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{
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"results": [
{
"id": "mp-28680",
"created_at": "2022-09-04T14:45:08.322779Z",
"structure_string": "K6 Ga6 Br24\n1.0\n7.298633 -11.500469 0.000000\n7.298633 11.500469 0.000000\n-10.822677 0.000000 8.270458\nK Ga Br\n6 6 24\ndirect\n0.882833 0.693371 0.097651 K\n0.097651 0.882833 0.693371 K\n0.693371 0.097651 0.882833 K\n0.193371 0.382833 0.597651 K\n0.597651 0.193371 0.382833 K\n0.382833 0.597651 0.193371 K\n0.872042 0.083896 0.687328 Ga\n0.687328 0.872042 0.083896 Ga\n0.083896 0.687328 0.872042 Ga\n0.583896 0.372042 0.187328 Ga\n0.187328 0.583896 0.372042 Ga\n0.372042 0.187328 0.583896 Ga\n0.963981 0.122006 0.904462 Br\n0.904462 0.963981 0.122006 Br\n0.122006 0.904462 0.963981 Br\n0.622006 0.463981 0.404462 Br\n0.404462 0.622006 0.463981 Br\n0.463981 0.404462 0.622006 Br\n0.076675 0.324498 0.784713 Br\n0.784713 0.076675 0.324498 Br\n0.324498 0.784713 0.076675 Br\n0.824498 0.576675 0.284713 Br\n0.284713 0.824498 0.576675 Br\n0.576675 0.284713 0.824498 Br\n0.638396 0.022151 0.563611 Br\n0.563611 0.638396 0.022151 Br\n0.022151 0.563611 0.638396 Br\n0.522151 0.138396 0.063611 Br\n0.063611 0.522151 0.138396 Br\n0.138396 0.063611 0.522151 Br\n0.803368 0.864429 0.492388 Br\n0.492388 0.803368 0.864429 Br\n0.864429 0.492388 0.803368 Br\n0.364429 0.303368 0.992388 Br\n0.992388 0.364429 0.303368 Br\n0.303368 0.992388 0.364429 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K",
"density": 3.0744751516234587,
"density_atomic": 0.025929005900182604,
"volume": 1388.4064872593697,
"volume_molar": 23.225498051036308,
"formula_full": "K6 Ga6 Br24",
"formula_reduced": "KGaBr4",
"formula_anonymous": "ABC4",
"energy": -120.7621299,
"energy_per_atom": -3.3545036083333333,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.639000Z",
"spacegroup": 161
},
{
"id": "mp-1206807",
"created_at": "2022-09-04T14:45:08.342422Z",
"structure_string": "Yb2 Cu1 Sb3\n1.0\n10.397271 0.000000 0.000000\n0.000000 10.397271 0.000000\n0.000000 0.000000 42.075148\nYb Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242511 Yb\n0.500000 0.500000 0.757489 Yb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.690612 Sb\n0.500000 0.500000 0.309388 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Yb",
"density": 0.28290051702385427,
"density_atomic": 0.001319127792415992,
"volume": 4548.460000991228,
"volume_molar": 456.5244394533153,
"formula_full": "Yb2 Cu1 Sb3",
"formula_reduced": "Yb2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -7.212667469999999,
"energy_per_atom": -1.2021112449999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -6.636667469999999,
"band_gap": 0.0123999999999999,
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"is_magnetic": true,
"total_magnetization": 5.1772468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.484000Z",
"spacegroup": 123
},
{
"id": "mp-14794",
"created_at": "2022-09-04T14:45:08.514092Z",
"structure_string": "K12 Co2 S8\n1.0\n4.904169 -8.494270 0.000000\n4.904169 8.494270 0.000000\n0.000000 0.000000 7.717331\nK Co S\n12 2 8\ndirect\n0.529345 0.058689 0.366407 K\n0.470655 0.529345 0.866407 K\n0.941311 0.470655 0.366407 K\n0.529345 0.470655 0.366407 K\n0.146618 0.853382 0.542435 K\n0.293235 0.146618 0.042435 K\n0.058689 0.529345 0.866407 K\n0.853382 0.706765 0.042435 K\n0.853382 0.146618 0.042435 K\n0.706765 0.853382 0.542435 K\n0.146618 0.293235 0.542435 K\n0.470655 0.941311 0.866407 K\n0.666667 0.333333 0.752694 Co\n0.333333 0.666667 0.252694 Co\n0.799616 0.200384 0.656110 S\n0.599233 0.799616 0.156110 S\n0.200384 0.400767 0.156110 S\n0.799616 0.599233 0.656110 S\n0.400767 0.200384 0.656110 S\n0.200384 0.799616 0.156110 S\n0.666667 0.333333 0.059550 S\n0.333333 0.666667 0.559550 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Co",
"S"
],
"chemical_system": "Co-K-S",
"density": 2.178610271498423,
"density_atomic": 0.034216380612374385,
"volume": 642.9668949860722,
"volume_molar": 17.600168843755753,
"formula_full": "K12 Co2 S8",
"formula_reduced": "K6CoS4",
"formula_anonymous": "AB4C6",
"energy": -84.97249673,
"energy_per_atom": -3.8623862150000003,
"energy_above_hull": null,
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"energy_uncorrected": -80.94849673,
"band_gap": 0.4376000000000002,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.632000Z",
"spacegroup": 186
},
{
"id": "mp-1112269",
"created_at": "2022-09-04T14:45:08.515474Z",
"structure_string": "K2 Al1 Au1 F6\n1.0\n0.000000 4.311455 4.311455\n4.311455 0.000000 4.311455\n4.311455 4.311455 0.000000\nK Al Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.212582 0.212582 0.787418 F\n0.212582 0.787418 0.787418 F\n0.787418 0.787418 0.212582 F\n0.212582 0.787418 0.212582 F\n0.787418 0.212582 0.787418 F\n0.787418 0.212582 0.212582 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"Au",
"F"
],
"chemical_system": "Al-Au-F-K",
"density": 4.311038546288581,
"density_atomic": 0.062387621915380734,
"volume": 160.28820610542698,
"volume_molar": 9.652781393347727,
"formula_full": "K2 Al1 Au1 F6",
"formula_reduced": "K2AlAuF6",
"formula_anonymous": "ABC2D6",
"energy": -49.29715978,
"energy_per_atom": -4.929715978,
"energy_above_hull": null,
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"energy_uncorrected": -46.52515978,
"band_gap": 1.3271000000000002,
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"total_magnetization": 0.0003874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.193000Z",
"spacegroup": 225
},
{
"id": "mp-1208606",
"created_at": "2022-09-04T14:45:08.520094Z",
"structure_string": "Tb8 Ru4 O20\n1.0\n3.889275 0.000000 0.000000\n0.000000 10.303776 0.000000\n0.000000 0.000000 11.340503\nTb Ru O\n8 4 20\ndirect\n0.250000 0.610887 0.237636 Tb\n0.750000 0.389113 0.762364 Tb\n0.750000 0.889113 0.737636 Tb\n0.250000 0.110887 0.262364 Tb\n0.250000 0.632009 0.567202 Tb\n0.750000 0.367991 0.432798 Tb\n0.750000 0.867991 0.067202 Tb\n0.250000 0.132009 0.932798 Tb\n0.250000 0.676566 0.888332 Ru\n0.750000 0.323434 0.111668 Ru\n0.750000 0.823434 0.388332 Ru\n0.250000 0.176566 0.611668 Ru\n0.250000 0.991116 0.094609 O\n0.750000 0.008884 0.905391 O\n0.750000 0.508884 0.594609 O\n0.250000 0.491116 0.405391 O\n0.250000 0.719757 0.053097 O\n0.750000 0.280243 0.946903 O\n0.750000 0.780243 0.553097 O\n0.250000 0.219757 0.446903 O\n0.250000 0.766312 0.733996 O\n0.750000 0.233688 0.266004 O\n0.750000 0.733688 0.233996 O\n0.250000 0.266312 0.766004 O\n0.250000 0.520232 0.798762 O\n0.750000 0.479768 0.201238 O\n0.750000 0.979768 0.298762 O\n0.250000 0.020233 0.701238 O\n0.250000 0.769293 0.391512 O\n0.750000 0.230707 0.608488 O\n0.750000 0.730707 0.891512 O\n0.250000 0.269293 0.108488 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tb",
"Ru",
"O"
],
"chemical_system": "O-Ru-Tb",
"density": 7.2918986174731515,
"density_atomic": 0.0704129597282246,
"volume": 454.4617940150724,
"volume_molar": 8.552602792502787,
"formula_full": "Tb8 Ru4 O20",
"formula_reduced": "Tb2RuO5",
"formula_anonymous": "AB2C5",
"energy": -266.14215472,
"energy_per_atom": -8.316942335,
"energy_above_hull": null,
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"band_gap": 0.1135999999999999,
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"updated_at": "2021-11-28T01:36:57.772000Z",
"spacegroup": 62
},
{
"id": "mp-1112155",
"created_at": "2022-09-04T14:45:08.528755Z",
"structure_string": "Cs2 Rb1 Ga1 I6\n1.0\n0.000000 6.320919 6.320919\n6.320919 0.000000 6.320919\n6.320919 6.320919 0.000000\nCs Rb Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.777072 0.222928 0.222928 I\n0.222928 0.222928 0.777072 I\n0.222928 0.777072 0.777072 I\n0.222928 0.777072 0.222928 I\n0.777072 0.222928 0.777072 I\n0.777072 0.777072 0.222928 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Ga",
"I"
],
"chemical_system": "Cs-Ga-I-Rb",
"density": 3.887347135280233,
"density_atomic": 0.019798365117661903,
"volume": 505.0922104209055,
"volume_molar": 30.417363879342318,
"formula_full": "Cs2 Rb1 Ga1 I6",
"formula_reduced": "Cs2RbGaI6",
"formula_anonymous": "ABC2D6",
"energy": -27.5696886,
"energy_per_atom": -2.7569688599999997,
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"updated_at": "2021-11-28T01:36:48.590000Z",
"spacegroup": 225
},
{
"id": "mp-1222085",
"created_at": "2022-09-04T14:45:10.704239Z",
"structure_string": "Mn8 Cr4 As12\n1.0\n3.434514 0.000000 0.000000\n0.000000 5.572868 0.000000\n0.000000 0.037503 18.270299\nMn Cr As\n8 4 12\ndirect\n0.500000 0.002660 0.396618 Mn\n0.500000 0.002334 0.064393 Mn\n0.000000 0.496377 0.898736 Mn\n0.000000 0.497722 0.564374 Mn\n0.000000 0.497615 0.230725 Mn\n0.000000 0.996219 0.936969 Mn\n0.000000 0.996889 0.600371 Mn\n0.000000 0.996891 0.268974 Mn\n0.500000 0.503788 0.768512 Cr\n0.500000 0.503243 0.434775 Cr\n0.500000 0.503615 0.102434 Cr\n0.500000 0.004408 0.731624 Cr\n0.500000 0.697985 0.973844 As\n0.500000 0.700793 0.639216 As\n0.500000 0.698285 0.306024 As\n0.500000 0.200051 0.860624 As\n0.500000 0.198484 0.526540 As\n0.500000 0.199296 0.193960 As\n0.000000 0.299434 0.692626 As\n0.000000 0.299234 0.359779 As\n0.000000 0.299701 0.027855 As\n0.000000 0.798280 0.807237 As\n0.000000 0.803751 0.473220 As\n0.000000 0.802945 0.140569 As\n",
"nsites": 24,
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"elements": [
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"Cr",
"As"
],
"chemical_system": "As-Cr-Mn",
"density": 7.343832921095378,
"density_atomic": 0.06863119162609106,
"volume": 349.6952250334537,
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"formula_full": "Mn8 Cr4 As12",
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"formula_anonymous": "AB2C3",
"energy": -173.59973201,
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"updated_at": "2021-11-28T01:36:55.008000Z",
"spacegroup": 6
},
{
"id": "mp-560934",
"created_at": "2022-09-04T14:45:10.712195Z",
"structure_string": "Na8 Zn20 P16 O64\n1.0\n8.633367 0.000000 0.000000\n0.000000 10.549171 0.000000\n0.000000 0.000000 16.794979\nNa Zn P O\n8 20 16 64\ndirect\n0.737685 0.833362 0.704486 Na\n0.762315 0.666638 0.204486 Na\n0.737685 0.166638 0.795514 Na\n0.762315 0.333362 0.295514 Na\n0.237685 0.666638 0.704486 Na\n0.237685 0.333362 0.795514 Na\n0.262315 0.166638 0.295514 Na\n0.262315 0.833362 0.204486 Na\n0.888222 0.159754 0.579190 Zn\n0.079066 0.664696 0.053689 Zn\n0.888222 0.840246 0.920810 Zn\n0.420934 0.835304 0.553689 Zn\n0.420934 0.164696 0.946311 Zn\n0.304867 0.000000 0.750000 Zn\n0.111778 0.159754 0.079190 Zn\n0.079066 0.335304 0.446311 Zn\n0.920934 0.335304 0.946311 Zn\n0.195133 0.500000 0.250000 Zn\n0.804867 0.500000 0.750000 Zn\n0.611778 0.659754 0.420810 Zn\n0.579066 0.164696 0.446311 Zn\n0.579066 0.835304 0.053689 Zn\n0.920934 0.664696 0.553689 Zn\n0.695133 0.000000 0.250000 Zn\n0.388222 0.340246 0.579190 Zn\n0.111778 0.840246 0.420810 Zn\n0.611778 0.340246 0.079190 Zn\n0.388222 0.659754 0.920810 Zn\n0.054244 0.593857 0.867101 P\n0.945756 0.406143 0.132899 P\n0.445756 0.093857 0.132899 P\n0.945756 0.593857 0.367101 P\n0.054244 0.406143 0.632899 P\n0.905296 0.088806 0.393744 P\n0.554244 0.093857 0.632899 P\n0.405296 0.588806 0.106256 P\n0.594704 0.411194 0.893744 P\n0.905296 0.911194 0.106256 P\n0.554244 0.906143 0.867101 P\n0.094704 0.088806 0.893744 P\n0.445756 0.906143 0.367101 P\n0.094704 0.911194 0.606256 P\n0.594704 0.588806 0.606256 P\n0.405296 0.411194 0.393744 P\n0.943547 0.831682 0.606066 O\n0.694634 0.379710 0.819514 O\n0.056453 0.831682 0.106066 O\n0.498083 0.826011 0.941368 O\n0.276806 0.130773 0.155990 O\n0.694634 0.620290 0.680486 O\n0.435584 0.553464 0.397786 O\n0.946271 0.450851 0.387535 O\n0.223194 0.630773 0.844010 O\n0.064416 0.946536 0.897786 O\n0.498083 0.173989 0.558632 O\n0.501917 0.173989 0.058632 O\n0.946271 0.549149 0.112465 O\n0.053729 0.549149 0.612465 O\n0.001917 0.326011 0.058632 O\n0.696671 0.632966 0.531981 O\n0.053729 0.450851 0.887535 O\n0.564416 0.553464 0.897786 O\n0.947770 0.372669 0.703109 O\n0.064416 0.053464 0.602214 O\n0.776806 0.369227 0.155990 O\n0.196671 0.132966 0.968019 O\n0.001917 0.673989 0.441368 O\n0.553729 0.049149 0.887535 O\n0.446271 0.049149 0.387535 O\n0.556453 0.668318 0.106066 O\n0.552230 0.127331 0.203109 O\n0.501917 0.826011 0.441368 O\n0.194634 0.879710 0.680486 O\n0.196671 0.867034 0.531981 O\n0.447770 0.872669 0.796891 O\n0.805366 0.120290 0.319514 O\n0.056453 0.168318 0.393934 O\n0.696671 0.367034 0.968019 O\n0.052230 0.372669 0.203109 O\n0.447770 0.127331 0.703109 O\n0.803329 0.132966 0.468019 O\n0.303329 0.632966 0.031981 O\n0.935584 0.946536 0.397786 O\n0.776806 0.630773 0.344010 O\n0.564416 0.446536 0.602214 O\n0.303329 0.367034 0.468019 O\n0.443547 0.331682 0.893934 O\n0.552230 0.872669 0.296891 O\n0.935584 0.053464 0.102214 O\n0.803329 0.867034 0.031981 O\n0.998083 0.673989 0.941368 O\n0.446271 0.950851 0.112465 O\n0.723194 0.130773 0.655990 O\n0.443547 0.668318 0.606066 O\n0.276806 0.869227 0.344010 O\n0.553729 0.950851 0.612465 O\n0.943547 0.168318 0.893934 O\n0.805366 0.879710 0.180486 O\n0.305366 0.620290 0.180486 O\n0.556453 0.331682 0.393934 O\n0.723194 0.869227 0.844010 O\n0.998083 0.326011 0.558632 O\n0.305366 0.379710 0.319514 O\n0.052230 0.627331 0.296891 O\n0.194634 0.120290 0.819514 O\n0.947770 0.627331 0.796891 O\n0.435584 0.446536 0.102214 O\n0.223194 0.369227 0.655990 O\n",
"nsites": 108,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.269445830036903,
"density_atomic": 0.07060667417839242,
"volume": 1529.6004415550133,
"volume_molar": 8.529138116298558,
"formula_full": "Na8 Zn20 P16 O64",
"formula_reduced": "Na2Zn5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -702.24460225,
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"spacegroup": 60
},
{
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}