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{
"id": "mp-14563",
"created_at": "2022-09-04T14:48:08.764069Z",
"structure_string": "Na2 Ca6 Ir2 O12\n1.0\n4.622753 -4.663626 0.000000\n4.622753 4.663626 0.000000\n-0.082106 0.000000 6.566012\nNa Ca Ir O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.750000 0.104528 0.395472 Ca\n0.395472 0.750000 0.104528 Ca\n0.104528 0.395472 0.750000 Ca\n0.250000 0.895472 0.604528 Ca\n0.604528 0.250000 0.895472 Ca\n0.895472 0.604528 0.250000 Ca\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.432119 0.208525 0.558134 O\n0.558134 0.432119 0.208525 O\n0.208525 0.558134 0.432119 O\n0.067881 0.941866 0.291475 O\n0.291475 0.067881 0.941866 O\n0.941866 0.291475 0.067881 O\n0.567881 0.791475 0.441866 O\n0.441866 0.567881 0.791475 O\n0.791475 0.441866 0.567881 O\n0.932119 0.058134 0.708525 O\n0.058134 0.708525 0.932119 O\n0.708525 0.932119 0.058134 O\n",
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{
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"structure_string": "Nd4 Cr4 S12\n1.0\n3.790126 0.000000 0.000000\n0.000000 7.803701 0.000000\n0.000000 0.000000 13.040862\nNd Cr S\n4 4 12\ndirect\n0.250000 0.088999 0.827858 Nd\n0.750000 0.911001 0.172142 Nd\n0.250000 0.588999 0.672142 Nd\n0.750000 0.411001 0.327858 Nd\n0.250000 0.337235 0.051305 Cr\n0.750000 0.662765 0.948695 Cr\n0.250000 0.837235 0.448695 Cr\n0.750000 0.162765 0.551305 Cr\n0.250000 0.489761 0.893890 S\n0.750000 0.510239 0.106110 S\n0.250000 0.989761 0.606110 S\n0.750000 0.010239 0.393890 S\n0.250000 0.340705 0.494130 S\n0.750000 0.659295 0.505870 S\n0.250000 0.840705 0.005870 S\n0.750000 0.159295 0.994130 S\n0.750000 0.306360 0.712625 S\n0.250000 0.693640 0.287375 S\n0.750000 0.806360 0.787375 S\n0.250000 0.193640 0.212625 S\n",
"nsites": 20,
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"elements": [
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"volume": 385.7097065171596,
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"formula_full": "Nd4 Cr4 S12",
"formula_reduced": "NdCrS3",
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"updated_at": "2021-11-28T01:38:52.327000Z",
"spacegroup": 62
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{
"id": "mp-774642",
"created_at": "2022-09-04T14:48:22.084540Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.488747 0.000000 0.000000\n-2.112107 8.281869 0.000000\n-3.061335 -3.998659 8.910674\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.247497 0.242004 0.240885 Na\n0.492193 0.006113 0.254542 Na\n0.981605 0.506574 0.248217 Na\n0.515547 0.010057 0.755344 Na\n0.994978 0.491117 0.750633 Na\n0.240682 0.245289 0.753203 Na\n0.760284 0.764028 0.754141 Na\n0.469948 0.701190 0.930346 Na\n0.935843 0.181466 0.351390 Mn\n0.451164 0.690949 0.349911 Mn\n0.557144 0.307499 0.649421 Mn\n0.059679 0.808354 0.644876 Mn\n0.191443 0.944220 0.421066 P\n0.688512 0.433636 0.420497 P\n0.312622 0.564901 0.576571 P\n0.809416 0.057287 0.579954 P\n0.767789 0.020952 0.070278 C\n0.277170 0.530573 0.074270 C\n0.721590 0.472834 0.924416 C\n0.224317 0.971999 0.924722 C\n0.295923 0.040515 0.065168 O\n0.799577 0.548623 0.061913 O\n0.422356 0.675269 0.145871 O\n0.917502 0.161696 0.146193 O\n0.698724 0.963532 0.150774 O\n0.221728 0.473984 0.162641 O\n0.271542 0.841139 0.326171 O\n0.087479 0.032160 0.334923 O\n0.774287 0.327123 0.331346 O\n0.573603 0.503047 0.324994 O\n0.167363 0.420343 0.425968 O\n0.559848 0.300923 0.457629 O\n0.067235 0.811951 0.459481 O\n0.660468 0.916944 0.428729 O\n0.339009 0.090345 0.574992 O\n0.447671 0.696639 0.543865 O\n0.943156 0.190341 0.546133 O\n0.834077 0.582262 0.571706 O\n0.236738 0.674225 0.675270 O\n0.418177 0.490602 0.677095 O\n0.736553 0.167170 0.678116 O\n0.917445 0.974909 0.669481 O\n0.769679 0.523997 0.827553 O\n0.282710 0.030129 0.837693 O\n0.572683 0.328490 0.852566 O\n0.077954 0.825566 0.848379 O\n0.698020 0.946932 0.927013 O\n0.207235 0.460367 0.932093 O\n",
"nsites": 48,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.713271271530027,
"density_atomic": 0.07662292656090461,
"volume": 626.4443575102375,
"volume_molar": 7.859450206738361,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
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"updated_at": "2021-11-28T01:39:04.097000Z",
"spacegroup": 1
},
{
"id": "mp-757177",
"created_at": "2022-09-04T14:48:21.903668Z",
"structure_string": "Li12 Cu2 S8\n1.0\n7.990974 0.000000 0.000000\n0.000000 7.990974 0.000000\n0.000000 0.000000 5.678244\nLi Cu S\n12 2 8\ndirect\n0.276648 0.276648 0.500000 Li\n0.723352 0.276648 0.500000 Li\n0.000000 0.500000 0.453713 Li\n0.000000 0.500000 0.953713 Li\n0.276648 0.723352 0.500000 Li\n0.723352 0.723352 0.500000 Li\n0.776648 0.776648 0.000000 Li\n0.223352 0.776648 0.000000 Li\n0.500000 0.000000 0.046287 Li\n0.500000 0.000000 0.546287 Li\n0.776648 0.223352 0.000000 Li\n0.223352 0.223352 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.255215 0.703454 S\n0.755215 0.500000 0.203454 S\n0.244785 0.500000 0.203454 S\n0.000000 0.744785 0.703454 S\n0.500000 0.755215 0.796546 S\n0.744785 0.000000 0.296546 S\n0.255215 0.000000 0.296546 S\n0.500000 0.244785 0.796546 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Cu-Li-S",
"density": 2.1382732658169386,
"density_atomic": 0.060674917559065504,
"volume": 362.58804931351665,
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"formula_full": "Li12 Cu2 S8",
"formula_reduced": "Li6CuS4",
"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:39:33.109000Z",
"spacegroup": 137
},
{
"id": "mp-20373",
"created_at": "2022-09-04T14:48:19.857782Z",
"structure_string": "Co12 B4\n1.0\n4.408027 0.000000 0.000000\n0.000000 5.150889 0.000000\n0.000000 0.000000 6.618872\nCo B\n12 4\ndirect\n0.650208 0.815819 0.940703 Co\n0.150208 0.684181 0.059297 Co\n0.849792 0.315819 0.559297 Co\n0.349792 0.184181 0.440703 Co\n0.865927 0.024247 0.250000 Co\n0.365927 0.475753 0.750000 Co\n0.634073 0.524247 0.250000 Co\n0.134073 0.975753 0.750000 Co\n0.650208 0.815819 0.559297 Co\n0.150208 0.684181 0.440703 Co\n0.849792 0.315819 0.940703 Co\n0.349792 0.184181 0.059297 Co\n0.561711 0.120352 0.750000 B\n0.061711 0.379648 0.250000 B\n0.938289 0.620352 0.750000 B\n0.438289 0.879648 0.250000 B\n",
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"density_atomic": 0.10646566303479964,
"volume": 150.28319501255723,
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"formula_full": "Co12 B4",
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},
{
"id": "mp-1247433",
"created_at": "2022-09-04T14:48:08.793841Z",
"structure_string": "Ba6 Ni6 N10\n1.0\n6.279599 -0.004326 -0.199882\n-0.723783 7.362569 -0.344989\n-2.453925 -3.388209 8.424395\nBa Ni N\n6 6 10\ndirect\n0.788409 0.375769 0.588073 Ba\n0.211591 0.624231 0.411927 Ba\n0.660992 0.857210 0.886614 Ba\n0.339008 0.142790 0.113386 Ba\n0.672257 0.679159 0.215506 Ba\n0.327743 0.320841 0.784494 Ba\n0.921793 0.327356 0.982560 Ni\n0.078207 0.672644 0.017440 Ni\n0.768020 0.940569 0.609099 Ni\n0.231980 0.059431 0.390901 Ni\n0.053196 0.839789 0.748723 Ni\n0.946804 0.160211 0.251277 Ni\n0.971282 0.090479 0.825695 N\n0.028718 0.909521 0.174305 N\n0.857960 0.703692 0.531745 N\n0.142040 0.296308 0.468255 N\n0.776913 0.505891 0.905461 N\n0.223087 0.494109 0.094539 N\n0.482052 0.051510 0.567355 N\n0.517948 0.948490 0.432645 N\n0.212903 0.736595 0.880300 N\n0.787097 0.263405 0.119700 N\n",
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"formula_full": "Ba6 Ni6 N10",
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{
"id": "mp-676036",
"created_at": "2022-09-04T14:48:18.728005Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n-3.938216 3.938216 2.607380\n3.938216 -3.938216 2.607380\n3.938216 3.938216 -2.607380\nBa Fe S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.402911 0.902911 0.805823 S\n0.597089 0.402911 0.500000 S\n0.902911 0.097089 0.500000 S\n0.097089 0.597089 0.194177 S\n",
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{
"id": "mp-759132",
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"structure_string": "Li6 V6 O10 F6\n1.0\n4.237002 -4.215089 0.063117\n4.237042 0.063197 -4.215576\n4.231323 4.083686 8.362833\nLi V O F\n6 6 10 6\ndirect\n0.865049 0.245815 0.380814 Li\n0.364967 0.245782 0.880864 Li\n0.936524 0.620645 0.684112 Li\n0.436555 0.620582 0.184027 Li\n0.688184 0.626048 0.937869 Li\n0.188184 0.625952 0.437764 Li\n0.936702 0.123065 0.678049 V\n0.436892 0.123250 0.178209 V\n0.445004 0.614748 0.678060 V\n0.945149 0.615033 0.178260 V\n0.005660 0.005279 0.999678 V\n0.505613 0.005165 0.499603 V\n0.802015 0.384262 0.581894 O\n0.301976 0.384076 0.081826 O\n0.574454 0.880247 0.305738 O\n0.074462 0.880366 0.805884 O\n0.812352 0.876827 0.064246 O\n0.312258 0.876665 0.564246 O\n0.828623 0.376070 0.069026 O\n0.328918 0.375884 0.568852 O\n0.306985 0.897699 0.068996 O\n0.806810 0.897730 0.568770 O\n0.569142 0.380991 0.811662 F\n0.069185 0.381020 0.311637 F\n0.040744 0.370393 0.807464 F\n0.540885 0.370519 0.307535 F\n0.563297 0.847848 0.807442 F\n0.063410 0.848038 0.307475 F\n",
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"formula_full": "Li6 V6 O10 F6",
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"spacegroup": 8
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{
"id": "mp-770065",
"created_at": "2022-09-04T14:48:19.050930Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n7.148816 0.000000 0.000000\n0.000000 6.919700 0.000000\n0.000000 2.240559 9.314282\nGd Ti O\n8 4 20\ndirect\n0.873347 0.269716 0.029217 Gd\n0.626653 0.769716 0.029217 Gd\n0.860068 0.469713 0.360618 Gd\n0.639932 0.969713 0.360618 Gd\n0.360068 0.030287 0.639382 Gd\n0.139932 0.530287 0.639382 Gd\n0.373347 0.230284 0.970783 Gd\n0.126653 0.730284 0.970783 Gd\n0.405089 0.480004 0.299143 Ti\n0.094911 0.980004 0.299143 Ti\n0.905089 0.019996 0.700857 Ti\n0.594911 0.519996 0.700857 Ti\n0.138854 0.013000 0.104059 O\n0.614286 0.071539 0.109365 O\n0.361146 0.513000 0.104059 O\n0.885714 0.571539 0.109365 O\n0.918807 0.181675 0.280829 O\n0.305329 0.011124 0.396134 O\n0.581193 0.681675 0.280829 O\n0.571320 0.289622 0.384141 O\n0.194671 0.511124 0.396134 O\n0.928680 0.789622 0.384141 O\n0.071320 0.210378 0.615859 O\n0.805329 0.488876 0.603866 O\n0.428680 0.710378 0.615859 O\n0.418807 0.318325 0.719171 O\n0.694671 0.988876 0.603866 O\n0.081193 0.818325 0.719171 O\n0.114286 0.428461 0.890635 O\n0.638854 0.487000 0.895941 O\n0.385714 0.928461 0.890635 O\n0.861146 0.987000 0.895941 O\n",
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"density": 6.3770246736099,
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"volume": 460.755754449118,
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"formula_full": "Gd8 Ti4 O20",
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"energy": -364.27963292,
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{
"id": "mp-1223172",
"created_at": "2022-09-04T14:48:19.068893Z",
"structure_string": "La2 Ti3 Cu1 O10\n1.0\n-1.922420 1.922420 13.329768\n1.922420 -1.922420 13.329768\n1.922420 1.922420 -13.329768\nLa Ti Cu O\n2 3 1 10\ndirect\n0.832471 0.332471 0.500000 La\n0.667529 0.167529 0.500000 La\n0.089563 0.589563 0.500000 Ti\n0.410437 0.910437 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Cu\n0.021745 0.521745 0.500000 O\n0.478255 0.978255 0.500000 O\n0.604937 0.604937 0.000000 O\n0.106707 0.106707 0.000000 O\n0.893293 0.893293 0.000000 O\n0.395063 0.395063 0.000000 O\n0.176682 0.676682 0.500000 O\n0.323318 0.823318 0.500000 O\n0.749815 0.749815 0.000000 O\n0.250185 0.250185 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"La",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Ti",
"density": 5.434972072227832,
"density_atomic": 0.08119716171579726,
"volume": 197.05122275089488,
"volume_molar": 7.416688752100021,
"formula_full": "La2 Ti3 Cu1 O10",
"formula_reduced": "La2Ti3CuO10",
"formula_anonymous": "AB2C3D10",
"energy": -140.05066236000002,
"energy_per_atom": -8.753166397500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.18066236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0007884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.080000Z",
"spacegroup": 119
},
{
"id": "mp-1028140",
"created_at": "2022-09-04T14:48:08.845402Z",
"structure_string": "Y1 Mg14 Mn1\n1.0\n6.452366 0.051271 0.000000\n-3.181781 5.511005 0.000000\n0.000000 0.000000 10.279132\nY Mg Mn\n1 14 1\ndirect\n0.160005 0.830002 0.125000 Y\n0.165214 0.332606 0.625000 Mg\n0.166919 0.833459 0.625000 Mg\n0.657364 0.337579 0.125000 Mg\n0.666148 0.331431 0.625000 Mg\n0.657364 0.819784 0.125000 Mg\n0.666148 0.834716 0.625000 Mg\n0.332944 0.172428 0.375809 Mg\n0.332944 0.172428 0.874191 Mg\n0.332944 0.660518 0.375809 Mg\n0.332944 0.660518 0.874191 Mg\n0.842111 0.171056 0.363704 Mg\n0.842111 0.171056 0.886296 Mg\n0.831446 0.665723 0.382140 Mg\n0.831446 0.665723 0.867860 Mg\n0.181948 0.340974 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Y",
"density": 2.189286299255509,
"density_atomic": 0.04357384623339458,
"volume": 367.1927402116215,
"volume_molar": 13.820539797528108,
"formula_full": "Y1 Mg14 Mn1",
"formula_reduced": "YMg14Mn",
"formula_anonymous": "ABC14",
"energy": -37.28208933,
"energy_per_atom": -2.330130583125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.28208933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.973733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.676000Z",
"spacegroup": 38
},
{
"id": "mp-1003735",
"created_at": "2022-09-04T14:48:22.319118Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n2.849653 5.021087 0.000000\n-2.849653 5.021087 0.000000\n0.000000 0.068393 10.901581\nMg Mn O\n4 8 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.987561 0.012439 0.250000 Mg\n0.012439 0.987561 0.750000 Mg\n0.279753 0.776225 0.017652 Mn\n0.223775 0.720247 0.482348 Mn\n0.720247 0.223775 0.982348 Mn\n0.776225 0.279753 0.517652 Mn\n0.714466 0.731311 0.764487 Mn\n0.731311 0.714466 0.264487 Mn\n0.268689 0.285534 0.735513 Mn\n0.285534 0.268689 0.235513 Mn\n0.914282 0.886329 0.079134 O\n0.886329 0.914282 0.579134 O\n0.374371 0.403051 0.065981 O\n0.403051 0.374371 0.565981 O\n0.378226 0.903876 0.183040 O\n0.378185 0.920685 0.672139 O\n0.920685 0.378185 0.172139 O\n0.903876 0.378226 0.683040 O\n0.625629 0.596949 0.934019 O\n0.596949 0.625629 0.434019 O\n0.085718 0.113671 0.920866 O\n0.113671 0.085718 0.420866 O\n0.079315 0.621815 0.827861 O\n0.096124 0.621774 0.316960 O\n0.621774 0.096124 0.816960 O\n0.621815 0.079315 0.327861 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.219459614387738,
"density_atomic": 0.08975296898183979,
"volume": 311.9673958157907,
"volume_molar": 6.709684179047596,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.01500309,
"energy_per_atom": -7.964821538928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.67900309,
"band_gap": 1.1923999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9970327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.248000Z",
"spacegroup": 15
}
]
}