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{
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{
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"structure_string": "Ca16 Te4 N16\n1.0\n11.889376 0.000000 0.000000\n0.000000 3.614111 0.000000\n0.000000 0.000000 16.095929\nCa Te N\n16 4 16\ndirect\n0.091893 0.250000 0.168840 Ca\n0.591893 0.250000 0.331160 Ca\n0.908107 0.750000 0.831160 Ca\n0.408107 0.750000 0.668840 Ca\n0.877774 0.250000 0.044971 Ca\n0.377774 0.250000 0.455029 Ca\n0.122226 0.750000 0.955029 Ca\n0.622226 0.750000 0.544971 Ca\n0.411469 0.250000 0.891039 Ca\n0.911469 0.250000 0.608961 Ca\n0.588531 0.750000 0.108961 Ca\n0.088531 0.750000 0.391039 Ca\n0.190168 0.250000 0.771716 Ca\n0.690168 0.250000 0.728284 Ca\n0.809832 0.750000 0.228284 Ca\n0.309832 0.750000 0.271716 Ca\n0.353058 0.250000 0.096467 Te\n0.853058 0.250000 0.403533 Te\n0.646942 0.750000 0.903533 Te\n0.146942 0.750000 0.596467 Te\n0.724815 0.250000 0.132670 N\n0.224815 0.250000 0.367330 N\n0.275185 0.750000 0.867330 N\n0.775185 0.750000 0.632670 N\n0.045938 0.250000 0.859662 N\n0.545938 0.250000 0.640338 N\n0.954062 0.750000 0.140338 N\n0.454062 0.750000 0.359662 N\n0.972916 0.250000 0.922245 N\n0.472916 0.250000 0.577755 N\n0.027084 0.750000 0.077755 N\n0.527084 0.750000 0.422245 N\n0.666249 0.250000 0.205308 N\n0.166249 0.250000 0.294692 N\n0.333751 0.750000 0.794692 N\n0.833751 0.750000 0.705308 N\n",
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"formula_full": "Ca16 Te4 N16",
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{
"id": "mp-760331",
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"structure_string": "Li16 Co2 O8 F4\n1.0\n2.836287 -4.846501 0.000000\n2.836287 4.846501 0.000000\n0.000000 0.000000 10.846892\nLi Co O F\n16 2 8 4\ndirect\n0.188424 0.188424 0.273239 Li\n0.097691 0.097691 0.628093 Li\n0.902309 0.902309 0.128093 Li\n0.811576 0.811576 0.773239 Li\n0.829866 0.154705 0.903483 Li\n0.845295 0.170134 0.403483 Li\n0.502514 0.806861 0.263893 Li\n0.505640 0.878347 0.637506 Li\n0.494360 0.121653 0.137506 Li\n0.193139 0.497486 0.763893 Li\n0.497486 0.193139 0.763893 Li\n0.121653 0.494360 0.137506 Li\n0.170134 0.845295 0.403483 Li\n0.154705 0.829866 0.903483 Li\n0.878347 0.505640 0.637506 Li\n0.806861 0.502514 0.263893 Li\n0.528317 0.528317 0.003863 Co\n0.471683 0.471683 0.503863 Co\n0.162838 0.162838 0.451486 O\n0.837162 0.837162 0.951486 O\n0.833572 0.171671 0.719130 O\n0.513609 0.513609 0.681276 O\n0.486391 0.486391 0.181276 O\n0.828329 0.166428 0.219130 O\n0.166428 0.828329 0.219130 O\n0.171671 0.833572 0.719130 O\n0.507894 0.843626 0.449867 F\n0.156374 0.492106 0.949867 F\n0.492106 0.156374 0.949867 F\n0.843626 0.507894 0.449867 F\n",
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"formula_full": "Li16 Co2 O8 F4",
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"spacegroup": 36
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{
"id": "mp-862677",
"created_at": "2022-09-04T14:45:36.842594Z",
"structure_string": "Li1 Ho1 Tl2\n1.0\n0.000000 3.667784 3.667784\n3.667784 0.000000 3.667784\n3.667784 3.667784 0.000000\nLi Ho Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Li1 Ho1 Tl2",
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{
"id": "mp-1219183",
"created_at": "2022-09-04T14:45:36.845656Z",
"structure_string": "Sm2 Si3 Pt1\n1.0\n-2.028817 2.095436 7.174559\n2.028817 -2.095436 7.174559\n2.028817 2.095436 -7.174559\nSm Si Pt\n2 3 1\ndirect\n0.129643 0.129643 0.000000 Sm\n0.370686 0.870686 0.500000 Sm\n0.705039 0.705039 0.000000 Si\n0.540560 0.540560 0.000000 Si\n0.794554 0.294554 0.500000 Si\n0.959518 0.459518 0.500000 Pt\n",
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{
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"structure_string": "Nd1 Se1\n1.0\n0.000000 2.992288 2.992288\n2.992288 0.000000 2.992288\n2.992288 2.992288 0.000000\nNd Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "B12 C3\n1.0\n4.348522 -2.822950 0.000000\n4.348522 2.822950 0.000000\n2.515934 0.000000 4.533075\nB C\n12 3\ndirect\n0.806472 0.308610 0.806472 B\n0.806472 0.806472 0.308610 B\n0.308610 0.806472 0.806472 B\n0.193528 0.691390 0.193528 B\n0.193528 0.193528 0.691390 B\n0.691390 0.193528 0.193528 B\n0.993830 0.670427 0.993830 B\n0.993830 0.993830 0.670427 B\n0.670427 0.993830 0.993830 B\n0.006170 0.329573 0.006170 B\n0.006170 0.006170 0.329573 B\n0.329573 0.006170 0.006170 B\n0.610189 0.610189 0.610189 C\n0.389811 0.389811 0.389811 C\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Cr2 As1 Se1\n1.0\n1.937635 -3.356082 0.000000\n1.937635 3.356082 0.000000\n0.000000 0.000000 4.854822\nCr As Se\n2 1 1\ndirect\n0.000000 0.000000 0.728632 Cr\n0.000000 0.000000 0.271368 Cr\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.000000 Se\n",
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{
"id": "mp-1176141",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903078 0.000000 0.000000\n-0.146226 5.107720 0.000000\n-1.025594 -1.054986 19.361946\nLi Mn Co O\n9 2 5 16\ndirect\n0.058626 0.666076 0.115138 Li\n0.689528 0.557351 0.377790 Li\n0.312636 0.433136 0.626004 Li\n0.937014 0.329536 0.881015 Li\n0.548236 0.187087 0.116951 Li\n0.188945 0.069500 0.377455 Li\n0.810044 0.939423 0.627119 Li\n0.447144 0.816110 0.877847 Li\n0.500129 0.497955 0.999951 Li\n0.000396 0.999651 0.999910 Mn\n0.624361 0.874823 0.250127 Mn\n0.249273 0.750150 0.500692 Co\n0.876028 0.625404 0.750353 Co\n0.123250 0.374669 0.248984 Co\n0.751636 0.249568 0.500089 Co\n0.375522 0.125958 0.750531 Co\n0.518915 0.858695 0.055756 O\n0.139952 0.734971 0.306552 O\n0.776157 0.582891 0.555379 O\n0.422344 0.478467 0.807705 O\n0.032883 0.314418 0.059782 O\n0.655263 0.200254 0.306885 O\n0.314385 0.092240 0.557101 O\n0.921711 0.979658 0.806483 O\n0.593480 0.553112 0.193936 O\n0.186059 0.409348 0.441234 O\n0.831746 0.273482 0.691612 O\n0.483908 0.141375 0.944818 O\n0.110747 0.011941 0.195935 O\n0.721707 0.914417 0.443959 O\n0.329447 0.771806 0.691078 O\n0.968527 0.686527 0.941828 O\n",
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{
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"created_at": "2022-09-04T14:45:36.756183Z",
"structure_string": "Cd2 Co4 O8\n1.0\n0.000000 4.230042 4.230042\n4.230042 0.000000 4.230042\n4.230042 4.230042 0.000000\nCd Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.125000 0.625000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.896132 0.896132 0.896132 O\n0.353868 0.353868 0.938395 O\n0.311605 0.896132 0.896132 O\n0.896132 0.311605 0.896132 O\n0.353868 0.353868 0.353868 O\n0.896132 0.896132 0.311605 O\n0.938395 0.353868 0.353868 O\n0.353868 0.938395 0.353868 O\n",
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{
"id": "mp-776095",
"created_at": "2022-09-04T14:45:36.766010Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.546964 0.000000 0.000000\n0.010454 5.453336 0.000000\n0.005943 0.470238 7.521835\nMn O F\n6 10 2\ndirect\n0.502042 0.489213 0.000539 Mn\n0.525855 0.842002 0.662150 Mn\n0.495314 0.166790 0.337026 Mn\n0.992242 0.323759 0.669059 Mn\n0.989996 0.663668 0.321301 Mn\n0.988232 0.013048 0.010040 Mn\n0.806201 0.370572 0.433773 O\n0.810154 0.036888 0.774693 O\n0.805824 0.705024 0.097749 O\n0.690116 0.200970 0.106958 O\n0.695157 0.538836 0.766948 O\n0.699243 0.871538 0.431802 O\n0.308388 0.128555 0.566955 O\n0.307133 0.461556 0.231495 O\n0.197134 0.957812 0.230557 O\n0.190883 0.294933 0.899233 O\n0.300584 0.801576 0.895648 F\n0.195500 0.633264 0.564073 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.697448328862082,
"density_atomic": 0.09650835874557159,
"volume": 186.51234187345406,
"volume_molar": 6.240019867995458,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.14721519,
"energy_per_atom": -7.952623066111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.34521519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.631000Z",
"spacegroup": 1
},
{
"id": "mp-510568",
"created_at": "2022-09-04T14:45:36.766097Z",
"structure_string": "V4 O10\n1.0\n3.614380 0.000000 0.000000\n0.000000 6.374988 0.000000\n0.000000 0.025807 7.303029\nV O\n4 10\ndirect\n0.750000 0.808093 0.902473 V\n0.250000 0.191907 0.097527 V\n0.750000 0.261787 0.722298 V\n0.250000 0.738213 0.277702 V\n0.750000 0.738711 0.193336 O\n0.250000 0.261289 0.806664 O\n0.750000 0.320518 0.509412 O\n0.250000 0.679482 0.490588 O\n0.250000 0.437875 0.176818 O\n0.750000 0.562125 0.823182 O\n0.750000 0.144513 0.030917 O\n0.250000 0.855487 0.969083 O\n0.250000 0.035225 0.295790 O\n0.750000 0.964775 0.704210 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.589614670078475,
"density_atomic": 0.08319779732455893,
"volume": 168.273685724939,
"volume_molar": 7.238341583139896,
"formula_full": "V4 O10",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -117.44266521000002,
"energy_per_atom": -8.388761800714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.77266521,
"band_gap": 1.4863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.983000Z",
"spacegroup": 11
}
]
}