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{
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{
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},
{
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{
"id": "mp-569561",
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"structure_string": "Te8 Cl32\n1.0\n5.486760 9.000457 0.000000\n-5.486760 9.000457 0.000000\n0.000000 7.340815 14.461535\nTe Cl\n8 32\ndirect\n0.840779 0.886019 0.316193 Te\n0.260005 0.735588 0.386591 Te\n0.264412 0.739995 0.113409 Te\n0.735588 0.260005 0.886591 Te\n0.886019 0.840779 0.816193 Te\n0.739995 0.264412 0.613409 Te\n0.113981 0.159221 0.183807 Te\n0.159221 0.113981 0.683807 Te\n0.996139 0.006515 0.129684 Cl\n0.858245 0.367695 0.461986 Cl\n0.365662 0.888732 0.692037 Cl\n0.225922 0.243188 0.243361 Cl\n0.367695 0.858245 0.961986 Cl\n0.993485 0.003861 0.370316 Cl\n0.475836 0.521288 0.373820 Cl\n0.006515 0.996139 0.629684 Cl\n0.781517 0.744811 0.973798 Cl\n0.121294 0.634335 0.310005 Cl\n0.521288 0.475836 0.873820 Cl\n0.744811 0.781517 0.473798 Cl\n0.365665 0.878706 0.189995 Cl\n0.003861 0.993485 0.870316 Cl\n0.634335 0.121294 0.810005 Cl\n0.888732 0.365662 0.192037 Cl\n0.878706 0.365665 0.689995 Cl\n0.358409 0.850023 0.433729 Cl\n0.850023 0.358409 0.933729 Cl\n0.243188 0.225922 0.743361 Cl\n0.255189 0.218483 0.526202 Cl\n0.149977 0.641591 0.066271 Cl\n0.632305 0.141755 0.038014 Cl\n0.111268 0.634338 0.807963 Cl\n0.634338 0.111268 0.307963 Cl\n0.141755 0.632305 0.538014 Cl\n0.524164 0.478712 0.626180 Cl\n0.756812 0.774078 0.256639 Cl\n0.478712 0.524164 0.126180 Cl\n0.774078 0.756812 0.756639 Cl\n0.218483 0.255189 0.026202 Cl\n0.641591 0.149977 0.566271 Cl\n",
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{
"id": "mp-3834",
"created_at": "2022-09-04T14:40:20.479307Z",
"structure_string": "Ba1 Zr1 O3\n1.0\n4.255689 0.000000 0.000000\n0.000000 4.255689 0.000000\n0.000000 0.000000 4.255689\nBa Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-558021",
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"structure_string": "K8 Mo4 Se4 O24\n1.0\n15.556465 0.000000 0.000000\n0.000000 6.293607 0.000000\n0.000000 2.998697 7.173923\nK Mo Se O\n8 4 4 24\ndirect\n0.054324 0.894239 0.313357 K\n0.198281 0.358214 0.389187 K\n0.945676 0.105761 0.686643 K\n0.445676 0.894239 0.813357 K\n0.801719 0.641786 0.610813 K\n0.698281 0.641786 0.110813 K\n0.554324 0.105761 0.186643 K\n0.301719 0.358214 0.889187 K\n0.936940 0.460608 0.183183 Mo\n0.436940 0.539392 0.316817 Mo\n0.063060 0.539392 0.816817 Mo\n0.563060 0.460608 0.683183 Mo\n0.826158 0.101575 0.121842 Se\n0.673842 0.101575 0.621842 Se\n0.173842 0.898425 0.878158 Se\n0.326158 0.898425 0.378158 Se\n0.228631 0.950921 0.277012 O\n0.022220 0.370973 0.347962 O\n0.136771 0.414836 0.709272 O\n0.335393 0.595870 0.491416 O\n0.164607 0.595870 0.991416 O\n0.519628 0.708652 0.491931 O\n0.271369 0.950921 0.777012 O\n0.019628 0.291348 0.008069 O\n0.522220 0.629027 0.152038 O\n0.604188 0.105432 0.801677 O\n0.395812 0.894568 0.198323 O\n0.980372 0.708652 0.991931 O\n0.480372 0.291348 0.508069 O\n0.477780 0.370973 0.847962 O\n0.771369 0.049079 0.722988 O\n0.895812 0.105432 0.301677 O\n0.636771 0.585164 0.790728 O\n0.363229 0.414836 0.209272 O\n0.977780 0.629027 0.652038 O\n0.728631 0.049079 0.222988 O\n0.863229 0.585164 0.290728 O\n0.835393 0.404130 0.008584 O\n0.104188 0.894568 0.698323 O\n0.664607 0.404130 0.508584 O\n",
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{
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"structure_string": "Mn39 Si6 Sb3 O72\n1.0\n5.912457 -10.240675 0.000000\n5.912457 10.240675 0.000000\n0.000000 0.000000 11.159582\nMn Si Sb O\n39 6 3 72\ndirect\n0.000000 0.522456 0.257204 Mn\n0.000000 0.161937 0.729596 Mn\n0.336086 0.828935 0.722047 Mn\n0.661776 0.661776 0.490282 Mn\n0.831592 0.504321 0.489105 Mn\n0.338224 0.000000 0.490282 Mn\n0.834011 0.000000 0.501047 Mn\n0.830849 0.501121 0.990513 Mn\n0.000000 0.832813 0.991065 Mn\n0.670272 0.169151 0.990513 Mn\n0.828935 0.336086 0.722047 Mn\n0.158451 0.330210 0.258850 Mn\n0.498879 0.329728 0.990513 Mn\n0.167187 0.167187 0.991065 Mn\n0.169151 0.670272 0.990513 Mn\n0.329728 0.498879 0.990513 Mn\n0.832813 0.000000 0.991065 Mn\n0.168408 0.672729 0.489105 Mn\n0.504321 0.831592 0.489105 Mn\n0.327271 0.495679 0.489105 Mn\n0.000000 0.834011 0.501047 Mn\n0.838063 0.838063 0.729596 Mn\n0.492848 0.663914 0.722047 Mn\n0.000000 0.338224 0.490282 Mn\n0.165989 0.165989 0.501047 Mn\n0.672729 0.168408 0.489105 Mn\n0.171760 0.841549 0.258850 Mn\n0.522456 0.000000 0.257204 Mn\n0.161937 0.000000 0.729596 Mn\n0.841549 0.171760 0.258850 Mn\n0.171065 0.507152 0.722047 Mn\n0.669790 0.828240 0.258850 Mn\n0.828240 0.669790 0.258850 Mn\n0.495679 0.327271 0.489105 Mn\n0.501121 0.830849 0.990513 Mn\n0.330210 0.158451 0.258850 Mn\n0.663914 0.492848 0.722047 Mn\n0.477544 0.477544 0.257204 Mn\n0.507152 0.171065 0.722047 Mn\n0.333333 0.666667 0.233347 Si\n0.000000 0.000000 0.225975 Si\n0.667447 0.000000 0.748550 Si\n0.332553 0.332553 0.748550 Si\n0.666667 0.333333 0.233347 Si\n0.000000 0.667447 0.748550 Si\n0.659539 0.659539 0.991638 Sb\n0.000000 0.340461 0.991638 Sb\n0.340461 0.000000 0.991638 Sb\n0.661158 0.513128 0.897745 O\n0.473126 0.662650 0.543843 O\n0.459773 0.330639 0.695425 O\n0.533411 0.325705 0.284601 O\n0.851680 0.193623 0.082972 O\n0.810475 0.337350 0.543843 O\n0.662650 0.473126 0.543843 O\n0.000000 0.335352 0.692498 O\n0.816309 0.142939 0.435474 O\n0.203789 0.203789 0.697085 O\n0.330579 0.330579 0.897928 O\n0.669361 0.129134 0.695425 O\n0.148320 0.341943 0.082972 O\n0.139216 0.000000 0.555413 O\n0.000000 0.000000 0.773798 O\n0.354736 0.000000 0.290348 O\n0.513128 0.661158 0.897745 O\n0.130090 0.000000 0.274024 O\n0.461781 0.461781 0.434339 O\n0.000000 0.692252 0.224439 O\n0.507266 0.507266 0.082033 O\n0.189525 0.526874 0.543843 O\n0.326630 0.183691 0.435474 O\n0.666667 0.333333 0.083790 O\n0.645264 0.645264 0.290348 O\n0.658057 0.806377 0.082972 O\n0.000000 0.538219 0.434339 O\n0.666667 0.333333 0.758770 O\n0.526874 0.189525 0.543843 O\n0.806377 0.658057 0.082972 O\n0.000000 0.130090 0.274024 O\n0.338842 0.851970 0.897745 O\n0.669421 0.000000 0.897928 O\n0.330639 0.459773 0.695425 O\n0.000000 0.189986 0.901774 O\n0.692252 0.000000 0.224439 O\n0.337350 0.810475 0.543843 O\n0.000000 0.354736 0.290348 O\n0.325705 0.533411 0.284601 O\n0.307748 0.307748 0.224439 O\n0.333333 0.666667 0.083790 O\n0.000000 0.000000 0.075173 O\n0.193623 0.851680 0.082972 O\n0.189986 0.000000 0.901774 O\n0.335352 0.000000 0.692498 O\n0.129134 0.669361 0.695425 O\n0.207706 0.674295 0.284601 O\n0.466589 0.792294 0.284601 O\n0.792294 0.466589 0.284601 O\n0.674295 0.207706 0.284601 O\n0.492734 0.000000 0.082033 O\n0.810014 0.810014 0.901774 O\n0.000000 0.796211 0.697085 O\n0.000000 0.669421 0.897928 O\n0.142939 0.816309 0.435474 O\n0.000000 0.492734 0.082033 O\n0.486872 0.148030 0.897745 O\n0.851970 0.338842 0.897745 O\n0.673370 0.857061 0.435474 O\n0.664648 0.664648 0.692498 O\n0.796211 0.000000 0.697085 O\n0.860784 0.860784 0.555413 O\n0.148030 0.486872 0.897745 O\n0.869910 0.869910 0.274024 O\n0.341943 0.148320 0.082972 O\n0.538219 0.000000 0.434339 O\n0.857061 0.673370 0.435474 O\n0.000000 0.139216 0.555413 O\n0.333333 0.666667 0.758770 O\n0.183691 0.326630 0.435474 O\n0.540227 0.870866 0.695425 O\n0.870866 0.540227 0.695425 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.704184702619287,
"density_atomic": 0.08879872783186074,
"volume": 1351.37071138247,
"volume_molar": 6.781787202405473,
"formula_full": "Mn39 Si6 Sb3 O72",
"formula_reduced": "Mn13Si2SbO24",
"formula_anonymous": "AB2C13D24",
"energy": -1024.86884138,
"energy_per_atom": -8.540573678166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.35284138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 167.9868469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.064000Z",
"spacegroup": 157
},
{
"id": "mp-706627",
"created_at": "2022-09-04T14:40:23.094905Z",
"structure_string": "Zn2 H12 C4 N8 O8\n1.0\n5.203652 0.000000 0.000000\n0.000000 6.950751 0.000000\n0.000000 3.558917 8.646348\nZn H C N O\n2 12 4 8 8\ndirect\n0.204109 0.003736 0.749636 Zn\n0.795891 0.003736 0.249636 Zn\n0.058443 0.500857 0.093925 H\n0.941557 0.500857 0.593925 H\n0.964782 0.648480 0.804568 H\n0.035218 0.648480 0.304568 H\n0.822397 0.767238 0.909036 H\n0.177603 0.767238 0.409036 H\n0.417528 0.371352 0.343633 H\n0.582472 0.371352 0.843633 H\n0.607202 0.077013 0.556260 H\n0.392798 0.077013 0.056260 H\n0.566430 0.280999 0.606413 H\n0.433570 0.280999 0.106413 H\n0.379898 0.688944 0.028809 C\n0.620102 0.688944 0.528809 C\n0.106094 0.172229 0.425589 C\n0.893906 0.172229 0.925589 C\n0.148622 0.610110 0.001273 N\n0.851378 0.610110 0.501273 N\n0.997753 0.730479 0.873446 N\n0.002247 0.730479 0.373446 N\n0.325505 0.272155 0.441805 N\n0.674495 0.272155 0.941805 N\n0.471205 0.171032 0.577927 N\n0.528795 0.171032 0.077927 N\n0.468148 0.856564 0.921302 O\n0.531852 0.856564 0.421302 O\n0.495844 0.587974 0.153104 O\n0.504156 0.587974 0.653104 O\n0.008844 0.031000 0.544451 O\n0.991156 0.031000 0.044451 O\n0.007216 0.231236 0.288822 O\n0.992784 0.231236 0.788822 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 2.2885404763019603,
"density_atomic": 0.10871919552102516,
"volume": 312.7322625692604,
"volume_molar": 5.539169721721663,
"formula_full": "Zn2 H12 C4 N8 O8",
"formula_reduced": "ZnH6C2(NO)4",
"formula_anonymous": "AB2C4D4E6",
"energy": -215.68357781,
"energy_per_atom": -6.343634641470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.29957781,
"band_gap": 4.684900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.784000Z",
"spacegroup": 7
}
]
}