 Ir\n0.000000 0.329577 0.000000 Ir\n0.500000 0.543506 0.543506 O\n0.500000 0.000000 0.456494 O\n0.500000 0.456494 0.000000 O\n0.500000 0.803467 0.803467 O\n0.500000 0.000000 0.196533 O\n0.500000 0.196533 0.000000 O\n0.000000 0.756718 0.216224 O\n0.000000 0.459506 0.243282 O\n0.000000 0.540494 0.783776 O\n0.000000 0.783776 0.540494 O\n0.000000 0.216224 0.756718 O\n0.000000 0.243282 0.459506 O\n",
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"volume": 249.71805519595011,
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"formula_full": "Na4 Tb2 Ir3 O12",
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{
"id": "mp-1079070",
"created_at": "2022-09-04T14:46:54.340716Z",
"structure_string": "U2 Cu2 Sb4\n1.0\n4.334850 0.000000 0.000000\n0.000000 4.334850 0.000000\n0.000000 0.000000 9.511969\nU Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.747633 U\n0.500000 0.000000 0.252367 U\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.331636 Sb\n0.500000 0.000000 0.668364 Sb\n",
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"spacegroup": 129
},
{
"id": "mp-677709",
"created_at": "2022-09-04T14:46:56.135964Z",
"structure_string": "Na6 Sr14 Ti14 Nb6 O60\n1.0\n6.863013 0.000000 0.000000\n-2.290493 6.481136 0.000000\n-2.304057 -3.225595 28.082390\nNa Sr Ti Nb O\n6 14 14 6 60\ndirect\n0.101490 0.101874 0.201228 Na\n0.599273 0.599636 0.201017 Na\n0.700047 0.700075 0.399822 Na\n0.299903 0.299905 0.599840 Na\n0.899737 0.899728 0.799722 Na\n0.000938 0.000571 0.999451 Na\n0.300919 0.801692 0.100720 Sr\n0.899226 0.400221 0.299942 Sr\n0.800249 0.299627 0.100745 Sr\n0.499807 0.999846 0.499805 Sr\n0.400717 0.899642 0.299942 Sr\n0.199470 0.199517 0.399543 Sr\n0.099804 0.599825 0.699834 Sr\n0.000004 0.499950 0.499807 Sr\n0.799922 0.799920 0.599847 Sr\n0.600004 0.099995 0.699832 Sr\n0.400335 0.400266 0.800059 Sr\n0.700601 0.198554 0.899661 Sr\n0.498579 0.497809 0.998832 Sr\n0.198988 0.701106 0.899667 Sr\n0.402212 0.401771 0.300344 Ti\n0.897772 0.897515 0.298610 Ti\n0.299281 0.302995 0.102383 Ti\n0.104780 0.597594 0.202742 Ti\n0.999005 0.000549 0.499497 Ti\n0.500423 0.498879 0.499427 Ti\n0.700275 0.198854 0.399190 Ti\n0.598942 0.600385 0.699466 Ti\n0.299635 0.799591 0.599180 Ti\n0.100560 0.099035 0.699526 Ti\n0.195003 0.196211 0.898502 Ti\n0.703514 0.703360 0.900146 Ti\n0.898983 0.400282 0.799211 Ti\n0.493915 0.004213 0.999297 Ti\n0.803363 0.802454 0.101248 Nb\n0.596743 0.104413 0.201476 Nb\n0.199263 0.700436 0.399794 Nb\n0.799969 0.299946 0.599881 Nb\n0.400461 0.899357 0.799769 Nb\n0.002746 0.495545 0.999235 Nb\n0.404177 0.150532 0.049950 O\n0.899000 0.646602 0.050120 O\n0.953217 0.695025 0.148969 O\n0.547486 0.546735 0.098579 O\n0.152589 0.403251 0.050725 O\n0.347772 0.848935 0.199649 O\n0.253727 0.748187 0.999860 O\n0.451505 0.196853 0.148353 O\n0.501640 0.251045 0.251486 O\n0.645591 0.899110 0.050361 O\n0.051950 0.052368 0.099774 O\n0.151009 0.150544 0.300952 O\n0.548239 0.294896 0.349503 O\n0.695207 0.952594 0.149302 O\n0.748275 0.002640 0.251381 O\n0.950716 0.446570 0.400294 O\n0.053168 0.801647 0.349117 O\n0.851560 0.350366 0.199417 O\n0.104134 0.853194 0.450703 O\n0.247930 0.503601 0.251062 O\n0.649382 0.650070 0.300120 O\n0.198414 0.451084 0.148353 O\n0.750970 0.750368 0.501181 O\n0.148381 0.894808 0.549642 O\n0.296027 0.546659 0.349318 O\n0.346644 0.598630 0.450873 O\n0.550865 0.046695 0.600309 O\n0.449500 0.953668 0.400055 O\n0.652976 0.401869 0.549244 O\n0.704144 0.453194 0.650736 O\n0.852275 0.104924 0.450834 O\n0.249215 0.249811 0.499176 O\n0.802016 0.055140 0.349793 O\n0.002546 0.746645 0.250836 O\n0.596554 0.848509 0.949436 O\n0.748366 0.494765 0.749636 O\n0.350965 0.350375 0.701184 O\n0.896368 0.146484 0.549465 O\n0.946678 0.198673 0.650957 O\n0.150880 0.646742 0.800318 O\n0.049318 0.553502 0.600067 O\n0.253040 0.001925 0.749286 O\n0.304214 0.053126 0.850680 O\n0.452351 0.704870 0.650900 O\n0.849223 0.849822 0.699166 O\n0.402271 0.654945 0.549854 O\n0.597472 0.345924 0.450611 O\n0.353969 0.100787 0.949327 O\n0.950884 0.950159 0.899921 O\n0.496314 0.746436 0.749452 O\n0.546509 0.798642 0.850849 O\n0.746526 0.251592 0.000102 O\n0.649280 0.153396 0.800079 O\n0.848274 0.596014 0.949197 O\n0.449291 0.449746 0.900138 O\n0.052396 0.304747 0.850879 O\n0.197498 0.945964 0.650698 O\n0.002352 0.254945 0.749878 O\n0.102196 0.350886 0.949079 O\n0.797704 0.545619 0.850575 O\n",
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{
"id": "mp-4304",
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"structure_string": "Sm2 Sn2 Au2\n1.0\n2.381099 -4.124184 0.000000\n2.381099 4.124184 0.000000\n0.000000 0.000000 7.589490\nSm Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.474334 Sm\n0.000000 0.000000 0.974334 Sm\n0.333333 0.666667 0.699716 Sn\n0.666667 0.333333 0.199716 Sn\n0.666667 0.333333 0.795950 Au\n0.333333 0.666667 0.295950 Au\n",
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{
"id": "mp-1197124",
"created_at": "2022-09-04T14:46:56.145535Z",
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"volume": 1459.5520157058677,
"volume_molar": 7.847881861716488,
"formula_full": "Li12 Dy4 N24 O72",
"formula_reduced": "Li3Dy(NO3)6",
"formula_anonymous": "AB3C6D18",
"energy": -758.56705279,
"energy_per_atom": -6.772920114196429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -709.10305279,
"band_gap": 3.1081000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0754897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.206000Z",
"spacegroup": 14
},
{
"id": "mp-568967",
"created_at": "2022-09-04T14:47:00.938302Z",
"structure_string": "Ba5 Ga5 Sn1\n1.0\n3.037870 -5.261744 0.000000\n3.037870 5.261744 0.000000\n0.000000 0.000000 11.009601\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669038 Ba\n0.666667 0.333333 0.797878 Ba\n0.666667 0.333333 0.202122 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330962 Ba\n0.514602 0.485398 0.500000 Ga\n0.970796 0.485398 0.500000 Ga\n0.514602 0.029204 0.500000 Ga\n0.333333 0.666667 0.674314 Ga\n0.333333 0.666667 0.325686 Ga\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.444266515723228,
"density_atomic": 0.0312530358369157,
"volume": 351.96580765465785,
"volume_molar": 19.2689785127585,
"formula_full": "Ba5 Ga5 Sn1",
"formula_reduced": "Ba5Ga5Sn",
"formula_anonymous": "AB5C5",
"energy": -34.14376278,
"energy_per_atom": -3.103978434545455,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.14376278,
"band_gap": 0.0,
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"total_magnetization": 0.1186835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.989000Z",
"spacegroup": 187
}
]
}