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{
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{
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{
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"structure_string": "Cs2 In2 Ag2 F12\n1.0\n-3.901260 4.057432 5.783999\n3.901260 -4.057432 5.783999\n3.901260 4.057432 -5.783999\nCs In Ag F\n2 2 2 12\ndirect\n0.373329 0.623329 0.750000 Cs\n0.626671 0.376671 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.310156 0.060156 0.250000 F\n0.940613 0.690613 0.250000 F\n0.342936 0.682323 0.264013 F\n0.918310 0.078923 0.235987 F\n0.342936 0.078923 0.660613 F\n0.918310 0.682323 0.839387 F\n0.689844 0.939844 0.750000 F\n0.059387 0.309387 0.750000 F\n0.657064 0.317677 0.735987 F\n0.081690 0.921077 0.764013 F\n0.657064 0.921077 0.339387 F\n0.081690 0.317677 0.160613 F\n",
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},
{
"id": "mp-1227246",
"created_at": "2022-09-04T14:43:12.666029Z",
"structure_string": "Ca1 Cu1 Si1\n1.0\n-2.060228 -3.569576 0.000000\n-4.121331 0.000503 0.000000\n0.000000 0.000000 -4.081012\nCa Cu Si\n1 1 1\ndirect\n0.999759 0.000033 0.000000 Ca\n0.666968 0.666183 0.500000 Cu\n0.333173 0.333784 0.500000 Si\n",
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{
"id": "mp-979946",
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"structure_string": "Dy1 Y1 Cu2\n1.0\n0.000000 3.474562 3.474562\n3.474562 0.000000 3.474562\n3.474562 3.474562 0.000000\nDy Y Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
"id": "mp-754254",
"created_at": "2022-09-04T14:43:12.673249Z",
"structure_string": "P4 W2 O16\n1.0\n7.206652 0.000000 0.000000\n0.000000 5.244626 0.000000\n0.000000 5.141673 8.011318\nP W O\n4 2 16\ndirect\n0.165851 0.296754 0.208112 P\n0.665851 0.703246 0.291888 P\n0.334149 0.296754 0.708112 P\n0.834149 0.703246 0.791888 P\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.164714 0.654324 0.079258 O\n0.166051 0.169257 0.089803 O\n0.512792 0.812452 0.172243 O\n0.866827 0.782875 0.211205 O\n0.366827 0.217125 0.288795 O\n0.012792 0.187548 0.327757 O\n0.666051 0.830743 0.410197 O\n0.664714 0.345676 0.420742 O\n0.335286 0.654324 0.579258 O\n0.333949 0.169257 0.589803 O\n0.987208 0.812452 0.672243 O\n0.633173 0.782875 0.711205 O\n0.133173 0.217125 0.788795 O\n0.487208 0.187548 0.827757 O\n0.833949 0.830743 0.910197 O\n0.835286 0.345676 0.920742 O\n",
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},
{
"id": "mp-1027876",
"created_at": "2022-09-04T14:43:12.675663Z",
"structure_string": "Mg14 Zr1 Bi1\n1.0\n6.445013 0.052289 0.000000\n-3.177223 5.503111 0.000000\n0.000000 0.000000 10.409004\nMg Zr Bi\n14 1 1\ndirect\n0.165813 0.332906 0.625000 Mg\n0.166321 0.833160 0.625000 Mg\n0.667087 0.331230 0.125000 Mg\n0.666236 0.332930 0.625000 Mg\n0.667087 0.835856 0.125000 Mg\n0.666236 0.833305 0.625000 Mg\n0.334700 0.172114 0.378692 Mg\n0.334700 0.172114 0.871308 Mg\n0.334700 0.662587 0.378692 Mg\n0.334700 0.662587 0.871308 Mg\n0.836314 0.168158 0.374578 Mg\n0.836314 0.168158 0.875422 Mg\n0.828993 0.664497 0.378633 Mg\n0.828993 0.664497 0.871367 Mg\n0.167405 0.333702 0.125000 Zr\n0.164402 0.832201 0.125000 Bi\n",
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{
"id": "mp-1196726",
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"structure_string": "Cu4 H56 C12 S12 N24 Cl4 O4\n1.0\n11.969893 0.000000 0.000000\n0.000000 8.488349 0.000000\n-2.574797 0.000000 15.496524\nCu H C S N Cl O\n4 56 12 12 24 4 4\ndirect\n0.620972 0.615534 0.205691 Cu\n0.379028 0.615534 0.294309 Cu\n0.379028 0.384466 0.794309 Cu\n0.620972 0.384466 0.705691 Cu\n0.816209 0.568178 0.325723 H\n0.183791 0.568178 0.174277 H\n0.183791 0.431822 0.674277 H\n0.816209 0.431822 0.825723 H\n0.920079 0.434551 0.377902 H\n0.079921 0.434551 0.122098 H\n0.079921 0.565449 0.622098 H\n0.920079 0.565449 0.877902 H\n0.799679 0.098500 0.273407 H\n0.200321 0.098500 0.226593 H\n0.200321 0.901500 0.726593 H\n0.799679 0.901500 0.773407 H\n0.909588 0.180674 0.350288 H\n0.090412 0.180674 0.149712 H\n0.090412 0.819326 0.649712 H\n0.909588 0.819326 0.850288 H\n0.481021 0.079377 0.109397 H\n0.518979 0.079377 0.390603 H\n0.518979 0.920623 0.890603 H\n0.481021 0.920623 0.609397 H\n0.578280 0.934614 0.158347 H\n0.421720 0.934614 0.341653 H\n0.421720 0.065386 0.841653 H\n0.578280 0.065386 0.658347 H\n0.262631 0.817853 0.032732 H\n0.737369 0.817853 0.467268 H\n0.737369 0.182147 0.967268 H\n0.262631 0.182147 0.532732 H\n0.314608 0.012209 0.037142 H\n0.685392 0.012209 0.462858 H\n0.685392 0.987791 0.962858 H\n0.314608 0.987791 0.537142 H\n0.880975 0.001540 0.124123 H\n0.119025 0.001540 0.375877 H\n0.119025 0.998460 0.875877 H\n0.880975 0.998460 0.624123 H\n0.946863 0.864101 0.064957 H\n0.053137 0.864101 0.435043 H\n0.053137 0.135899 0.935043 H\n0.946863 0.135899 0.564957 H\n0.807783 0.533369 0.131389 H\n0.192217 0.533369 0.368611 H\n0.192217 0.466631 0.868611 H\n0.807783 0.466631 0.631389 H\n0.899869 0.605903 0.064445 H\n0.100131 0.605903 0.435555 H\n0.100131 0.394097 0.935555 H\n0.899869 0.394097 0.564445 H\n0.587168 0.306403 0.493492 H\n0.412832 0.306403 0.006508 H\n0.412832 0.693597 0.506508 H\n0.587168 0.693597 0.993492 H\n0.637634 0.326945 0.409626 H\n0.362366 0.326945 0.090374 H\n0.362366 0.673055 0.590374 H\n0.637634 0.673055 0.909626 H\n0.793061 0.337946 0.290566 C\n0.206939 0.337946 0.209434 C\n0.206939 0.662054 0.709434 C\n0.793061 0.662054 0.790566 C\n0.424065 0.851883 0.100947 C\n0.575935 0.851883 0.399053 C\n0.575935 0.148117 0.899053 C\n0.424065 0.148117 0.600947 C\n0.836498 0.771172 0.138736 C\n0.163502 0.771172 0.361264 C\n0.163502 0.228828 0.861264 C\n0.836498 0.228828 0.638736 C\n0.667204 0.360452 0.220809 S\n0.332796 0.360452 0.279191 S\n0.332796 0.639548 0.779191 S\n0.667204 0.639548 0.720809 S\n0.447223 0.655913 0.128414 S\n0.552777 0.655913 0.371586 S\n0.552777 0.344087 0.871586 S\n0.447223 0.344087 0.628414 S\n0.751507 0.811809 0.214630 S\n0.248493 0.811809 0.285370 S\n0.248493 0.188191 0.785370 S\n0.751507 0.188191 0.714630 S\n0.847976 0.457345 0.334396 N\n0.152024 0.457345 0.165604 N\n0.152024 0.542655 0.665604 N\n0.847976 0.542655 0.834396 N\n0.838887 0.193951 0.303879 N\n0.161113 0.193951 0.196121 N\n0.161113 0.806049 0.696121 N\n0.838887 0.806049 0.803879 N\n0.499934 0.964527 0.126555 N\n0.500066 0.964527 0.373445 N\n0.500066 0.035473 0.873445 N\n0.499934 0.035473 0.626555 N\n0.326096 0.895881 0.052708 N\n0.673904 0.895881 0.447292 N\n0.673904 0.104119 0.947292 N\n0.326096 0.104119 0.552708 N\n0.893997 0.887970 0.108725 N\n0.106003 0.887970 0.391275 N\n0.106003 0.112030 0.891275 N\n0.893997 0.112030 0.608725 N\n0.849176 0.625666 0.109635 N\n0.150824 0.625666 0.390365 N\n0.150824 0.374334 0.890365 N\n0.849176 0.374334 0.609635 N\n0.951881 0.262284 0.033207 Cl\n0.048119 0.262284 0.466793 Cl\n0.048119 0.737716 0.966793 Cl\n0.951881 0.737716 0.533207 Cl\n0.616405 0.246797 0.448619 O\n0.383595 0.246797 0.051381 O\n0.383595 0.753203 0.551381 O\n0.616405 0.753203 0.948619 O\n",
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{
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{
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"energy_above_hull": null,
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"energy_uncorrected": -31.97249099,
"band_gap": 1.7538999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
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"updated_at": "2021-11-28T01:36:02.009000Z",
"spacegroup": 6
},
{
"id": "mp-1025227",
"created_at": "2022-09-04T14:43:12.704463Z",
"structure_string": "Rb2 Mg1 Cl4\n1.0\n-2.529397 2.529397 8.192559\n2.529397 -2.529397 8.192559\n2.529397 2.529397 -8.192559\nRb Mg Cl\n2 1 4\ndirect\n0.356317 0.356317 0.000000 Rb\n0.643683 0.643683 0.000000 Rb\n0.000000 0.000000 0.000000 Mg\n0.153971 0.153971 0.000000 Cl\n0.846029 0.846029 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg-Rb",
"density": 2.669520201925518,
"density_atomic": 0.033387543950856,
"volume": 209.65902763927423,
"volume_molar": 18.03708822926343,
"formula_full": "Rb2 Mg1 Cl4",
"formula_reduced": "Rb2MgCl4",
"formula_anonymous": "AB2C4",
"energy": -26.9033148,
"energy_per_atom": -3.8433306857142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -24.4473148,
"band_gap": 4.8386,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.230000Z",
"spacegroup": 139
},
{
"id": "mp-28926",
"created_at": "2022-09-04T14:43:12.746479Z",
"structure_string": "Ba10 Ti4 N12\n1.0\n6.629055 0.000000 0.000000\n-3.080029 9.026833 0.000000\n-2.043800 -3.630818 9.038876\nBa Ti N\n10 4 12\ndirect\n0.574565 0.411094 0.127125 Ba\n0.425435 0.588906 0.872875 Ba\n0.165690 0.866850 0.446816 Ba\n0.834310 0.133150 0.553184 Ba\n0.206330 0.447203 0.395909 Ba\n0.793670 0.552797 0.604091 Ba\n0.036400 0.722869 0.048274 Ba\n0.963600 0.277131 0.951726 Ba\n0.802803 0.014230 0.138308 Ba\n0.197197 0.985770 0.861692 Ba\n0.470407 0.242591 0.709396 Ti\n0.529593 0.757409 0.290604 Ti\n0.446422 0.153358 0.307985 Ti\n0.553578 0.846642 0.692015 Ti\n0.254914 0.700716 0.668405 N\n0.745086 0.299284 0.331595 N\n0.758959 0.834294 0.846758 N\n0.241041 0.165706 0.153242 N\n0.264989 0.566424 0.175142 N\n0.735011 0.433576 0.824858 N\n0.767959 0.755502 0.207145 N\n0.232041 0.244498 0.792855 N\n0.454748 0.936547 0.271259 N\n0.545252 0.063453 0.728741 N\n0.387697 0.218417 0.498921 N\n0.612303 0.781583 0.501079 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"N"
],
"chemical_system": "Ba-N-Ti",
"density": 5.319865956172205,
"density_atomic": 0.048069752849478044,
"volume": 540.880667338033,
"volume_molar": 12.527921204124498,
"formula_full": "Ba10 Ti4 N12",
"formula_reduced": "Ba5(TiN3)2",
"formula_anonymous": "A2B5C6",
"energy": -180.50033934,
"energy_per_atom": -6.942320743846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -176.16833934,
"band_gap": 1.4748000000000006,
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"is_magnetic": false,
"total_magnetization": 0.0015835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.516000Z",
"spacegroup": 2
}
]
}