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{
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{
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{
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"created_at": "2022-09-04T14:39:13.882621Z",
"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
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{
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"created_at": "2022-09-04T14:39:13.886806Z",
"structure_string": "H18 C6 S2 N8 O6\n1.0\n7.312404 0.406780 -0.048047\n0.140829 7.052013 -2.697185\n0.060969 0.029424 7.930306\nH C S N O\n18 6 2 8 6\ndirect\n0.161281 0.249894 0.595163 H\n0.838719 0.750106 0.404837 H\n0.116721 0.341942 0.415231 H\n0.883279 0.658058 0.584769 H\n0.937090 0.402117 0.122850 H\n0.062910 0.597883 0.877150 H\n0.252964 0.912760 0.071085 H\n0.747036 0.087240 0.928915 H\n0.618109 0.307535 0.346843 H\n0.381891 0.692465 0.653157 H\n0.405012 0.625862 0.416335 H\n0.594988 0.374138 0.583665 H\n0.130656 0.487219 0.141782 H\n0.869344 0.512781 0.858218 H\n0.300311 0.793208 0.270995 H\n0.699689 0.206792 0.729005 H\n0.174164 0.155773 0.126888 H\n0.825836 0.844227 0.873112 H\n0.707801 0.101952 0.448506 C\n0.292199 0.898048 0.551494 C\n0.568246 0.451722 0.050965 C\n0.431754 0.548278 0.949035 C\n0.217365 0.069899 0.339004 C\n0.782635 0.930101 0.660996 C\n0.239221 0.072032 0.750764 S\n0.760779 0.927968 0.249236 S\n0.641369 0.275970 0.461147 N\n0.358631 0.724030 0.538853 N\n0.726714 0.084693 0.616455 N\n0.273286 0.915307 0.383545 N\n0.161688 0.236696 0.461279 N\n0.838312 0.763304 0.538721 N\n0.223722 0.045154 0.164616 N\n0.776278 0.954846 0.835384 N\n0.520040 0.456641 0.205060 O\n0.479960 0.543359 0.794940 O\n0.279852 0.627164 0.031850 O\n0.720148 0.372836 0.968150 O\n0.052350 0.413359 0.188866 O\n0.947650 0.586641 0.811134 O\n",
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{
"id": "mp-1210184",
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"structure_string": "Na6 Mg1 Cl8\n1.0\n0.000000 5.672037 5.672037\n5.672037 0.000000 5.672037\n5.672037 5.672037 0.000000\nNa Mg Cl\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.775006 0.224994 0.224994 Cl\n0.224994 0.775006 0.775006 Cl\n0.224994 0.775006 0.224994 Cl\n0.775006 0.224994 0.775006 Cl\n0.224994 0.224994 0.775006 Cl\n0.775006 0.775006 0.224994 Cl\n",
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{
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{
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"structure_string": "V8 Pb4 O8\n1.0\n-3.936963 3.936963 -6.562506\n3.936963 -3.936963 -6.562506\n-3.936963 -3.936963 6.562506\nV Pb O\n8 4 8\ndirect\n0.572749 0.335680 0.762930 V\n0.572749 0.809819 0.237070 V\n0.559819 0.822749 0.737070 V\n0.177251 0.440181 0.262930 V\n0.177251 0.914320 0.737070 V\n0.085680 0.822749 0.262930 V\n0.190181 0.427251 0.762930 V\n0.664320 0.427251 0.237070 V\n0.875000 0.125000 0.250000 Pb\n0.875000 0.625000 0.750000 Pb\n0.375000 0.125000 0.250000 Pb\n0.875000 0.125000 0.750000 Pb\n0.694750 0.530035 0.835285 O\n0.694750 0.859466 0.164715 O\n0.609466 0.944750 0.664715 O\n0.055250 0.390534 0.335285 O\n0.055250 0.719965 0.664715 O\n0.280035 0.944750 0.335285 O\n0.140534 0.305250 0.835285 O\n0.469965 0.305250 0.164715 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.56820561193811,
"density_atomic": 0.04915612323393004,
"volume": 406.86691065570017,
"volume_molar": 12.251049032774851,
"formula_full": "V8 Pb4 O8",
"formula_reduced": "V2PbO2",
"formula_anonymous": "AB2C2",
"energy": -133.53346586,
"energy_per_atom": -6.676673293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.43746586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.989000Z",
"spacegroup": 141
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}