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{
"id": "mp-1220885",
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{
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{
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"structure_string": "Ho2 Fe4\n1.0\n0.000000 3.618876 3.618876\n3.618876 0.000000 3.618876\n3.618876 3.618876 0.000000\nHo Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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{
"id": "mp-1080243",
"created_at": "2022-09-04T14:39:17.591583Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-0.262420 -5.280054 0.876584\n-5.907130 0.000736 -1.763918\n1.349917 -2.628176 -4.521679\nMg Mn O\n4 4 8\ndirect\n0.500004 0.500079 0.500003 Mg\n0.000003 0.749921 0.499996 Mg\n0.500004 0.000078 0.500004 Mg\n0.000001 0.249920 0.500002 Mg\n0.499992 0.252330 0.000006 Mn\n0.000004 0.997670 0.999993 Mn\n0.000001 0.497679 0.999993 Mn\n0.500010 0.752329 0.999993 Mn\n0.244795 0.500390 0.265345 O\n0.744795 0.749601 0.265345 O\n0.244798 0.000385 0.265344 O\n0.744798 0.249603 0.265342 O\n0.755208 0.500402 0.734655 O\n0.255209 0.749612 0.734656 O\n0.755206 0.000397 0.734658 O\n0.255204 0.249615 0.734656 O\n",
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{
"id": "mp-757881",
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"structure_string": "Co3 Cu3 Te2 O16\n1.0\n5.736534 0.000000 0.000000\n-2.822976 5.095936 0.000000\n-0.007593 -0.493507 9.190961\nCo Cu Te O\n3 3 2 16\ndirect\n0.829866 0.658366 0.786370 Co\n0.660370 0.830781 0.286733 Co\n0.165798 0.825675 0.289819 Co\n0.825825 0.160055 0.787574 Cu\n0.329379 0.163170 0.787865 Cu\n0.166654 0.333443 0.287312 Cu\n0.676255 0.349121 0.511760 Te\n0.335166 0.659119 0.011275 Te\n0.829122 0.162522 0.408729 O\n0.512620 0.046313 0.651307 O\n0.668158 0.348038 0.879163 O\n0.990792 0.977432 0.695644 O\n0.991173 0.985467 0.194825 O\n0.326596 0.166983 0.403193 O\n0.977905 0.504136 0.656389 O\n0.541427 0.525715 0.646518 O\n0.156860 0.309544 0.908599 O\n0.842084 0.677050 0.398400 O\n0.501079 0.527614 0.155593 O\n0.036793 0.518448 0.160118 O\n0.340654 0.676387 0.385427 O\n0.660904 0.823042 0.908117 O\n0.480347 0.959659 0.168401 O\n0.154375 0.811920 0.915146 O\n",
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"formula_full": "Co3 Cu3 Te2 O16",
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{
"id": "mp-862895",
"created_at": "2022-09-04T14:39:17.597065Z",
"structure_string": "Er2 Zn1 Ru1\n1.0\n0.000000 3.446877 3.446877\n3.446877 0.000000 3.446877\n3.446877 3.446877 0.000000\nEr Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "mp-775925",
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"structure_string": "Li16 Sb14 S38\n1.0\n5.159127 6.439962 0.000000\n-5.159127 6.439962 0.000000\n0.000000 2.019875 22.318114\nLi Sb S\n16 14 38\ndirect\n0.766043 0.005870 0.005272 Li\n0.005870 0.766043 0.505272 Li\n0.553568 0.754336 0.902723 Li\n0.754336 0.553568 0.402723 Li\n0.614331 0.609961 0.562897 Li\n0.609961 0.614331 0.062897 Li\n0.860864 0.298107 0.638970 Li\n0.298107 0.860864 0.138970 Li\n0.701893 0.139136 0.861030 Li\n0.139136 0.701893 0.361030 Li\n0.390039 0.385669 0.937103 Li\n0.385669 0.390039 0.437103 Li\n0.245664 0.446432 0.597277 Li\n0.446432 0.245664 0.097277 Li\n0.994130 0.233957 0.494728 Li\n0.233957 0.994130 0.994728 Li\n0.877143 0.701293 0.662250 Sb\n0.701293 0.877143 0.162250 Sb\n0.892854 0.394508 0.932169 Sb\n0.394508 0.892854 0.432169 Sb\n0.239784 0.897419 0.612717 Sb\n0.897419 0.239784 0.112717 Sb\n0.542204 0.457796 0.750000 Sb\n0.457796 0.542204 0.250000 Sb\n0.102581 0.760216 0.887283 Sb\n0.760216 0.102581 0.387283 Sb\n0.605492 0.107146 0.567831 Sb\n0.107146 0.605492 0.067831 Sb\n0.298707 0.122857 0.837750 Sb\n0.122857 0.298707 0.337750 Sb\n0.938549 0.009205 0.583406 S\n0.009205 0.938549 0.083406 S\n0.912001 0.842521 0.788877 S\n0.843698 0.689457 0.962350 S\n0.842521 0.912001 0.288877 S\n0.689457 0.843698 0.462350 S\n0.926402 0.535868 0.572677 S\n0.535868 0.926402 0.072677 S\n0.535331 0.846178 0.642536 S\n0.846178 0.535331 0.142536 S\n0.844043 0.451803 0.732107 S\n0.451803 0.844043 0.232107 S\n0.349974 0.815936 0.821016 S\n0.815936 0.349974 0.321016 S\n0.634512 0.452446 0.872604 S\n0.452446 0.634512 0.372604 S\n0.313974 0.703088 0.525496 S\n0.931647 0.068353 0.750000 S\n0.296912 0.686026 0.974504 S\n0.703088 0.313974 0.025496 S\n0.068353 0.931647 0.250000 S\n0.686026 0.296912 0.474504 S\n0.547554 0.365488 0.627396 S\n0.365488 0.547554 0.127396 S\n0.184064 0.650026 0.678984 S\n0.650026 0.184064 0.178984 S\n0.548197 0.155957 0.767893 S\n0.155957 0.548197 0.267893 S\n0.153822 0.464669 0.857464 S\n0.464669 0.153822 0.357464 S\n0.464132 0.073598 0.927323 S\n0.073598 0.464132 0.427323 S\n0.310543 0.156302 0.537650 S\n0.157479 0.087999 0.711123 S\n0.156302 0.310543 0.037650 S\n0.087999 0.157479 0.211123 S\n0.990795 0.061451 0.916594 S\n0.061451 0.990795 0.416594 S\n",
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{
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"created_at": "2022-09-04T14:39:17.608139Z",
"structure_string": "Mn6 O3 F9\n1.0\n3.374694 -3.534577 0.000000\n3.374694 3.534577 0.000000\n0.000000 0.000000 9.493032\nMn O F\n6 3 9\ndirect\n0.957501 0.957501 0.000000 Mn\n0.028939 0.028939 0.333027 Mn\n0.028939 0.028939 0.666973 Mn\n0.492130 0.492130 0.832852 Mn\n0.492130 0.492130 0.167148 Mn\n0.498963 0.498963 0.500000 Mn\n0.324841 0.324841 0.333936 O\n0.324841 0.324841 0.666064 O\n0.660274 0.660274 0.000000 O\n0.788615 0.195268 0.167642 F\n0.821272 0.212042 0.500000 F\n0.788615 0.195268 0.832358 F\n0.275045 0.275045 0.000000 F\n0.707659 0.707659 0.339910 F\n0.707659 0.707659 0.660090 F\n0.195268 0.788615 0.167642 F\n0.212042 0.821272 0.500000 F\n0.195268 0.788615 0.832358 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0226078017975615,
"density_atomic": 0.07948143841323382,
"volume": 226.4679698726107,
"volume_molar": 7.57678884557945,
"formula_full": "Mn6 O3 F9",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -134.32795874,
"energy_per_atom": -7.462664374444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.10095874,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0030094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.456000Z",
"spacegroup": 38
},
{
"id": "mp-28711",
"created_at": "2022-09-04T14:39:17.621894Z",
"structure_string": "Sb8 S8 O4\n1.0\n6.060551 0.000000 0.000000\n-2.798464 7.747857 0.000000\n-2.722339 -3.181410 10.251693\nSb S O\n8 8 4\ndirect\n0.341254 0.353946 0.089705 Sb\n0.658746 0.646054 0.910295 Sb\n0.375412 0.873570 0.137029 Sb\n0.624588 0.126430 0.862971 Sb\n0.981007 0.338526 0.371527 Sb\n0.018993 0.661474 0.628473 Sb\n0.955857 0.830799 0.368679 Sb\n0.044143 0.169201 0.631321 Sb\n0.769021 0.477644 0.085705 S\n0.230979 0.522356 0.914295 S\n0.768203 0.949388 0.087276 S\n0.231797 0.050612 0.912724 S\n0.489105 0.809552 0.708958 S\n0.510895 0.190448 0.291042 S\n0.510832 0.290354 0.699503 S\n0.489168 0.709646 0.300497 S\n0.928384 0.587021 0.429719 O\n0.071616 0.412979 0.570281 O\n0.972011 0.103052 0.433491 O\n0.027989 0.896948 0.566509 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb",
"density": 4.465751945997382,
"density_atomic": 0.04154709822934004,
"volume": 481.38139250062596,
"volume_molar": 14.49473252441789,
"formula_full": "Sb8 S8 O4",
"formula_reduced": "Sb2S2O",
"formula_anonymous": "AB2C2",
"energy": -104.91979149,
"energy_per_atom": -5.245989574499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.14779149,
"band_gap": 1.2374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.252000Z",
"spacegroup": 2
},
{
"id": "mp-734053",
"created_at": "2022-09-04T14:39:17.625050Z",
"structure_string": "Mn4 Se12 O32\n1.0\n13.018293 0.000000 0.000000\n0.000000 7.203576 0.000000\n0.000000 6.882864 7.596026\nMn Se O\n4 12 32\ndirect\n0.827730 0.873758 0.938627 Mn\n0.672270 0.873758 0.438627 Mn\n0.172270 0.126242 0.061373 Mn\n0.327730 0.126242 0.561373 Mn\n0.695307 0.332329 0.555079 Se\n0.804693 0.332329 0.055079 Se\n0.304693 0.667671 0.444921 Se\n0.195307 0.667671 0.944921 Se\n0.863120 0.995854 0.565567 Se\n0.636880 0.995854 0.065567 Se\n0.136880 0.004146 0.434433 Se\n0.363120 0.004146 0.934433 Se\n0.991832 0.682940 0.244965 Se\n0.508168 0.682940 0.744965 Se\n0.008168 0.317060 0.755035 Se\n0.491832 0.317060 0.255035 Se\n0.750127 0.578557 0.017988 O\n0.749873 0.578557 0.517988 O\n0.249873 0.421443 0.982012 O\n0.250127 0.421443 0.482012 O\n0.709580 0.077114 0.776122 O\n0.790420 0.077114 0.276122 O\n0.290420 0.922886 0.223878 O\n0.209580 0.922886 0.723878 O\n0.903192 0.890108 0.766056 O\n0.596808 0.890108 0.266056 O\n0.096808 0.109892 0.233944 O\n0.403192 0.109892 0.733944 O\n0.748851 0.829550 0.122563 O\n0.751149 0.829550 0.622563 O\n0.251149 0.170450 0.877437 O\n0.248851 0.170450 0.377437 O\n0.432196 0.347030 0.397696 O\n0.067804 0.347030 0.897696 O\n0.567804 0.652970 0.602304 O\n0.932196 0.652970 0.102304 O\n0.106247 0.844906 0.115204 O\n0.393753 0.844906 0.615204 O\n0.893753 0.155094 0.884796 O\n0.606247 0.155094 0.384796 O\n0.533311 0.610186 0.105200 O\n0.966689 0.610186 0.605200 O\n0.466689 0.389814 0.894800 O\n0.033311 0.389814 0.394800 O\n0.308372 0.699826 0.035487 O\n0.191628 0.699826 0.535487 O\n0.691628 0.300174 0.964513 O\n0.808372 0.300174 0.464513 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.914502711049547,
"density_atomic": 0.0673833518696778,
"volume": 712.3421241026122,
"volume_molar": 8.937134459631915,
"formula_full": "Mn4 Se12 O32",
"formula_reduced": "MnSe3O8",
"formula_anonymous": "AB3C8",
"energy": -300.18887554,
"energy_per_atom": -6.253934907083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.53287554,
"band_gap": 0.7225999999999999,
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"is_magnetic": true,
"total_magnetization": 12.0043483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.802000Z",
"spacegroup": 14
}
]
}