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"structure_string": "Cu2 P4 H16 C2 N4 O10\n1.0\n3.802637 6.231437 0.000000\n-3.802637 6.231437 0.000000\n0.000000 1.361141 8.180563\nCu P H C N O\n2 4 16 2 4 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.704771 0.949353 0.797262 P\n0.050647 0.295229 0.702738 P\n0.295229 0.050647 0.202738 P\n0.949353 0.704771 0.297262 P\n0.489072 0.380370 0.875243 H\n0.619630 0.510928 0.624757 H\n0.510928 0.619630 0.124757 H\n0.380370 0.489072 0.375243 H\n0.237442 0.537138 0.953648 H\n0.462862 0.762558 0.546352 H\n0.762558 0.462862 0.046352 H\n0.537138 0.237442 0.453648 H\n0.502461 0.967772 0.831990 H\n0.032228 0.497539 0.668010 H\n0.497539 0.032228 0.168010 H\n0.967772 0.502461 0.331990 H\n0.831146 0.737630 0.838103 H\n0.262370 0.168854 0.661897 H\n0.168854 0.262370 0.161897 H\n0.737630 0.831146 0.338103 H\n0.331563 0.668437 0.750000 C\n0.668437 0.331563 0.250000 C\n0.349310 0.505226 0.858618 N\n0.494774 0.650690 0.641382 N\n0.650690 0.494774 0.141382 N\n0.505226 0.349310 0.358618 N\n0.728189 0.078979 0.916550 O\n0.921021 0.271811 0.583450 O\n0.271811 0.921021 0.083450 O\n0.078979 0.728189 0.416550 O\n0.734375 0.004119 0.613358 O\n0.995881 0.265625 0.886642 O\n0.265625 0.995881 0.386642 O\n0.004119 0.734375 0.113358 O\n0.164419 0.835581 0.750000 O\n0.835581 0.164419 0.250000 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.172224183665853,
"density_atomic": 0.09801607989362758,
"volume": 387.69148940908144,
"volume_molar": 6.144033475461941,
"formula_full": "Cu2 P4 H16 C2 N4 O10",
"formula_reduced": "CuP2H8CN2O5",
"formula_anonymous": "ABC2D2E5F8",
"energy": -222.24260401,
"energy_per_atom": -5.8484895792105265,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.92860401,
"band_gap": 0.4145000000000001,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.187000Z",
"spacegroup": 15
},
{
"id": "mp-1195363",
"created_at": "2022-09-04T14:47:15.932862Z",
"structure_string": "Rb12 Bi8 Br36\n1.0\n8.159058 0.000000 0.000000\n0.000000 13.956597 0.000000\n0.000000 0.193728 19.778086\nRb Bi Br\n12 8 36\ndirect\n0.541309 0.488089 0.244935 Rb\n0.041309 0.011911 0.755065 Rb\n0.458691 0.511911 0.755065 Rb\n0.958691 0.988089 0.244935 Rb\n0.448511 0.155533 0.079367 Rb\n0.948511 0.344467 0.920633 Rb\n0.551489 0.844467 0.920633 Rb\n0.051489 0.655533 0.079367 Rb\n0.559041 0.180602 0.572646 Rb\n0.059041 0.319398 0.427354 Rb\n0.440959 0.819398 0.427354 Rb\n0.940959 0.680602 0.572646 Rb\n0.491249 0.840478 0.658180 Bi\n0.991249 0.659522 0.341820 Bi\n0.508751 0.159522 0.341820 Bi\n0.008751 0.340478 0.658180 Bi\n0.498555 0.826411 0.159104 Bi\n0.998555 0.673589 0.840896 Bi\n0.501445 0.173589 0.840896 Bi\n0.001445 0.326411 0.159104 Bi\n0.482397 0.039716 0.719952 Br\n0.982397 0.460284 0.280048 Br\n0.517603 0.960284 0.280048 Br\n0.017603 0.539716 0.719952 Br\n0.305253 0.770389 0.782970 Br\n0.805253 0.729611 0.217030 Br\n0.694747 0.229611 0.217030 Br\n0.194747 0.270389 0.782970 Br\n0.203212 0.197909 0.253267 Br\n0.703212 0.302091 0.746733 Br\n0.796788 0.802091 0.746733 Br\n0.296788 0.697909 0.253267 Br\n0.505039 0.315128 0.937109 Br\n0.005039 0.184872 0.062891 Br\n0.494961 0.684872 0.062891 Br\n0.994961 0.815128 0.937109 Br\n0.500325 0.340734 0.397510 Br\n0.000325 0.159266 0.602490 Br\n0.499675 0.659266 0.602490 Br\n0.999675 0.840734 0.397510 Br\n0.721912 0.585782 0.893866 Br\n0.221912 0.914218 0.106134 Br\n0.278088 0.414218 0.106134 Br\n0.778088 0.085782 0.893866 Br\n0.794405 0.444705 0.084041 Br\n0.294405 0.055295 0.915959 Br\n0.205595 0.555295 0.915959 Br\n0.705595 0.944705 0.084041 Br\n0.707466 0.612623 0.410561 Br\n0.207466 0.887377 0.589439 Br\n0.292534 0.387377 0.589439 Br\n0.792534 0.112623 0.410561 Br\n0.803811 0.412623 0.558264 Br\n0.303811 0.087377 0.441736 Br\n0.196189 0.587377 0.441736 Br\n0.696189 0.912623 0.558264 Br\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Rb",
"density": 4.109720667899417,
"density_atomic": 0.024864756314275427,
"volume": 2252.18374522533,
"volume_molar": 24.21958487701949,
"formula_full": "Rb12 Bi8 Br36",
"formula_reduced": "Rb3Bi2Br9",
"formula_anonymous": "A2B3C9",
"energy": -190.15289773,
"energy_per_atom": -3.3955874594642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.92889773,
"band_gap": 2.818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.620000Z",
"spacegroup": 14
},
{
"id": "mp-1224941",
"created_at": "2022-09-04T14:47:15.942429Z",
"structure_string": "Fe1 Mo2\n1.0\n0.000000 2.144119 6.441864\n1.580612 0.000000 6.441864\n1.580612 2.144119 0.000000\nFe Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.338631 0.338631 0.661369 Mo\n0.661369 0.661369 0.338631 Mo\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo",
"density": 9.421134998650219,
"density_atomic": 0.06870772158697011,
"volume": 43.66321471164788,
"volume_molar": 8.764867500921545,
"formula_full": "Fe1 Mo2",
"formula_reduced": "FeMo2",
"formula_anonymous": "AB2",
"energy": -29.97016187,
"energy_per_atom": -9.990053956666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.97016187,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0030486,
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"updated_at": "2021-11-28T01:38:02.927000Z",
"spacegroup": 69
}
]
}