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{
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{
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{
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{
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{
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"formula_full": "V6 Sn2",
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{
"id": "mp-753551",
"created_at": "2022-09-04T14:46:08.754046Z",
"structure_string": "Mn1 Co3 O8\n1.0\n4.978411 -2.815327 0.000000\n4.978411 2.815327 0.000000\n3.386323 0.000000 4.609063\nMn Co O\n1 3 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.261214 0.261214 0.705444 O\n0.261214 0.705444 0.261214 O\n0.735334 0.735334 0.735334 O\n0.705444 0.261214 0.261214 O\n0.294556 0.738786 0.738786 O\n0.264666 0.264666 0.264666 O\n0.738786 0.294556 0.738786 O\n0.738786 0.738786 0.294556 O\n",
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{
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"structure_string": "Hg4 C4 S4 N12 Cl8\n1.0\n8.532650 0.000000 0.000000\n0.000000 9.644777 0.000000\n0.000000 0.691892 11.800198\nHg C S N Cl\n4 4 4 12 8\ndirect\n0.020878 0.833904 0.207174 Hg\n0.520878 0.166096 0.292826 Hg\n0.979122 0.166096 0.792826 Hg\n0.479122 0.833904 0.707174 Hg\n0.062715 0.715560 0.949268 C\n0.562715 0.284440 0.550732 C\n0.937285 0.284440 0.050732 C\n0.437285 0.715560 0.449268 C\n0.159262 0.835809 0.013963 S\n0.659262 0.164191 0.486037 S\n0.840738 0.164191 0.986037 S\n0.340738 0.835809 0.513963 S\n0.669131 0.687320 0.026920 N\n0.169131 0.312680 0.473080 N\n0.330869 0.312680 0.973080 N\n0.830869 0.687320 0.526920 N\n0.703371 0.767866 0.085919 N\n0.203371 0.232134 0.414081 N\n0.296629 0.232134 0.914081 N\n0.796629 0.767866 0.585919 N\n0.994920 0.635636 0.894747 N\n0.494920 0.364364 0.605253 N\n0.005080 0.364364 0.105253 N\n0.505080 0.635636 0.394747 N\n0.029363 0.604536 0.295156 Cl\n0.529363 0.395464 0.204844 Cl\n0.970637 0.395464 0.704844 Cl\n0.470637 0.604536 0.795156 Cl\n0.889599 0.025510 0.288896 Cl\n0.389599 0.974490 0.211104 Cl\n0.110401 0.974490 0.711104 Cl\n0.610401 0.025510 0.788896 Cl\n",
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{
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{
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{
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"structure_string": "Cu4 H32 C8 N4 Cl12\n1.0\n4.386695 8.915208 0.000000\n-4.386695 8.915208 0.000000\n0.000000 6.974303 9.947999\nCu H C N Cl\n4 32 8 4 12\ndirect\n0.581573 0.349345 0.921027 Cu\n0.650655 0.418427 0.578973 Cu\n0.418427 0.650655 0.078973 Cu\n0.349345 0.581573 0.421027 Cu\n0.766968 0.956219 0.842923 H\n0.043781 0.233032 0.657077 H\n0.233032 0.043781 0.157077 H\n0.956219 0.766968 0.342923 H\n0.886689 0.948459 0.689903 H\n0.051541 0.113311 0.810097 H\n0.113311 0.051541 0.310097 H\n0.948459 0.886689 0.189903 H\n0.916411 0.636604 0.934665 H\n0.363396 0.083589 0.565335 H\n0.083589 0.363396 0.065335 H\n0.636604 0.916411 0.434665 H\n0.062333 0.734353 0.837095 H\n0.265647 0.937667 0.662905 H\n0.937667 0.265647 0.162905 H\n0.734353 0.062333 0.337095 H\n0.051509 0.624820 0.765727 H\n0.375180 0.948491 0.734273 H\n0.948491 0.375180 0.234273 H\n0.624820 0.051509 0.265727 H\n0.764996 0.770482 0.713648 H\n0.229518 0.235004 0.786352 H\n0.235004 0.229518 0.286352 H\n0.770482 0.764996 0.213648 H\n0.620220 0.000102 0.708098 H\n0.999898 0.379780 0.791902 H\n0.379780 0.999898 0.291902 H\n0.000102 0.620220 0.208098 H\n0.610407 0.830011 0.866142 H\n0.169989 0.389593 0.633858 H\n0.389593 0.169989 0.133858 H\n0.830011 0.610407 0.366142 H\n0.974900 0.705019 0.833732 C\n0.294981 0.025100 0.666268 C\n0.025100 0.294981 0.166268 C\n0.705019 0.974900 0.333732 C\n0.697434 0.867046 0.766747 C\n0.132954 0.302566 0.733253 C\n0.302566 0.132954 0.233253 C\n0.867046 0.697434 0.266747 C\n0.830460 0.877429 0.781572 N\n0.122571 0.169540 0.718428 N\n0.169540 0.122571 0.218428 N\n0.877429 0.830460 0.281572 N\n0.462429 0.297061 0.839350 Cl\n0.702939 0.537571 0.660650 Cl\n0.537571 0.702939 0.160650 Cl\n0.297061 0.462429 0.339350 Cl\n0.316035 0.586460 0.986662 Cl\n0.413540 0.683965 0.513338 Cl\n0.683965 0.413540 0.013338 Cl\n0.586460 0.316035 0.486662 Cl\n0.805263 0.064084 0.951646 Cl\n0.935916 0.194737 0.548354 Cl\n0.194737 0.935916 0.048354 Cl\n0.064084 0.805263 0.451646 Cl\n",
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{
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"energy_uncorrected": -9.24986749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.946000Z",
"spacegroup": 225
},
{
"id": "mp-1075674",
"created_at": "2022-09-04T14:46:16.784852Z",
"structure_string": "Mg10 Si18\n1.0\n6.747981 0.000000 0.000000\n-3.030191 -6.513918 0.000000\n-2.171844 0.467279 -12.146649\nMg Si\n10 18\ndirect\n0.477637 0.990858 0.276703 Mg\n0.238378 0.054428 0.567418 Mg\n0.515248 0.695474 0.471330 Mg\n0.641364 0.428322 0.665943 Mg\n0.960878 0.630782 0.472633 Mg\n0.777175 0.157016 0.518755 Mg\n0.466366 0.119529 0.879555 Mg\n0.830792 0.202605 0.107636 Mg\n0.612999 0.718023 0.866224 Mg\n0.455307 0.409197 0.056644 Mg\n0.930241 0.241992 0.843620 Si\n0.144621 0.657306 0.099362 Si\n0.861643 0.843195 0.668957 Si\n0.171438 0.220905 0.300010 Si\n0.257022 0.380411 0.757048 Si\n0.740412 0.759700 0.205813 Si\n0.238645 0.710067 0.700397 Si\n0.731590 0.424120 0.253680 Si\n0.046193 0.783609 0.842419 Si\n0.883720 0.951562 0.378551 Si\n0.083226 0.957495 0.147758 Si\n0.098263 0.064814 0.965002 Si\n0.611462 0.008933 0.705570 Si\n0.132865 0.538030 0.281785 Si\n0.500296 0.810398 0.051914 Si\n0.857700 0.485994 0.943853 Si\n0.533875 0.338114 0.408431 Si\n0.200705 0.416891 0.563168 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3281980354460408,
"density_atomic": 0.05244274443797467,
"volume": 533.9156121609213,
"volume_molar": 11.483267751409414,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -109.10625738,
"energy_per_atom": -3.896652049285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.38425738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.495000Z",
"spacegroup": 1
}
]
}