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{
"id": "mp-1113630",
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"structure_string": "Rb3 Co1 F6\n1.0\n0.000000 4.589569 4.589569\n4.589569 0.000000 4.589569\n4.589569 4.589569 0.000000\nRb Co F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Co\n0.788737 0.211263 0.211263 F\n0.211263 0.788737 0.788737 F\n0.211263 0.788737 0.211263 F\n0.788737 0.211263 0.788737 F\n0.211263 0.211263 0.788737 F\n0.788737 0.788737 0.211263 F\n",
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{
"id": "mp-756131",
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"structure_string": "Sr4 Ca2 I12\n1.0\n7.662064 0.000000 0.000000\n0.000000 7.662064 0.000000\n0.000000 0.000000 14.623938\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333593 Sr\n0.000000 0.000000 0.666407 Sr\n0.500000 0.500000 0.166407 Sr\n0.500000 0.500000 0.833593 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.194085 0.805915 0.160067 I\n0.194085 0.805915 0.839933 I\n0.205336 0.794664 0.500000 I\n0.294664 0.294664 0.000000 I\n0.305915 0.305915 0.339933 I\n0.305915 0.305915 0.660067 I\n0.694085 0.694085 0.339933 I\n0.694085 0.694085 0.660067 I\n0.705336 0.705336 0.000000 I\n0.794664 0.205336 0.500000 I\n0.805915 0.194085 0.160067 I\n0.805915 0.194085 0.839933 I\n",
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},
{
"id": "mp-1199922",
"created_at": "2022-09-04T14:40:42.312752Z",
"structure_string": "Na8 Sn4 Ge10 O34\n1.0\n5.455474 0.000000 0.000000\n0.000000 7.084404 0.000000\n0.000000 1.157404 20.399523\nNa Sn Ge O\n8 4 10 34\ndirect\n0.766369 0.209450 0.540373 Na\n0.766369 0.790550 0.459627 Na\n0.011766 0.606064 0.778994 Na\n0.011766 0.393936 0.221006 Na\n0.770430 0.301497 0.959773 Na\n0.770430 0.698503 0.040227 Na\n0.525169 0.881330 0.723153 Na\n0.525169 0.118670 0.276847 Na\n0.010605 0.046760 0.840195 Sn\n0.010605 0.953240 0.159805 Sn\n0.529772 0.454661 0.660893 Sn\n0.529772 0.545339 0.339107 Sn\n0.050799 0.140453 0.674292 Ge\n0.050799 0.859547 0.325708 Ge\n0.520969 0.768371 0.884891 Ge\n0.520969 0.231629 0.115109 Ge\n0.487481 0.359600 0.826677 Ge\n0.487481 0.640400 0.173323 Ge\n0.023216 0.732970 0.615591 Ge\n0.023216 0.267030 0.384409 Ge\n0.276620 0.000000 0.000000 Ge\n0.268534 0.500000 0.500000 Ge\n0.486506 0.516908 0.893701 O\n0.486506 0.483092 0.106299 O\n0.480061 0.829824 0.968225 O\n0.480061 0.170176 0.031775 O\n0.097766 0.107226 0.937451 O\n0.097766 0.892774 0.062549 O\n0.604901 0.497488 0.758917 O\n0.604901 0.502512 0.241083 O\n0.231461 0.638035 0.674286 O\n0.231461 0.361965 0.325714 O\n0.715940 0.706771 0.639490 O\n0.715940 0.293229 0.360510 O\n0.453782 0.409872 0.563340 O\n0.453782 0.590128 0.436660 O\n0.362076 0.197962 0.687181 O\n0.362076 0.802038 0.312819 O\n0.678266 0.177829 0.859207 O\n0.678266 0.822171 0.140793 O\n0.834319 0.794609 0.865310 O\n0.834319 0.205391 0.134690 O\n0.176043 0.303360 0.814256 O\n0.176043 0.696640 0.185744 O\n0.926348 0.006731 0.742390 O\n0.926348 0.993269 0.257610 O\n0.863685 0.324687 0.641908 O\n0.863685 0.675313 0.358092 O\n0.054729 0.986143 0.605812 O\n0.054729 0.013857 0.394188 O\n0.063234 0.671712 0.531690 O\n0.063234 0.328288 0.468310 O\n0.314334 0.868724 0.826914 O\n0.314334 0.131276 0.173086 O\n0.460660 0.000000 0.500000 O\n0.087836 0.500000 0.000000 O\n",
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],
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"formula_full": "Na8 Sn4 Ge10 O34",
"formula_reduced": "Na4Sn2Ge5O17",
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"energy": -352.66438177,
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"spacegroup": 3
},
{
"id": "mp-1204247",
"created_at": "2022-09-04T14:40:42.333812Z",
"structure_string": "Li16 C64 O16 F144\n1.0\n0.000000 -11.085230 0.000000\n-16.019060 0.000000 4.084797\n-0.002049 0.000000 -16.786588\nLi C O F\n16 64 16 144\ndirect\n0.159572 0.669583 0.371629 Li\n0.659572 0.330417 0.128371 Li\n0.840428 0.330417 0.628371 Li\n0.340428 0.669583 0.871629 Li\n0.935904 0.714803 0.314030 Li\n0.435904 0.285197 0.185970 Li\n0.064096 0.285197 0.685970 Li\n0.564096 0.714803 0.814030 Li\n0.155381 0.769936 0.260221 Li\n0.655381 0.230064 0.239779 Li\n0.844619 0.230064 0.739779 Li\n0.344619 0.769936 0.760221 Li\n0.079161 0.835723 0.422344 Li\n0.579161 0.164277 0.077656 Li\n0.920839 0.164277 0.577656 Li\n0.420839 0.835723 0.922344 Li\n0.807277 0.726657 0.477643 C\n0.307277 0.273343 0.022357 C\n0.192723 0.273343 0.522357 C\n0.692723 0.726657 0.977643 C\n0.968578 0.621449 0.501584 C\n0.468578 0.378551 0.998416 C\n0.031422 0.378551 0.498416 C\n0.531422 0.621449 0.001584 C\n0.991375 0.778594 0.570165 C\n0.491375 0.221406 0.929835 C\n0.008625 0.221406 0.429835 C\n0.508625 0.778594 0.070165 C\n0.086184 0.586379 0.200322 C\n0.586184 0.413621 0.299678 C\n0.913816 0.413621 0.799678 C\n0.413816 0.586379 0.700322 C\n0.103881 0.510368 0.241131 C\n0.603881 0.489632 0.258869 C\n0.896119 0.489632 0.758869 C\n0.396119 0.510368 0.741131 C\n0.962517 0.575740 0.151310 C\n0.462517 0.424260 0.348690 C\n0.037483 0.424260 0.848690 C\n0.537483 0.575740 0.651310 C\n0.349623 0.898570 0.443730 C\n0.849623 0.101430 0.056270 C\n0.650377 0.101430 0.556270 C\n0.150377 0.898570 0.943730 C\n0.385795 0.748678 0.457747 C\n0.885795 0.251322 0.042253 C\n0.614205 0.251322 0.542253 C\n0.114205 0.748678 0.957747 C\n0.434749 0.786384 0.320849 C\n0.934749 0.213616 0.179151 C\n0.565251 0.213616 0.679151 C\n0.065251 0.786384 0.820849 C\n0.058200 0.937948 0.251881 C\n0.558200 0.062052 0.248119 C\n0.941800 0.062052 0.748119 C\n0.441800 0.937948 0.751881 C\n0.870007 0.845667 0.206712 C\n0.370007 0.154333 0.293288 C\n0.129993 0.154333 0.793288 C\n0.629993 0.845667 0.706712 C\n0.876117 0.948274 0.350439 C\n0.376117 0.051726 0.149561 C\n0.123883 0.051726 0.649561 C\n0.623883 0.948274 0.850439 C\n0.946697 0.712925 0.490794 C\n0.446697 0.287075 0.009206 C\n0.053303 0.287075 0.509206 C\n0.553303 0.712925 0.990794 C\n0.193562 0.588753 0.138955 C\n0.693562 0.411247 0.361045 C\n0.806438 0.411247 0.861045 C\n0.306438 0.588753 0.638955 C\n0.345469 0.802741 0.396617 C\n0.845469 0.197259 0.103383 C\n0.654531 0.197259 0.603383 C\n0.154531 0.802741 0.896617 C\n0.953511 0.887219 0.281867 C\n0.453511 0.112781 0.218133 C\n0.046489 0.112781 0.718133 C\n0.546489 0.887219 0.781867 C\n0.009842 0.723859 0.424929 O\n0.509842 0.276141 0.075071 O\n0.990158 0.276141 0.575071 O\n0.490158 0.723859 0.924929 O\n0.084714 0.658693 0.260152 O\n0.584714 0.341307 0.239848 O\n0.915286 0.341307 0.739848 O\n0.415286 0.658693 0.760152 O\n0.231354 0.781263 0.369960 O\n0.731354 0.218737 0.130040 O\n0.768646 0.218737 0.630040 O\n0.268646 0.781263 0.869960 O\n0.003678 0.826676 0.313182 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{
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"formula_full": "Ba4 La2 Ti3 Nb2 O18",
"formula_reduced": "Ba4La2Ti3Nb2O18",
"formula_anonymous": "A2B2C3D4E18",
"energy": -250.98435056,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -238.61835056,
"band_gap": 2.1891000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0001219,
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"updated_at": "2021-11-28T01:35:09.613000Z",
"spacegroup": 166
},
{
"id": "mp-1329748",
"created_at": "2022-09-04T14:40:54.470335Z",
"structure_string": "Mg12 Sn8 Ge12 O48\n1.0\n-6.263197 6.263197 6.263197\n6.263197 -6.263197 6.263197\n6.263197 6.263197 -6.263197\nMg Sn Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.414929 0.812684 0.781561 O\n0.866631 0.397755 0.085071 O\n0.102245 0.968876 0.687316 O\n0.531124 0.633369 0.718439 O\n0.687316 0.085071 0.718439 O\n0.633369 0.718439 0.531124 O\n0.633369 0.414929 0.102245 O\n0.718439 0.531124 0.633369 O\n0.812684 0.531124 0.397755 O\n0.968876 0.781561 0.866631 O\n0.781561 0.866631 0.968876 O\n0.718439 0.687316 0.085071 O\n0.414929 0.102245 0.633369 O\n0.397755 0.812684 0.531124 O\n0.085071 0.718439 0.687316 O\n0.102245 0.633369 0.414929 O\n0.531124 0.397755 0.812684 O\n0.085071 0.866631 0.397755 O\n0.968876 0.687316 0.102245 O\n0.187316 0.468876 0.602245 O\n0.687316 0.102245 0.968876 O\n0.781561 0.414929 0.812684 O\n0.397755 0.085071 0.866631 O\n0.866631 0.968876 0.781561 O\n0.585071 0.187316 0.218439 O\n0.133369 0.602245 0.914929 O\n0.897755 0.031124 0.312684 O\n0.468876 0.366631 0.281561 O\n0.312684 0.914929 0.281561 O\n0.366631 0.281561 0.468876 O\n0.366631 0.585071 0.897755 O\n0.281561 0.468876 0.366631 O\n0.133369 0.031124 0.218439 O\n0.602245 0.914929 0.133369 O\n0.218439 0.585071 0.187316 O\n0.187316 0.218439 0.585071 O\n0.312684 0.897755 0.031124 O\n0.031124 0.312684 0.897755 O\n0.914929 0.133369 0.602245 O\n0.468876 0.602245 0.187316 O\n0.897755 0.366631 0.585071 O\n0.914929 0.281561 0.312684 O\n0.602245 0.187316 0.468876 O\n0.585071 0.897755 0.366631 O\n0.281561 0.312684 0.914929 O\n0.218439 0.133369 0.031124 O\n0.031124 0.218439 0.133369 O\n0.812684 0.781561 0.414929 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Sn",
"density": 4.8679131558413,
"density_atomic": 0.08140325660713672,
"volume": 982.7616650042758,
"volume_molar": 7.397911350234644,
"formula_full": "Mg12 Sn8 Ge12 O48",
"formula_reduced": "Mg3Sn2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -519.76370157,
"energy_per_atom": -6.497046269625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -486.78770157,
"band_gap": 0.0791000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.646000Z",
"spacegroup": 230
}
]
}