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{
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{
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{
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"structure_string": "Ca1 Zn1\n1.0\n0.000000 3.088715 3.088715\n3.088715 0.000000 3.088715\n3.088715 3.088715 0.000000\nCa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n",
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{
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"created_at": "2022-09-04T14:39:47.253761Z",
"structure_string": "Dy2 As2 O8\n1.0\n-3.576822 3.576822 3.180483\n3.576822 -3.576822 3.180483\n3.576822 3.576822 -3.180483\nDy As O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.250000 0.750000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.822611 0.004027 0.181416 O\n0.891195 0.572611 0.318584 O\n0.254027 0.572611 0.681416 O\n0.822611 0.641195 0.818584 O\n0.358805 0.177389 0.181416 O\n0.427389 0.745973 0.318584 O\n0.427389 0.108805 0.681416 O\n0.995973 0.177389 0.818584 O\n",
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{
"id": "mp-1226387",
"created_at": "2022-09-04T14:39:47.286724Z",
"structure_string": "Cs12 Sn2 Bi6 O1\n1.0\n6.822444 -11.816819 0.000000\n6.822444 11.816819 0.000000\n0.000000 0.000000 6.592175\nCs Sn Bi O\n12 2 6 1\ndirect\n0.902296 0.451148 0.249450 Cs\n0.548852 0.451148 0.249450 Cs\n0.548852 0.097704 0.249450 Cs\n0.097704 0.548852 0.750550 Cs\n0.451148 0.548852 0.750550 Cs\n0.451148 0.902296 0.750550 Cs\n0.222268 0.111134 0.276574 Cs\n0.888866 0.111134 0.276574 Cs\n0.888866 0.777732 0.276574 Cs\n0.777732 0.888866 0.723426 Cs\n0.111134 0.888866 0.723426 Cs\n0.111134 0.222268 0.723426 Cs\n0.666667 0.333333 0.750793 Sn\n0.333333 0.666667 0.249207 Sn\n0.576999 0.788500 0.249082 Bi\n0.211500 0.788500 0.249082 Bi\n0.211500 0.423001 0.249082 Bi\n0.423001 0.211500 0.750918 Bi\n0.788500 0.211500 0.750918 Bi\n0.788500 0.576999 0.750918 Bi\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Cs12 Sn2 Bi6 O1",
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{
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"structure_string": "Ba8 P8 O24 F8\n1.0\n8.844219 0.000000 0.000000\n0.000000 9.374948 0.000000\n0.000000 2.347551 9.111062\nBa P O F\n8 8 24 8\ndirect\n0.178516 0.209696 0.931839 Ba\n0.678516 0.290304 0.068161 Ba\n0.821484 0.790304 0.068161 Ba\n0.321484 0.709696 0.931839 Ba\n0.323446 0.192294 0.472322 Ba\n0.823446 0.307706 0.527678 Ba\n0.676554 0.807706 0.527678 Ba\n0.176554 0.692294 0.472322 Ba\n0.443414 0.979989 0.222534 P\n0.943414 0.520011 0.777466 P\n0.556586 0.020011 0.777466 P\n0.056586 0.479989 0.222534 P\n0.072656 0.968528 0.722074 P\n0.572656 0.531472 0.277926 P\n0.927344 0.031472 0.277926 P\n0.427344 0.468528 0.722074 P\n0.400179 0.141889 0.166427 O\n0.900179 0.358111 0.833573 O\n0.599821 0.858111 0.833573 O\n0.099821 0.641889 0.166427 O\n0.407404 0.916951 0.385442 O\n0.907404 0.583049 0.614558 O\n0.592596 0.083049 0.614558 O\n0.092596 0.416951 0.385442 O\n0.598003 0.940370 0.175231 O\n0.098003 0.559630 0.824769 O\n0.401997 0.059630 0.824769 O\n0.901997 0.440370 0.175231 O\n0.071633 0.914891 0.888768 O\n0.571633 0.585109 0.111232 O\n0.928367 0.085109 0.111232 O\n0.428367 0.414891 0.888768 O\n0.067888 0.136264 0.665556 O\n0.567888 0.363736 0.334444 O\n0.932112 0.863736 0.334444 O\n0.432112 0.636264 0.665556 O\n0.187342 0.893797 0.644595 O\n0.687342 0.606203 0.355405 O\n0.812658 0.106203 0.355405 O\n0.312658 0.393797 0.644595 O\n0.320472 0.893617 0.141895 F\n0.820472 0.606383 0.858105 F\n0.679528 0.106383 0.858105 F\n0.179528 0.393617 0.141895 F\n0.907528 0.917199 0.673379 F\n0.407528 0.582801 0.326621 F\n0.092472 0.082801 0.326621 F\n0.592472 0.417199 0.673379 F\n",
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{
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{
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"structure_string": "Li7 Fe3 Sb1 P6 O24\n1.0\n7.809591 -4.362137 0.000000\n7.809591 4.362137 0.000000\n5.373069 0.000000 7.151789\nLi Fe Sb P O\n7 3 1 6 24\ndirect\n0.930273 0.635774 0.292387 Li\n0.635774 0.292387 0.930273 Li\n0.292387 0.930273 0.635774 Li\n0.248850 0.403013 0.698112 Li\n0.698112 0.248850 0.403013 Li\n0.403013 0.698112 0.248850 Li\n0.995984 0.995984 0.995984 Li\n0.657164 0.657164 0.657164 Fe\n0.859121 0.859121 0.859121 Fe\n0.343583 0.343583 0.343583 Fe\n0.159043 0.159043 0.159043 Sb\n0.245866 0.571627 0.939742 P\n0.041036 0.761384 0.463827 P\n0.571627 0.939742 0.245866 P\n0.463827 0.041036 0.761384 P\n0.939742 0.245866 0.571627 P\n0.761384 0.463827 0.041036 P\n0.196525 0.523869 0.150390 O\n0.128993 0.784006 0.862808 O\n0.457834 0.537450 0.828485 O\n0.150390 0.196525 0.523869 O\n0.008864 0.809524 0.621746 O\n0.113944 0.901372 0.263538 O\n0.523869 0.150390 0.196525 O\n0.199922 0.447541 0.909578 O\n0.202626 0.569706 0.463922 O\n0.784006 0.862808 0.128993 O\n0.537450 0.828485 0.457834 O\n0.447541 0.909578 0.199922 O\n0.621746 0.008864 0.809524 O\n0.463922 0.202626 0.569706 O\n0.263538 0.113944 0.901372 O\n0.828485 0.457834 0.537450 O\n0.809524 0.621746 0.008864 O\n0.473507 0.861825 0.765506 O\n0.862808 0.128993 0.784006 O\n0.909578 0.199922 0.447541 O\n0.861825 0.765506 0.473507 O\n0.569706 0.463922 0.202626 O\n0.765506 0.473507 0.861825 O\n0.901372 0.263538 0.113944 O\n",
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{
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"structure_string": "Rb2 Li1 Sb1 Br6\n1.0\n0.000000 5.569875 5.569875\n5.569875 0.000000 5.569875\n5.569875 5.569875 0.000000\nRb Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.747435 0.252565 0.252565 Br\n0.252565 0.252565 0.747435 Br\n0.252565 0.747435 0.747435 Br\n0.252565 0.747435 0.252565 Br\n0.747435 0.252565 0.747435 Br\n0.747435 0.747435 0.252565 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Sb",
"Br"
],
"chemical_system": "Br-Li-Rb-Sb",
"density": 3.7432945028331557,
"density_atomic": 0.028935677673836594,
"volume": 345.5941178471835,
"volume_molar": 20.81216423503767,
"formula_full": "Rb2 Li1 Sb1 Br6",
"formula_reduced": "Rb2LiSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.7518934,
"energy_per_atom": -3.37518934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.5478934,
"band_gap": 2.3274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.246000Z",
"spacegroup": 225
},
{
"id": "mp-1189162",
"created_at": "2022-09-04T14:39:47.307439Z",
"structure_string": "Er4 Ge6 Ir7\n1.0\n-4.182976 4.182976 4.182976\n4.182976 -4.182976 4.182976\n4.182976 4.182976 -4.182976\nEr Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.683919 0.683919 0.000000 Ge\n0.316081 0.000000 0.316081 Ge\n0.000000 0.316081 0.316081 Ge\n0.316081 0.316081 0.000000 Ge\n0.683919 0.000000 0.683919 Ge\n0.000000 0.683919 0.683919 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 13.898536928820246,
"density_atomic": 0.058067457619271554,
"volume": 292.7629467000808,
"volume_molar": 10.370939260825082,
"formula_full": "Er4 Ge6 Ir7",
"formula_reduced": "Er4Ge6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -123.00931766,
"energy_per_atom": -7.2358422152941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.00931766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0382804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.856000Z",
"spacegroup": 229
},
{
"id": "mp-1096282",
"created_at": "2022-09-04T14:39:47.389528Z",
"structure_string": "Zr2 Ga1 Tc1\n1.0\n-5.018536 5.640369 7.964664\n5.018536 -5.640369 7.964664\n5.018536 5.640369 -7.964664\nZr Ga Tc\n2 1 1\ndirect\n0.000000 0.277420 0.277420 Zr\n0.000000 0.722580 0.722580 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Tc"
],
"chemical_system": "Ga-Tc-Zr",
"density": 0.6447884693490014,
"density_atomic": 0.004435555113571958,
"volume": 901.8036970751998,
"volume_molar": 135.76972004188133,
"formula_full": "Zr2 Ga1 Tc1",
"formula_reduced": "Zr2GaTc",
"formula_anonymous": "ABC2",
"energy": -18.49021146,
"energy_per_atom": -4.622552865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.49021146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.949000Z",
"spacegroup": 71
}
]
}