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{
"id": "mp-1219689",
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"structure_string": "Rb24 Cu4 Ag4 O16\n1.0\n9.144978 0.000000 0.000000\n0.000000 9.144978 0.000000\n0.000000 0.000000 14.385692\nRb Cu Ag O\n24 4 4 16\ndirect\n0.033999 0.061677 0.748047 Rb\n0.966001 0.938323 0.248047 Rb\n0.061677 0.966001 0.498047 Rb\n0.938323 0.033999 0.998047 Rb\n0.439969 0.463925 0.751480 Rb\n0.560031 0.536075 0.251480 Rb\n0.463925 0.560031 0.501480 Rb\n0.536075 0.439969 0.001480 Rb\n0.447389 0.055080 0.749879 Rb\n0.552611 0.944920 0.249879 Rb\n0.055080 0.552611 0.499879 Rb\n0.944920 0.447389 0.999879 Rb\n0.026398 0.472319 0.749892 Rb\n0.973602 0.527681 0.249892 Rb\n0.472319 0.973602 0.499892 Rb\n0.527681 0.026398 0.999892 Rb\n0.341887 0.263604 0.358734 Rb\n0.658113 0.736396 0.858734 Rb\n0.263604 0.658113 0.108734 Rb\n0.736396 0.341887 0.608734 Rb\n0.236440 0.153603 0.141272 Rb\n0.763560 0.846397 0.641272 Rb\n0.153603 0.763560 0.891272 Rb\n0.846397 0.236440 0.391272 Rb\n0.762667 0.738532 0.084350 Cu\n0.237333 0.261468 0.584350 Cu\n0.738532 0.237333 0.834350 Cu\n0.261468 0.762667 0.334350 Cu\n0.760676 0.737195 0.415460 Ag\n0.239324 0.262805 0.915460 Ag\n0.737195 0.239324 0.165460 Ag\n0.262805 0.760676 0.665460 Ag\n0.735519 0.436346 0.830978 O\n0.264481 0.563654 0.330978 O\n0.436346 0.264481 0.580978 O\n0.563654 0.735519 0.080978 O\n0.039970 0.763100 0.669278 O\n0.960030 0.236900 0.169278 O\n0.763100 0.960030 0.419278 O\n0.236900 0.039970 0.919278 O\n0.486344 0.759741 0.666531 O\n0.513656 0.240259 0.166531 O\n0.759741 0.513656 0.416531 O\n0.240259 0.486344 0.916531 O\n0.738331 0.037309 0.834100 O\n0.261669 0.962691 0.334100 O\n0.037309 0.261669 0.584100 O\n0.962691 0.738331 0.084100 O\n",
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"spacegroup": 76
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{
"id": "mp-1104602",
"created_at": "2022-09-04T14:47:23.321676Z",
"structure_string": "Cu2 Ag1 S2 O10\n1.0\n3.025473 4.487083 0.000000\n-3.025473 4.487083 0.000000\n0.000000 4.351951 7.075589\nCu Ag S O\n2 1 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.080577 0.080577 0.707504 S\n0.919423 0.919423 0.292496 S\n0.175539 0.175539 0.808470 O\n0.824461 0.824461 0.191530 O\n0.197148 0.197148 0.502946 O\n0.802852 0.802852 0.497054 O\n0.758542 0.171691 0.760425 O\n0.171691 0.758542 0.760425 O\n0.241458 0.828309 0.239575 O\n0.828309 0.241458 0.239575 O\n0.666436 0.666436 0.958147 O\n0.333564 0.333564 0.041853 O\n",
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"density": 3.968180927225138,
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"volume": 192.11000277950694,
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"formula_full": "Cu2 Ag1 S2 O10",
"formula_reduced": "Cu2Ag(SO5)2",
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"energy": -87.18069373,
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},
{
"id": "mp-1104157",
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"structure_string": "Cu2 Ag1 Se2 O10\n1.0\n3.080622 4.671368 0.000000\n-3.080622 4.671368 0.000000\n0.000000 4.198894 7.046379\nCu Ag Se O\n2 1 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.082398 0.082398 0.706545 Se\n0.917602 0.917602 0.293455 Se\n0.178550 0.178550 0.830727 O\n0.821450 0.821450 0.169273 O\n0.216704 0.216704 0.477146 O\n0.783296 0.783296 0.522854 O\n0.729104 0.187101 0.759909 O\n0.187101 0.729104 0.759909 O\n0.270896 0.812899 0.240091 O\n0.812899 0.270896 0.240091 O\n0.678076 0.678076 0.950895 O\n0.321924 0.321924 0.049105 O\n",
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"formula_full": "Cu2 Ag1 Se2 O10",
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{
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"structure_string": "Sr4 Y2 Cu4 Ag2 O14\n1.0\n-2.686327 2.687988 12.037759\n2.686327 -2.687988 12.037759\n2.686327 2.687988 -12.037759\nSr Y Cu Ag O\n4 2 4 2 14\ndirect\n0.672853 0.150407 0.520864 Sr\n0.370456 0.849593 0.522446 Sr\n0.172853 0.651990 0.522446 Sr\n0.870456 0.348010 0.520864 Sr\n0.014376 0.500000 0.514376 Y\n0.514376 0.000000 0.514376 Y\n0.089737 0.073862 0.016815 Cu\n0.942954 0.926138 0.015875 Cu\n0.589737 0.572921 0.015875 Cu\n0.442954 0.427079 0.016815 Cu\n0.758984 0.766617 0.025601 Ag\n0.258984 0.233383 0.992367 Ag\n0.835907 0.211884 0.547791 O\n0.335907 0.788116 0.624024 O\n0.824845 0.308332 0.012853 O\n0.704521 0.691668 0.516513 O\n0.324845 0.311992 0.516513 O\n0.204521 0.688008 0.012853 O\n0.326135 0.810960 0.016108 O\n0.205148 0.189040 0.515175 O\n0.826135 0.810027 0.515175 O\n0.705148 0.189973 0.016108 O\n0.683714 0.664469 0.022189 O\n0.357720 0.335531 0.019245 O\n0.183714 0.161525 0.019245 O\n0.857720 0.838475 0.022189 O\n",
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"formula_full": "Sr4 Y2 Cu4 Ag2 O14",
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"energy": -165.7844911,
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{
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"created_at": "2022-09-04T14:44:17.975969Z",
"structure_string": "Sr2 Cu1 Ag2 S2 O2\n1.0\n-2.008654 2.008654 9.764527\n2.008654 -2.008654 9.764527\n2.008654 2.008654 -9.764527\nSr Cu Ag S O\n2 1 2 2 2\ndirect\n0.586340 0.586340 0.000000 Sr\n0.413660 0.413660 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.842753 0.842753 0.000000 S\n0.157247 0.157247 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Cu2 Ag8 Te2 O12\n1.0\n4.938550 5.741149 0.000000\n-4.938550 5.741149 0.000000\n0.000000 0.985911 5.755343\nCu Ag Te O\n2 8 2 12\ndirect\n0.082800 0.917200 0.750000 Cu\n0.917200 0.082800 0.250000 Cu\n0.428353 0.571647 0.750000 Ag\n0.348589 0.178706 0.028680 Ag\n0.571647 0.428353 0.250000 Ag\n0.178706 0.348589 0.528680 Ag\n0.821294 0.651411 0.471320 Ag\n0.651411 0.821294 0.971320 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.778182 0.221818 0.750000 Te\n0.221818 0.778182 0.250000 Te\n0.474624 0.755566 0.312903 O\n0.755566 0.474624 0.812903 O\n0.966943 0.825676 0.179655 O\n0.525376 0.244434 0.687097 O\n0.244434 0.525376 0.187097 O\n0.851948 0.298127 0.418621 O\n0.298127 0.851948 0.918621 O\n0.701873 0.148052 0.081379 O\n0.174324 0.033057 0.320345 O\n0.825676 0.966943 0.679655 O\n0.148052 0.701873 0.581379 O\n0.033057 0.174324 0.820345 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:20.436685Z",
"structure_string": "Cu3 Ag3 P2 S8\n1.0\n6.294798 0.000000 0.000000\n0.009925 6.447459 0.000000\n0.020296 0.038037 7.739457\nCu Ag P S\n3 3 2 8\ndirect\n0.508803 0.675806 0.749934 Cu\n0.505082 0.684026 0.251542 Cu\n0.012071 0.327743 0.751403 Cu\n0.012444 0.321091 0.247826 Ag\n0.009214 0.842550 0.502901 Ag\n0.501429 0.152388 0.996344 Ag\n0.503466 0.182934 0.505713 P\n0.998968 0.815392 0.994370 P\n0.410304 0.868914 0.501900 S\n0.905546 0.122549 0.980316 S\n0.830078 0.197236 0.519507 S\n0.332766 0.787269 0.999067 S\n0.875565 0.655866 0.780236 S\n0.869373 0.687158 0.217814 S\n0.373574 0.340559 0.719279 S\n0.407317 0.338518 0.281847 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ag",
"P",
"S"
],
"chemical_system": "Ag-Cu-P-S",
"density": 4.402121887998341,
"density_atomic": 0.05093767330992953,
"volume": 314.10936072105676,
"volume_molar": 11.822567401848868,
"formula_full": "Cu3 Ag3 P2 S8",
"formula_reduced": "Cu3Ag3(PS4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -72.20561301000001,
"energy_per_atom": -4.5128508131250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.18161301,
"band_gap": 0.9971999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.995000Z",
"spacegroup": 1
},
{
"id": "mp-1105189",
"created_at": "2022-09-04T14:40:18.449636Z",
"structure_string": "Cu4 Ag2 P2 S8\n1.0\n6.205047 0.000000 0.000000\n0.000000 6.321748 0.000000\n0.000000 0.000000 7.661543\nCu Ag P S\n4 2 2 8\ndirect\n0.009741 0.185237 0.752575 Cu\n0.009741 0.185237 0.247425 Cu\n0.509741 0.814763 0.747425 Cu\n0.509741 0.814763 0.252575 Cu\n0.004619 0.647203 0.500000 Ag\n0.504619 0.352797 0.000000 Ag\n0.500597 0.312544 0.500000 P\n0.000597 0.687456 0.000000 P\n0.378082 0.160040 0.721261 S\n0.378082 0.160040 0.278739 S\n0.878082 0.839960 0.778739 S\n0.878082 0.839960 0.221261 S\n0.836542 0.280289 0.500000 S\n0.336542 0.719711 0.000000 S\n0.411166 0.631834 0.500000 S\n0.911166 0.368166 0.000000 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-Cu-P-S",
"density": 4.356026992918339,
"density_atomic": 0.05323796961614382,
"volume": 300.53738178527715,
"volume_molar": 11.311740104704995,
"formula_full": "Cu4 Ag2 P2 S8",
"formula_reduced": "Cu2AgPS4",
"formula_anonymous": "ABC2D4",
"energy": -73.81886902,
"energy_per_atom": -4.61367931375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -69.79486902,
"band_gap": 1.0718000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.569000Z",
"spacegroup": 31
}
]
}