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{
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{
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"formula_full": "Re6 Pb3 O18",
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{
"id": "mp-1111415",
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"structure_string": "K2 Ta1 Tl1 F6\n1.0\n0.000000 4.791605 4.791605\n4.791605 0.000000 4.791605\n4.791605 4.791605 0.000000\nK Ta Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Tl\n0.786939 0.213061 0.213061 F\n0.213061 0.213061 0.786939 F\n0.213061 0.786939 0.786939 F\n0.213061 0.786939 0.213061 F\n0.786939 0.213061 0.786939 F\n0.786939 0.786939 0.213061 F\n",
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{
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{
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"created_at": "2022-09-04T14:46:17.725050Z",
"structure_string": "Ca1 Co2 Ge2\n1.0\n-1.987769 1.987769 5.192645\n1.987769 -1.987769 5.192645\n1.987769 1.987769 -5.192645\nCa Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.368522 0.368522 0.000000 Ge\n0.631478 0.631478 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:46:17.728531Z",
"structure_string": "Ba2 Ta1 Cu2 Pb2 Cl1 O8\n1.0\n2.819195 -2.819429 0.000000\n2.819195 2.819429 0.000000\n0.000000 0.000000 16.038315\nBa Ta Cu Pb Cl O\n2 1 2 2 1 8\ndirect\n0.492013 0.492013 0.349357 Ba\n0.492013 0.492013 0.650643 Ba\n0.986380 0.986380 0.500000 Ta\n0.998323 0.998323 0.221506 Cu\n0.998323 0.998323 0.778494 Cu\n0.499736 0.499736 0.119190 Pb\n0.499736 0.499736 0.880810 Pb\n0.999432 0.999432 0.000000 Cl\n0.987245 0.987245 0.376232 O\n0.987245 0.987245 0.623768 O\n0.999266 0.498751 0.210650 O\n0.498751 0.999266 0.210650 O\n0.999266 0.498751 0.789350 O\n0.498751 0.999266 0.789350 O\n0.976871 0.483650 0.500000 O\n0.483650 0.976871 0.500000 O\n",
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{
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"structure_string": "Li3 Mn4 O8\n1.0\n2.869361 5.009717 0.000000\n-2.869361 5.009717 0.000000\n0.000000 4.466939 5.134252\nLi Mn O\n3 4 8\ndirect\n0.768267 0.231733 0.000000 Li\n0.231733 0.768267 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.708451 0.708451 0.531739 Mn\n0.291549 0.291549 0.468261 Mn\n0.571596 0.571596 0.149176 O\n0.077501 0.077501 0.144837 O\n0.521951 0.004121 0.678490 O\n0.004121 0.521951 0.678490 O\n0.428404 0.428404 0.850824 O\n0.922499 0.922499 0.855163 O\n0.478049 0.995879 0.321510 O\n0.995879 0.478049 0.321510 O\n",
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{
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{
"id": "mp-1201493",
"created_at": "2022-09-04T14:46:17.741646Z",
"structure_string": "Rb44 Mn32 O64\n1.0\n0.000000 10.173624 22.796129\n6.220141 0.000000 22.796129\n6.220141 10.173624 0.000000\nRb Mn O\n44 32 64\ndirect\n0.677004 0.322996 0.677004 Rb\n0.322996 0.677004 0.322996 Rb\n0.591681 0.908319 0.591681 Rb\n0.908319 0.591681 0.908319 Rb\n0.383752 0.073081 0.940459 Rb\n0.073081 0.383752 0.602709 Rb\n0.602709 0.940459 0.073081 Rb\n0.940459 0.602709 0.383752 Rb\n0.085530 0.775642 0.735112 Rb\n0.775642 0.085530 0.403716 Rb\n0.403716 0.735112 0.775642 Rb\n0.735112 0.403716 0.085530 Rb\n0.557269 0.215776 0.271022 Rb\n0.215776 0.557269 0.955933 Rb\n0.955933 0.271022 0.215776 Rb\n0.271022 0.955933 0.557269 Rb\n0.124889 0.786224 0.204844 Rb\n0.786224 0.124889 0.884044 Rb\n0.884044 0.204844 0.786224 Rb\n0.204844 0.884044 0.124889 Rb\n0.460089 0.135775 0.372767 Rb\n0.135775 0.460089 0.031369 Rb\n0.031369 0.372767 0.135775 Rb\n0.372767 0.031369 0.460089 Rb\n0.024421 0.694475 0.312154 Rb\n0.694475 0.024421 0.968949 Rb\n0.968949 0.312154 0.694475 Rb\n0.312154 0.968949 0.024421 Rb\n0.499785 0.146100 0.849018 Rb\n0.146100 0.499785 0.505097 Rb\n0.505097 0.849018 0.146100 Rb\n0.849018 0.505097 0.499785 Rb\n0.650509 0.313760 0.192666 Rb\n0.313760 0.650509 0.843064 Rb\n0.843064 0.192666 0.313760 Rb\n0.192666 0.843064 0.650509 Rb\n0.566158 0.253756 0.751026 Rb\n0.253756 0.566158 0.429060 Rb\n0.429060 0.751026 0.253756 Rb\n0.751026 0.429060 0.566158 Rb\n0.660044 0.016274 0.487815 Rb\n0.016274 0.660044 0.835866 Rb\n0.835866 0.487815 0.016274 Rb\n0.487815 0.835866 0.660044 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.811818 0.811818 0.188182 Mn\n0.188182 0.188182 0.811818 Mn\n0.375238 0.375238 0.624762 Mn\n0.624762 0.624762 0.375238 Mn\n0.936662 0.936662 0.063338 Mn\n0.063338 0.063338 0.936662 Mn\n0.748974 0.748974 0.251026 Mn\n0.251026 0.251026 0.748974 Mn\n0.875073 0.875073 0.124927 Mn\n0.124927 0.124927 0.875073 Mn\n0.438226 0.438226 0.561774 Mn\n0.561774 0.561774 0.438226 Mn\n0.687187 0.687187 0.312813 Mn\n0.312813 0.312813 0.687187 Mn\n0.594827 0.594827 0.905173 Mn\n0.905173 0.905173 0.594827 Mn\n0.406917 0.406917 0.093083 Mn\n0.093083 0.093083 0.406917 Mn\n0.343885 0.343885 0.156115 Mn\n0.156115 0.156115 0.343885 Mn\n0.531677 0.531677 0.968323 Mn\n0.968323 0.968323 0.531677 Mn\n0.280561 0.280561 0.219439 Mn\n0.219439 0.219439 0.280561 Mn\n0.718427 0.718427 0.781573 Mn\n0.781573 0.781573 0.718427 Mn\n0.468870 0.468870 0.031130 Mn\n0.031130 0.031130 0.468870 Mn\n0.656545 0.656545 0.843455 Mn\n0.843455 0.843455 0.656545 Mn\n0.175623 0.324377 0.175623 O\n0.324377 0.175623 0.324377 O\n0.645359 0.854641 0.854641 O\n0.854641 0.645359 0.645359 O\n0.297431 0.516009 0.692787 O\n0.516009 0.297431 0.493773 O\n0.493773 0.692787 0.516009 O\n0.692787 0.493773 0.297431 O\n0.939842 0.054640 0.633844 O\n0.054640 0.939842 0.371675 O\n0.371675 0.633844 0.054640 O\n0.633844 0.371675 0.939842 O\n0.710339 0.971143 0.227045 O\n0.971143 0.710339 0.091473 O\n0.091473 0.227045 0.971143 O\n0.227045 0.091473 0.710339 O\n0.050702 0.823218 0.469434 O\n0.823218 0.050702 0.656646 O\n0.656646 0.469434 0.823218 O\n0.469434 0.656646 0.050702 O\n0.296959 0.395785 0.784897 O\n0.395785 0.296959 0.522359 O\n0.522359 0.784897 0.395785 O\n0.784897 0.522359 0.296959 O\n0.845668 0.774895 0.559961 O\n0.774895 0.845668 0.819476 O\n0.819476 0.559961 0.774895 O\n0.559961 0.819476 0.845668 O\n0.185903 0.444883 0.257900 O\n0.444883 0.185903 0.111314 O\n0.111314 0.257900 0.444883 O\n0.257900 0.111314 0.185903 O\n0.891338 0.049079 0.155809 O\n0.049079 0.891338 0.903774 O\n0.903774 0.155809 0.049079 O\n0.155809 0.903774 0.891338 O\n0.868161 0.692910 0.101922 O\n0.692910 0.868161 0.337006 O\n0.337006 0.101922 0.692910 O\n0.101922 0.337006 0.868161 O\n0.593833 0.340210 0.511344 O\n0.340210 0.593833 0.554613 O\n0.554613 0.511344 0.340210 O\n0.511344 0.554613 0.593833 O\n0.293819 0.457006 0.245317 O\n0.457006 0.293819 0.003858 O\n0.003858 0.245317 0.457006 O\n0.245317 0.003858 0.293819 O\n0.997653 0.755454 0.617220 O\n0.755454 0.997653 0.629673 O\n0.629673 0.617220 0.755454 O\n0.617220 0.629673 0.997653 O\n0.959879 0.853827 0.183258 O\n0.853827 0.959879 0.003036 O\n0.003036 0.183258 0.853827 O\n0.183258 0.003036 0.959879 O\n0.466402 0.405045 0.165504 O\n0.405045 0.466402 0.963048 O\n0.963048 0.165504 0.405045 O\n0.165504 0.963048 0.466402 O\n0.708243 0.732189 0.167220 O\n0.732189 0.708243 0.392347 O\n0.392347 0.167220 0.732189 O\n0.167220 0.392347 0.708243 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.7655632461456925,
"density_atomic": 0.04852449471467601,
"volume": 2885.140810289729,
"volume_molar": 12.410517194275148,
"formula_full": "Rb44 Mn32 O64",
"formula_reduced": "Rb11Mn8O16",
"formula_anonymous": "A8B11C16",
"energy": -900.16196853,
"energy_per_atom": -6.4297283466428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -802.81796853,
"band_gap": 0.1485999999999996,
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"is_magnetic": true,
"total_magnetization": 140.5399178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.295000Z",
"spacegroup": 22
},
{
"id": "mp-1246008",
"created_at": "2022-09-04T14:46:17.754952Z",
"structure_string": "Sc6 Ge12 N22\n1.0\n10.199121 0.000000 0.000000\n0.000000 10.199121 0.000000\n0.000000 0.000000 5.107404\nSc Ge N\n6 12 22\ndirect\n0.304273 0.804273 0.941388 Sc\n0.695727 0.195727 0.941388 Sc\n0.195727 0.304273 0.941388 Sc\n0.804273 0.695727 0.941388 Sc\n0.500000 0.500000 0.953173 Sc\n0.000000 0.000000 0.953173 Sc\n0.419429 0.295216 0.525443 Ge\n0.580571 0.704784 0.525443 Ge\n0.080571 0.795216 0.525443 Ge\n0.919429 0.204784 0.525443 Ge\n0.295216 0.580571 0.525443 Ge\n0.704784 0.419429 0.525443 Ge\n0.795216 0.919429 0.525443 Ge\n0.204784 0.080571 0.525443 Ge\n0.880386 0.380386 0.049754 Ge\n0.119614 0.619614 0.049754 Ge\n0.619614 0.880386 0.049754 Ge\n0.380386 0.119614 0.049754 Ge\n0.317632 0.422452 0.687463 N\n0.682368 0.577548 0.687463 N\n0.182368 0.922452 0.687463 N\n0.817632 0.077548 0.687463 N\n0.422452 0.682368 0.687463 N\n0.577548 0.317632 0.687463 N\n0.922452 0.817632 0.687463 N\n0.077548 0.182368 0.687463 N\n0.406006 0.294355 0.165282 N\n0.593994 0.705645 0.165282 N\n0.093994 0.794355 0.165282 N\n0.906006 0.205645 0.165282 N\n0.294355 0.593994 0.165282 N\n0.705645 0.406006 0.165282 N\n0.794355 0.906006 0.165282 N\n0.205645 0.093994 0.165282 N\n0.845543 0.345543 0.698381 N\n0.154457 0.654457 0.698381 N\n0.654457 0.845543 0.698381 N\n0.345543 0.154457 0.698381 N\n0.500000 0.000000 0.123568 N\n0.000000 0.500000 0.123568 N\n",
"nsites": 40,
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"elements": [
"Sc",
"Ge",
"N"
],
"chemical_system": "Ge-N-Sc",
"density": 4.530649374899229,
"density_atomic": 0.07528947879751711,
"volume": 531.2827321806233,
"volume_molar": 7.998648491372738,
"formula_full": "Sc6 Ge12 N22",
"formula_reduced": "Sc3Ge6N11",
"formula_anonymous": "A3B6C11",
"energy": -299.63022696,
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"band_gap": 2.3895,
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"updated_at": "2021-11-28T01:37:32.713000Z",
"spacegroup": 100
},
{
"id": "mp-1191467",
"created_at": "2022-09-04T14:46:17.767118Z",
"structure_string": "Cs4 Cu2 P4 O14\n1.0\n6.571810 3.778836 0.000000\n-6.571810 3.778836 0.000000\n0.000000 3.774158 9.372399\nCs Cu P O\n4 2 4 14\ndirect\n0.381548 0.470307 0.131302 Cs\n0.470307 0.381548 0.631302 Cs\n0.600696 0.019201 0.311932 Cs\n0.019201 0.600696 0.811932 Cs\n0.013758 0.778360 0.289031 Cu\n0.778360 0.013758 0.789031 Cu\n0.386466 0.985344 0.998165 P\n0.985344 0.386466 0.498165 P\n0.024283 0.036137 0.993256 P\n0.036137 0.024283 0.493256 P\n0.272202 0.114019 0.422826 O\n0.114019 0.272202 0.922826 O\n0.990953 0.208344 0.428360 O\n0.208344 0.990953 0.928360 O\n0.546130 0.207737 0.001136 O\n0.207737 0.546130 0.501136 O\n0.977594 0.973215 0.156432 O\n0.973215 0.977594 0.656432 O\n0.826551 0.879588 0.955245 O\n0.879588 0.826551 0.455245 O\n0.479139 0.897667 0.899697 O\n0.897667 0.479139 0.399697 O\n0.249170 0.808371 0.147567 O\n0.808371 0.249170 0.647567 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"P",
"O"
],
"chemical_system": "Cs-Cu-O-P",
"density": 3.5907272072164216,
"density_atomic": 0.05155697570322076,
"volume": 465.5044186096572,
"volume_molar": 11.680554721955495,
"formula_full": "Cs4 Cu2 P4 O14",
"formula_reduced": "Cs2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -160.51225223999998,
"energy_per_atom": -6.688010509999999,
"energy_above_hull": null,
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"energy_uncorrected": -150.89425224,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:33.419000Z",
"spacegroup": 9
}
]
}