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{
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{
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{
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"structure_string": "Ba4 Ca4 Ag4 F28\n1.0\n10.617865 0.000000 0.000000\n0.000000 5.911338 0.000000\n0.000000 0.336431 10.186930\nBa Ca Ag F\n4 4 4 28\ndirect\n0.332092 0.728887 0.503307 Ba\n0.832092 0.271113 0.996693 Ba\n0.667908 0.271113 0.496693 Ba\n0.167908 0.728887 0.003307 Ba\n0.410230 0.293597 0.818743 Ca\n0.910230 0.706403 0.681257 Ca\n0.089770 0.293597 0.318743 Ca\n0.589770 0.706403 0.181257 Ca\n0.621457 0.809429 0.810087 Ag\n0.378543 0.190571 0.189913 Ag\n0.878543 0.809429 0.310087 Ag\n0.121457 0.190571 0.689913 Ag\n0.416574 0.880692 0.098762 F\n0.045783 0.651093 0.377533 F\n0.713996 0.517030 0.736186 F\n0.286004 0.482970 0.263814 F\n0.468390 0.061956 0.362454 F\n0.789797 0.709798 0.490401 F\n0.782217 0.998874 0.742664 F\n0.968390 0.938044 0.137546 F\n0.454217 0.651093 0.877533 F\n0.213996 0.482970 0.763814 F\n0.083426 0.880692 0.598762 F\n0.583426 0.119308 0.901238 F\n0.282217 0.001126 0.757336 F\n0.965416 0.584516 0.876964 F\n0.531610 0.938044 0.637546 F\n0.031610 0.061956 0.862454 F\n0.217783 0.001126 0.257336 F\n0.916574 0.119308 0.401238 F\n0.465416 0.415484 0.623036 F\n0.954217 0.348907 0.622467 F\n0.034584 0.415484 0.123036 F\n0.717783 0.998874 0.242664 F\n0.534584 0.584516 0.376964 F\n0.289797 0.290202 0.009599 F\n0.210203 0.290202 0.509599 F\n0.710203 0.709798 0.990401 F\n0.545783 0.348907 0.122467 F\n0.786004 0.517030 0.236186 F\n",
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{
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{
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"structure_string": "Ba4 Mg2 Cu2 Ag4 F28\n1.0\n-5.372391 0.000000 0.000000\n2.676716 7.174109 0.000000\n-0.100800 -0.396349 -15.276802\nBa Mg Cu Ag F\n4 2 2 4 28\ndirect\n0.725657 0.630137 0.374293 Ba\n0.902351 0.629624 0.874633 Ba\n0.274343 0.369863 0.625707 Ba\n0.097649 0.370376 0.125367 Ba\n0.429070 0.002153 0.248190 Mg\n0.570930 0.997847 0.751810 Mg\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.854714 0.765735 0.127755 Ag\n0.145286 0.234265 0.872245 Ag\n0.907613 0.766865 0.627765 Ag\n0.092387 0.233135 0.372235 Ag\n0.878487 0.028006 0.666588 F\n0.579572 0.716691 0.541181 F\n0.420428 0.283309 0.458819 F\n0.133942 0.510704 0.402878 F\n0.532556 0.914399 0.385724 F\n0.616614 0.083949 0.113564 F\n0.135037 0.716285 0.040765 F\n0.860544 0.971742 0.833848 F\n0.026675 0.654461 0.228434 F\n0.866058 0.489296 0.597122 F\n0.567355 0.791717 0.223007 F\n0.626733 0.488489 0.096166 F\n0.217692 0.789273 0.722691 F\n0.432645 0.208283 0.776993 F\n0.383386 0.916051 0.886436 F\n0.973325 0.345539 0.771566 F\n0.293197 0.150134 0.990371 F\n0.121513 0.971994 0.333412 F\n0.706803 0.849866 0.009629 F\n0.853172 0.151275 0.490665 F\n0.864963 0.283715 0.959235 F\n0.782308 0.210727 0.277309 F\n0.622862 0.658131 0.730008 F\n0.146828 0.848725 0.509335 F\n0.467444 0.085601 0.614276 F\n0.139456 0.028258 0.166152 F\n0.377138 0.341869 0.269992 F\n0.373267 0.511511 0.903834 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ag-Ba-Cu-F-Mg",
"density": 4.761745770882777,
"density_atomic": 0.06793474627735754,
"volume": 588.8003148888168,
"volume_molar": 8.864595939481946,
"formula_full": "Ba4 Mg2 Cu2 Ag4 F28",
"formula_reduced": "Ba2MgCuAg2F14",
"formula_anonymous": "ABC2D2E14",
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"energy_per_atom": -4.71209192575,
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"formation_energy": null,
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"energy_uncorrected": -175.54767703,
"band_gap": 0.1195,
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"total_magnetization": 6.0034638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.509000Z",
"spacegroup": 2
},
{
"id": "mp-1045718",
"created_at": "2022-09-04T14:40:17.695080Z",
"structure_string": "Ba4 Zn2 Cu2 Ag4 F28\n1.0\n2.704949 7.198831 0.000000\n-2.704949 7.198831 0.000000\n0.000000 0.458921 15.450892\nBa Zn Cu Ag F\n4 2 2 4 28\ndirect\n0.099831 0.273386 0.374272 Ba\n0.273386 0.099831 0.874272 Ba\n0.900169 0.726614 0.625728 Ba\n0.726614 0.900169 0.125728 Ba\n0.425030 0.574970 0.250000 Zn\n0.574970 0.425030 0.750000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.089291 0.145072 0.127412 Ag\n0.910709 0.854928 0.872588 Ag\n0.145072 0.089291 0.627412 Ag\n0.854928 0.910709 0.372588 Ag\n0.862311 0.109548 0.665278 F\n0.866102 0.418895 0.540421 F\n0.133898 0.581105 0.459579 F\n0.626465 0.863121 0.404671 F\n0.620190 0.468830 0.387511 F\n0.531170 0.379810 0.112489 F\n0.418895 0.866102 0.040421 F\n0.890452 0.137689 0.834722 F\n0.371358 0.979211 0.228975 F\n0.373535 0.136879 0.595329 F\n0.773507 0.434997 0.221889 F\n0.136879 0.373535 0.095329 F\n0.434997 0.773507 0.721889 F\n0.226493 0.565003 0.778111 F\n0.468830 0.620190 0.887511 F\n0.628642 0.020789 0.771025 F\n0.142024 0.707559 0.990775 F\n0.137689 0.890452 0.334722 F\n0.857976 0.292441 0.009225 F\n0.707559 0.142024 0.490775 F\n0.581105 0.133898 0.959579 F\n0.565003 0.226493 0.278111 F\n0.979211 0.371358 0.728975 F\n0.292441 0.857976 0.509225 F\n0.379810 0.531170 0.612489 F\n0.109548 0.862311 0.165278 F\n0.020789 0.628642 0.271025 F\n0.863121 0.626465 0.904671 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Cu",
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"F"
],
"chemical_system": "Ag-Ba-Cu-F-Zn",
"density": 4.8862563767493725,
"density_atomic": 0.06647454592588554,
"volume": 601.734083969482,
"volume_molar": 9.0593183843847,
"formula_full": "Ba4 Zn2 Cu2 Ag4 F28",
"formula_reduced": "Ba2ZnCuAg2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -180.86942876,
"energy_per_atom": -4.5217357190000005,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -167.93342876,
"band_gap": 0.0381,
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"total_magnetization": 6.0004823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.639000Z",
"spacegroup": 15
}
]
}