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{
"id": "mp-4026",
"created_at": "2022-09-04T14:40:18.139953Z",
"structure_string": "K1 Cr1 S2\n1.0\n7.155629 -1.837068 0.000000\n7.155629 1.837068 0.000000\n6.683998 0.000000 3.146748\nK Cr S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.725157 0.725157 0.725157 S\n0.274843 0.274843 0.274843 S\n",
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{
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"created_at": "2022-09-04T14:40:18.159651Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.919630 0.000000 0.000000\n0.000000 6.155768 0.000000\n0.000000 0.000000 10.670992\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.255831 0.085579 Mg\n0.000000 0.744169 0.085579 Mg\n0.000000 0.000000 0.333459 Mg\n0.500000 0.743120 0.412576 Mg\n0.500000 0.256880 0.412576 Mg\n0.500000 0.000000 0.167160 Mg\n0.000000 0.755831 0.585579 Mg\n0.000000 0.244169 0.585579 Mg\n0.000000 0.500000 0.833459 Mg\n0.500000 0.243120 0.912576 Mg\n0.500000 0.756880 0.912576 Mg\n0.500000 0.500000 0.667160 Mg\n0.000000 0.500000 0.329526 Mn\n0.000000 0.000000 0.829526 Mn\n0.500000 0.500000 0.173545 Zn\n0.500000 0.000000 0.673545 Zn\n",
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"formula_full": "Mg12 Mn2 Zn2",
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},
{
"id": "mp-1412440",
"created_at": "2022-09-04T14:40:18.164634Z",
"structure_string": "Ti4 Zn1 O8\n1.0\n1.480422 7.325383 0.000000\n-1.480422 7.325383 0.000000\n0.000000 6.216507 7.380695\nTi Zn O\n4 1 8\ndirect\n0.374954 0.374954 0.424932 Ti\n0.857735 0.857735 0.795468 Ti\n0.163303 0.163303 0.159625 Ti\n0.645602 0.645602 0.512551 Ti\n0.667877 0.667877 0.798849 Zn\n0.144073 0.144073 0.378568 O\n0.540896 0.540896 0.245525 O\n0.469810 0.469810 0.710202 O\n0.859784 0.859784 0.584172 O\n0.825925 0.825925 0.354087 O\n0.212680 0.212680 0.901707 O\n0.161099 0.161099 0.654569 O\n0.780538 0.780538 0.049099 O\n",
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"volume": 160.08222839283053,
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"formula_full": "Ti4 Zn1 O8",
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{
"id": "mp-3446",
"created_at": "2022-09-04T14:40:18.170844Z",
"structure_string": "Sr4 Tm8 O16\n1.0\n3.373030 0.000000 0.000000\n0.000000 10.071914 0.000000\n0.000000 0.000000 11.850697\nSr Tm O\n4 8 16\ndirect\n0.750000 0.253813 0.850312 Sr\n0.250000 0.746187 0.149688 Sr\n0.750000 0.753813 0.649688 Sr\n0.250000 0.246187 0.350312 Sr\n0.250000 0.578212 0.890618 Tm\n0.750000 0.421788 0.109382 Tm\n0.250000 0.078212 0.609382 Tm\n0.750000 0.921788 0.390618 Tm\n0.750000 0.926023 0.887772 Tm\n0.250000 0.073977 0.112228 Tm\n0.750000 0.426023 0.612228 Tm\n0.250000 0.573977 0.387772 Tm\n0.250000 0.575053 0.576170 O\n0.750000 0.424947 0.423830 O\n0.250000 0.075053 0.923830 O\n0.750000 0.924947 0.076170 O\n0.250000 0.482407 0.216409 O\n0.750000 0.517593 0.783591 O\n0.250000 0.982407 0.283591 O\n0.750000 0.017593 0.716409 O\n0.250000 0.877854 0.520520 O\n0.750000 0.122146 0.479480 O\n0.250000 0.377854 0.979480 O\n0.750000 0.622146 0.020520 O\n0.750000 0.709838 0.330105 O\n0.250000 0.290162 0.669895 O\n0.750000 0.209838 0.169895 O\n0.250000 0.790162 0.830105 O\n",
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],
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"density": 8.075571646153545,
"density_atomic": 0.06954756426176477,
"volume": 402.6021658301783,
"volume_molar": 8.659024688964985,
"formula_full": "Sr4 Tm8 O16",
"formula_reduced": "SrTm2O4",
"formula_anonymous": "AB2C4",
"energy": -228.35230748,
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{
"id": "mp-1211038",
"created_at": "2022-09-04T14:40:18.175249Z",
"structure_string": "Na24 Pr8 V16 O64\n1.0\n5.697515 0.000000 0.000000\n0.000000 14.316075 0.000000\n0.000000 0.000000 19.754285\nNa Pr V O\n24 8 16 64\ndirect\n0.022711 0.783339 0.506543 Na\n0.977289 0.216661 0.006543 Na\n0.977289 0.283339 0.506543 Na\n0.022711 0.716661 0.006543 Na\n0.017528 0.048255 0.852852 Na\n0.982472 0.951745 0.352852 Na\n0.982472 0.548255 0.852852 Na\n0.017528 0.451745 0.352852 Na\n0.012058 0.136378 0.673261 Na\n0.987942 0.863622 0.173261 Na\n0.987942 0.636378 0.673261 Na\n0.012058 0.363622 0.173261 Na\n0.531403 0.201815 0.767215 Na\n0.468597 0.798185 0.267215 Na\n0.468597 0.701815 0.767215 Na\n0.531403 0.298185 0.267215 Na\n0.457456 0.032290 0.611285 Na\n0.542544 0.967710 0.111285 Na\n0.542544 0.532290 0.611285 Na\n0.457456 0.467710 0.111285 Na\n0.505873 0.116709 0.947940 Na\n0.494127 0.883291 0.447940 Na\n0.494127 0.616709 0.947940 Na\n0.505873 0.383291 0.447940 Na\n0.074195 0.388559 0.696607 Pr\n0.925805 0.611441 0.196607 Pr\n0.925805 0.888559 0.696607 Pr\n0.074195 0.111441 0.196607 Pr\n0.437037 0.362932 0.926087 Pr\n0.562963 0.637068 0.426087 Pr\n0.562963 0.862932 0.926087 Pr\n0.437037 0.137068 0.426087 Pr\n0.036412 0.525194 0.518866 V\n0.963588 0.474806 0.018866 V\n0.963588 0.025194 0.518866 V\n0.036412 0.974806 0.018866 V\n0.015233 0.773447 0.847280 V\n0.984767 0.226553 0.347280 V\n0.984767 0.273447 0.847280 V\n0.015233 0.726553 0.347280 V\n0.526446 0.477688 0.776322 V\n0.473554 0.522312 0.276322 V\n0.473554 0.977688 0.776322 V\n0.526446 0.022312 0.276322 V\n0.544350 0.274399 0.603863 V\n0.455650 0.725601 0.103863 V\n0.455650 0.774399 0.603863 V\n0.544350 0.225601 0.103863 V\n0.414603 0.188177 0.652014 O\n0.585397 0.811823 0.152014 O\n0.585397 0.688177 0.652014 O\n0.414603 0.311823 0.152014 O\n0.299428 0.534132 0.733646 O\n0.700572 0.465868 0.233646 O\n0.700572 0.034132 0.733646 O\n0.299428 0.965868 0.233646 O\n0.109114 0.129664 0.501217 O\n0.890886 0.870336 0.001217 O\n0.890886 0.629664 0.501217 O\n0.109114 0.370336 0.001217 O\n0.204283 0.215935 0.892078 O\n0.795717 0.784065 0.392078 O\n0.795717 0.715935 0.892078 O\n0.204283 0.284065 0.392078 O\n0.339663 0.535954 0.501841 O\n0.660337 0.464046 0.001841 O\n0.660337 0.035954 0.501841 O\n0.339663 0.964046 0.001841 O\n0.090758 0.560323 0.969585 O\n0.909242 0.439677 0.469585 O\n0.909242 0.060323 0.969585 O\n0.090758 0.939677 0.469585 O\n0.204402 0.004943 0.738971 O\n0.795598 0.995057 0.238971 O\n0.795598 0.504943 0.738971 O\n0.204402 0.495057 0.238971 O\n0.394958 0.378641 0.620041 O\n0.605042 0.621359 0.120041 O\n0.605042 0.878641 0.620041 O\n0.394958 0.121359 0.120041 O\n0.461533 0.360158 0.772052 O\n0.538467 0.639842 0.272052 O\n0.538467 0.860158 0.772052 O\n0.461533 0.139842 0.272052 O\n0.054557 0.390488 0.851627 O\n0.945443 0.609512 0.351627 O\n0.945443 0.890488 0.851627 O\n0.054557 0.109512 0.351627 O\n0.155385 0.785949 0.624386 O\n0.844615 0.214051 0.124386 O\n0.844615 0.285949 0.624386 O\n0.155385 0.714051 0.124386 O\n0.012651 0.741905 0.761915 O\n0.987349 0.258095 0.261915 O\n0.987349 0.241905 0.761915 O\n0.012651 0.758095 0.261915 O\n0.468089 0.008618 0.861705 O\n0.531911 0.991382 0.361705 O\n0.531911 0.508618 0.861705 O\n0.468089 0.491382 0.361705 O\n0.016585 0.000849 0.604438 O\n0.983415 0.999151 0.104438 O\n0.983415 0.500849 0.604438 O\n0.016585 0.499151 0.104438 O\n0.711254 0.246725 0.882245 O\n0.288746 0.753275 0.382245 O\n0.288746 0.746725 0.882245 O\n0.711254 0.253275 0.382245 O\n0.529055 0.250130 0.517518 O\n0.470945 0.749870 0.017518 O\n0.470945 0.750130 0.517518 O\n0.529055 0.249870 0.017518 O\n",
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{
"id": "mp-758259",
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"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n2.986454 5.188037 0.000000\n-2.986454 5.188037 0.000000\n0.000000 0.301448 10.122613\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.658045 0.658045 0.088860 Li\n0.992168 0.992168 0.019130 Li\n0.007474 0.007474 0.511581 Li\n0.335275 0.335275 0.592155 Li\n0.352721 0.834121 0.781591 Ti\n0.834121 0.352721 0.781591 Ti\n0.173353 0.173353 0.278272 Ti\n0.831023 0.831023 0.797615 Cu\n0.168966 0.660981 0.284298 Cu\n0.660981 0.168966 0.284298 Cu\n0.676357 0.676357 0.496851 Te\n0.332303 0.332303 0.014959 Te\n0.346954 0.861397 0.392729 O\n0.511836 0.511836 0.686628 O\n0.659157 0.659157 0.891721 O\n0.001208 0.001208 0.708130 O\n0.000886 0.000886 0.203752 O\n0.861397 0.346954 0.392729 O\n0.480155 0.980761 0.666401 O\n0.980761 0.480155 0.666401 O\n0.168483 0.168483 0.905421 O\n0.846600 0.846600 0.412336 O\n0.029691 0.454188 0.136739 O\n0.454188 0.029691 0.136739 O\n0.330877 0.330877 0.380754 O\n0.173772 0.660090 0.917669 O\n0.471507 0.471507 0.145134 O\n0.660090 0.173772 0.917669 O\n",
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"formula_full": "Li4 Ti3 Cu3 Te2 O16",
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{
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{
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"structure_string": "Hf1 Nb4 C1 N4\n1.0\n-1.587697 1.587697 11.156753\n1.587697 -1.587697 11.156753\n1.587697 1.587697 -11.156753\nHf Nb C N\n1 4 1 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.400528 0.400528 0.000000 Nb\n0.799514 0.799514 0.000000 Nb\n0.200486 0.200486 0.000000 Nb\n0.599472 0.599472 0.000000 Nb\n0.500000 0.500000 0.000000 C\n0.899675 0.899675 0.000000 N\n0.299601 0.299601 0.000000 N\n0.700399 0.700399 0.000000 N\n0.100325 0.100325 0.000000 N\n",
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{
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{
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"created_at": "2022-09-04T14:40:18.245471Z",
"structure_string": "Mn2 In4 O8\n1.0\n0.000000 4.588591 4.588591\n4.588591 0.000000 4.588591\n4.588591 4.588591 0.000000\nMn In O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.383763 0.848712 0.383763 O\n0.866237 0.866237 0.866237 O\n0.848712 0.383763 0.383763 O\n0.383763 0.383763 0.848712 O\n0.866237 0.866237 0.401288 O\n0.401288 0.866237 0.866237 O\n0.383763 0.383763 0.383763 O\n0.866237 0.401288 0.866237 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"In",
"O"
],
"chemical_system": "In-Mn-O",
"density": 5.991052240496277,
"density_atomic": 0.07245360400348987,
"volume": 193.22710295164424,
"volume_molar": 8.311720090155807,
"formula_full": "Mn2 In4 O8",
"formula_reduced": "MnIn2O4",
"formula_anonymous": "AB2C4",
"energy": -96.90075261,
"energy_per_atom": -6.921482329285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.06875261,
"band_gap": 0.9815000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.986000Z",
"spacegroup": 227
},
{
"id": "mp-16250",
"created_at": "2022-09-04T14:40:24.998432Z",
"structure_string": "Th1 Si2 Au2\n1.0\n-2.172411 2.172411 5.147922\n2.172411 -2.172411 5.147922\n2.172411 2.172411 -5.147922\nTh Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.612979 0.612979 0.000000 Si\n0.387021 0.387021 0.000000 Si\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Si-Th",
"density": 11.655960796829683,
"density_atomic": 0.05145102944929351,
"volume": 97.17978539044871,
"volume_molar": 11.704606932957475,
"formula_full": "Th1 Si2 Au2",
"formula_reduced": "Th(SiAu)2",
"formula_anonymous": "AB2C2",
"energy": -27.43298558,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -27.57498558,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.289000Z",
"spacegroup": 139
},
{
"id": "mp-540716",
"created_at": "2022-09-04T14:40:18.212494Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.138782 0.000000 0.000000\n0.000000 5.874413 0.000000\n0.000000 0.000000 14.594848\nTa Mn O\n8 4 24\ndirect\n0.239251 0.675114 0.162748 Ta\n0.739251 0.824886 0.337252 Ta\n0.260749 0.675114 0.837252 Ta\n0.760749 0.824886 0.662748 Ta\n0.760749 0.324886 0.837252 Ta\n0.260749 0.175114 0.662748 Ta\n0.739251 0.324886 0.162748 Ta\n0.239251 0.175114 0.337252 Ta\n0.750000 0.829062 0.000000 Mn\n0.250000 0.670938 0.500000 Mn\n0.250000 0.170938 0.000000 Mn\n0.750000 0.329062 0.500000 Mn\n0.563399 0.598904 0.100259 O\n0.063399 0.901096 0.399741 O\n0.936601 0.598904 0.899741 O\n0.436601 0.901096 0.600259 O\n0.436601 0.401096 0.899741 O\n0.936601 0.098904 0.600259 O\n0.063399 0.401096 0.100259 O\n0.563399 0.098904 0.399741 O\n0.099191 0.879630 0.082076 O\n0.599191 0.620370 0.417924 O\n0.400809 0.879630 0.917924 O\n0.900809 0.620370 0.582076 O\n0.900809 0.120370 0.917924 O\n0.400809 0.379630 0.582076 O\n0.599191 0.120370 0.082076 O\n0.099191 0.379630 0.417924 O\n0.414740 0.870374 0.255332 O\n0.914740 0.629626 0.244668 O\n0.085260 0.870374 0.744668 O\n0.585260 0.629626 0.755332 O\n0.585260 0.129626 0.744668 O\n0.085260 0.370374 0.755332 O\n0.914740 0.129626 0.255332 O\n0.414740 0.370374 0.244668 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.731405262299396,
"density_atomic": 0.08171057260645466,
"volume": 440.57946054775545,
"volume_molar": 7.37008757606514,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.8329209,
"energy_per_atom": -10.050914469444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.6729209,
"band_gap": 2.0483,
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"is_magnetic": true,
"total_magnetization": 20.0029248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.568000Z",
"spacegroup": 60
}
]
}