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{
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{
"id": "mp-1041506",
"created_at": "2022-09-04T14:48:09.991721Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n-3.183719 3.581055 4.421941\n3.183719 -3.581055 4.421941\n3.183719 3.581055 -4.421941\nZn Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.611206 0.861206 0.750000 Sn\n0.388794 0.138794 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.234938 0.252205 0.517267 O\n0.210081 0.265094 0.944987 O\n0.234938 0.717672 0.982733 O\n0.820107 0.265094 0.555013 O\n0.179893 0.734906 0.444987 O\n0.789919 0.734906 0.055013 O\n0.765062 0.282328 0.017267 O\n0.765062 0.747795 0.482733 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Zn2 Sn4 O8",
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"spacegroup": 74
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{
"id": "mp-1187356",
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"structure_string": "Tb1 Nd1\n1.0\n1.817278 -3.147618 0.000000\n1.817278 3.147618 0.000000\n0.000000 0.000000 5.939403\nTb Nd\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Nd\n",
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"Nd"
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"volume": 67.94792189664062,
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"formula_full": "Tb1 Nd1",
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"updated_at": "2021-11-28T01:38:21.372000Z",
"spacegroup": 187
},
{
"id": "mp-1386995",
"created_at": "2022-09-04T14:48:10.039391Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n2.944660 5.149050 0.000000\n-2.944660 5.149050 0.000000\n0.000000 3.369606 4.834137\nMg Ni O\n2 4 8\ndirect\n0.875765 0.875765 0.375123 Mg\n0.124235 0.124235 0.624877 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.712462 0.259579 0.755570 O\n0.259579 0.712462 0.755570 O\n0.254891 0.254891 0.777646 O\n0.731245 0.731245 0.785600 O\n0.745109 0.745109 0.222354 O\n0.740421 0.287538 0.244430 O\n0.268755 0.268755 0.214400 O\n0.287538 0.740421 0.244430 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.0955029572595085,
"volume": 146.592319250995,
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"formula_full": "Mg2 Ni4 O8",
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"updated_at": "2021-11-28T01:38:32.651000Z",
"spacegroup": 12
},
{
"id": "mp-1178147",
"created_at": "2022-09-04T14:48:10.065822Z",
"structure_string": "K6 Tl2 P2 C2 O14\n1.0\n7.479715 0.000000 0.000000\n0.000000 5.760421 0.000000\n0.000000 0.218530 10.167201\nK Tl P C O\n6 2 2 2 14\ndirect\n0.250000 0.761701 0.918191 K\n0.000282 0.251315 0.741812 K\n0.499718 0.251315 0.741812 K\n0.500282 0.748685 0.258188 K\n0.999718 0.748685 0.258188 K\n0.750000 0.238299 0.081809 K\n0.750000 0.768873 0.629538 Tl\n0.250000 0.231127 0.370462 Tl\n0.250000 0.705570 0.588606 P\n0.750000 0.294430 0.411394 P\n0.750000 0.738786 0.934907 C\n0.250000 0.261214 0.065093 C\n0.250000 0.272966 0.937325 O\n0.750000 0.941226 0.874229 O\n0.750000 0.547922 0.867414 O\n0.084476 0.783591 0.671254 O\n0.415524 0.783591 0.671254 O\n0.250000 0.434192 0.581280 O\n0.750000 0.190774 0.553756 O\n0.250000 0.809226 0.446244 O\n0.750000 0.565808 0.418720 O\n0.584476 0.216409 0.328746 O\n0.915524 0.216409 0.328746 O\n0.250000 0.452078 0.132586 O\n0.250000 0.058774 0.125771 O\n0.750000 0.727034 0.062675 O\n",
"nsites": 26,
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"elements": [
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"Tl",
"P",
"C",
"O"
],
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"density": 3.6136469146173504,
"density_atomic": 0.05935163173411066,
"volume": 438.06714727705184,
"volume_molar": 10.146546243207913,
"formula_full": "K6 Tl2 P2 C2 O14",
"formula_reduced": "K3TlPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -166.37944826,
"energy_per_atom": -6.399209548461538,
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"updated_at": "2021-11-28T01:38:21.912000Z",
"spacegroup": 11
},
{
"id": "mp-1212339",
"created_at": "2022-09-04T14:48:10.067768Z",
"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
"nsites": 156,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6973149056958519,
"density_atomic": 0.09244957059847107,
"volume": 1687.4064313131587,
"volume_molar": 6.513973749164816,
"formula_full": "Mn4 H48 C16 N72 O16",
"formula_reduced": "MnH12C4(N9O2)2",
"formula_anonymous": "AB4C4D12E18",
"energy": -1097.54798736,
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"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 61
},
{
"id": "mp-768594",
"created_at": "2022-09-04T14:48:09.826477Z",
"structure_string": "Li16 Mn4 Cr4 O24\n1.0\n5.014296 0.000000 0.000000\n-0.015025 8.731225 0.000000\n-0.775524 -1.453329 9.636088\nLi Mn Cr O\n16 4 4 24\ndirect\n0.989054 0.165810 0.500103 Li\n0.871052 0.375918 0.750409 Li\n0.751914 0.247894 0.999779 Li\n0.743599 0.919898 0.999513 Li\n0.755298 0.580784 0.997485 Li\n0.627435 0.124166 0.249602 Li\n0.508214 0.332008 0.499131 Li\n0.502381 0.998846 0.501581 Li\n0.492506 0.668529 0.500751 Li\n0.374579 0.875749 0.749669 Li\n0.247717 0.750437 0.999482 Li\n0.246321 0.420689 0.001093 Li\n0.256202 0.079419 0.999930 Li\n0.124123 0.625674 0.250379 Li\n0.008032 0.834202 0.502083 Li\n0.001900 0.500634 0.499580 Li\n0.874906 0.708749 0.749735 Mn\n0.873181 0.039624 0.748702 Mn\n0.377144 0.543100 0.751432 Mn\n0.125654 0.292045 0.249927 Mn\n0.619785 0.788234 0.248997 Cr\n0.631845 0.457443 0.251335 Cr\n0.366960 0.210508 0.750103 Cr\n0.127660 0.961882 0.249450 Cr\n0.962012 0.110264 0.137315 O\n0.926584 0.786809 0.138506 O\n0.930043 0.426231 0.137016 O\n0.824581 0.963014 0.361232 O\n0.825014 0.320940 0.364298 O\n0.781111 0.638448 0.362121 O\n0.713785 0.855460 0.638923 O\n0.678498 0.535452 0.638749 O\n0.678040 0.175496 0.636658 O\n0.467897 0.609448 0.138407 O\n0.571731 0.715482 0.861255 O\n0.573572 0.074313 0.863128 O\n0.418395 0.927497 0.135485 O\n0.427368 0.287221 0.138649 O\n0.536780 0.398052 0.863172 O\n0.330957 0.822603 0.364220 O\n0.318627 0.464105 0.361850 O\n0.284059 0.143045 0.360821 O\n0.220788 0.355883 0.639253 O\n0.177851 0.676838 0.637047 O\n0.173269 0.033113 0.636747 O\n0.071849 0.573052 0.863080 O\n0.075067 0.211884 0.861083 O\n0.034656 0.893111 0.860731 O\n",
"nsites": 48,
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"elements": [
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"Cr",
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],
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"density": 3.6321226832370717,
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"volume": 421.8770540895938,
"volume_molar": 5.292922923211807,
"formula_full": "Li16 Mn4 Cr4 O24",
"formula_reduced": "Li4MnCrO6",
"formula_anonymous": "ABC4D6",
"energy": -330.42541951,
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"spacegroup": 1
},
{
"id": "mp-1100422",
"created_at": "2022-09-04T14:48:09.828377Z",
"structure_string": "V1 Te1 Ru1\n1.0\n0.000000 3.038390 3.038390\n3.038390 0.000000 3.038390\n3.038390 3.038390 0.000000\nV Te Ru\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Ru\n",
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],
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"density": 8.276440114739463,
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"formula_full": "V1 Te1 Ru1",
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"updated_at": "2021-11-28T01:38:32.808000Z",
"spacegroup": 216
},
{
"id": "mp-989571",
"created_at": "2022-09-04T14:48:09.829547Z",
"structure_string": "Cs2 Na1 In1 Cl6\n1.0\n0.000000 5.377508 5.377508\n5.377508 0.000000 5.377508\n5.377508 5.377508 0.000000\nCs Na In Cl\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 Na\n0.000000 0.000000 0.000000 In\n0.762275 0.237725 0.237725 Cl\n0.237725 0.237725 0.762275 Cl\n0.237725 0.762275 0.762275 Cl\n0.237725 0.762275 0.237725 Cl\n0.762275 0.237725 0.762275 Cl\n0.762275 0.762275 0.237725 Cl\n",
"nsites": 10,
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"elements": [
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