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{
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"results": [
{
"id": "mp-673024",
"created_at": "2022-09-04T14:46:06.816310Z",
"structure_string": "Li2 Sn8 P6 O24\n1.0\n8.727594 -4.892739 0.000000\n8.727594 4.892739 0.000000\n5.984696 0.000000 8.018304\nLi Sn P O\n2 8 6 24\ndirect\n0.043133 0.043133 0.043133 Li\n0.543133 0.543133 0.543133 Li\n0.587088 0.257180 0.128167 Sn\n0.757180 0.087088 0.628167 Sn\n0.257180 0.128167 0.587088 Sn\n0.190280 0.190280 0.190280 Sn\n0.690280 0.690280 0.690280 Sn\n0.628167 0.757180 0.087088 Sn\n0.087088 0.628167 0.757180 Sn\n0.128167 0.587088 0.257180 Sn\n0.290778 0.733643 0.829422 P\n0.829422 0.290778 0.733643 P\n0.233643 0.790778 0.329422 P\n0.329422 0.233643 0.790778 P\n0.790778 0.329422 0.233643 P\n0.733643 0.829422 0.290778 P\n0.500267 0.155037 0.672161 O\n0.256110 0.743050 0.688992 O\n0.258528 0.911603 0.811145 O\n0.655037 0.000267 0.172161 O\n0.155037 0.672161 0.500267 O\n0.411603 0.758528 0.311145 O\n0.672161 0.500267 0.155037 O\n0.243050 0.756110 0.188992 O\n0.620265 0.815119 0.475175 O\n0.311145 0.411603 0.758528 O\n0.815119 0.475175 0.620265 O\n0.000267 0.172161 0.655037 O\n0.975175 0.315119 0.120265 O\n0.756110 0.188992 0.243050 O\n0.811145 0.258528 0.911603 O\n0.120265 0.975175 0.315119 O\n0.743050 0.688992 0.256110 O\n0.475175 0.620265 0.815119 O\n0.688992 0.256110 0.743050 O\n0.911603 0.811145 0.258528 O\n0.188992 0.243050 0.756110 O\n0.758528 0.311145 0.411603 O\n0.315119 0.120265 0.975175 O\n0.172161 0.655037 0.000267 O\n",
"nsites": 40,
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"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.7182850047876372,
"density_atomic": 0.058411840903246984,
"volume": 684.7926615813351,
"volume_molar": 10.309794498644612,
"formula_full": "Li2 Sn8 P6 O24",
"formula_reduced": "LiSn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -280.24162348,
"energy_per_atom": -7.006040586999999,
"energy_above_hull": null,
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"band_gap": 3.7885,
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"updated_at": "2021-11-28T01:37:23.792000Z",
"spacegroup": 161
},
{
"id": "mp-1247127",
"created_at": "2022-09-04T14:46:06.903105Z",
"structure_string": "Mg2 Ti2 Ni2 S8\n1.0\n6.280099 0.000835 3.627489\n2.080622 5.845803 3.650848\n0.031962 0.051252 7.199548\nMg Ti Ni S\n2 2 2 8\ndirect\n0.871141 0.878494 0.878492 Mg\n0.128855 0.121511 0.121515 Mg\n0.500005 0.499991 0.000000 Ti\n0.499995 0.999996 0.500009 Ti\n0.500005 0.500015 0.499976 Ni\n0.000000 0.499996 0.500011 Ni\n0.743148 0.737803 0.737797 S\n0.262843 0.272799 0.704949 S\n0.262842 0.704951 0.272797 S\n0.717178 0.264600 0.264590 S\n0.737148 0.295054 0.727189 S\n0.282823 0.735392 0.735409 S\n0.256850 0.262189 0.262217 S\n0.737171 0.727206 0.295049 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ti",
"Ni",
"S"
],
"chemical_system": "Mg-Ni-S-Ti",
"density": 3.2742306555685987,
"density_atomic": 0.0532657721965839,
"volume": 262.8329492404855,
"volume_molar": 11.305835833515278,
"formula_full": "Mg2 Ti2 Ni2 S8",
"formula_reduced": "MgTiNiS4",
"formula_anonymous": "ABCD4",
"energy": -80.51517171,
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"updated_at": "2021-11-28T01:37:25.108000Z",
"spacegroup": 74
},
{
"id": "mp-18808",
"created_at": "2022-09-04T14:46:06.904038Z",
"structure_string": "Lu6 Mn6 O18\n1.0\n3.051422 -5.285218 0.000000\n3.051422 5.285218 0.000000\n0.000000 0.000000 11.445298\nLu Mn O\n6 6 18\ndirect\n0.666667 0.333333 0.231500 Lu\n0.333333 0.666667 0.731500 Lu\n0.666667 0.333333 0.731500 Lu\n0.333333 0.666667 0.231500 Lu\n0.000000 0.000000 0.775265 Lu\n0.000000 0.000000 0.275265 Lu\n0.666725 0.000000 0.500736 Mn\n0.666725 0.666725 0.000736 Mn\n0.000000 0.333275 0.000736 Mn\n0.000000 0.666725 0.500736 Mn\n0.333275 0.333275 0.500736 Mn\n0.333275 0.000000 0.000736 Mn\n0.666667 0.333333 0.023977 O\n0.333333 0.666667 0.523977 O\n0.666667 0.333333 0.523977 O\n0.333333 0.666667 0.023977 O\n0.000000 0.000000 0.973245 O\n0.000000 0.000000 0.473245 O\n0.360791 0.000000 0.834376 O\n0.360791 0.360791 0.334376 O\n0.000000 0.639209 0.334376 O\n0.000000 0.360791 0.834376 O\n0.639209 0.639209 0.834376 O\n0.639209 0.000000 0.334376 O\n0.305859 0.000000 0.167400 O\n0.305859 0.305859 0.667400 O\n0.000000 0.694141 0.667400 O\n0.000000 0.305859 0.167400 O\n0.694141 0.694141 0.167400 O\n0.694141 0.000000 0.667400 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Lu-Mn-O",
"density": 7.500180008418136,
"density_atomic": 0.08126414600095942,
"volume": 369.1664956356745,
"volume_molar": 7.410575335313192,
"formula_full": "Lu6 Mn6 O18",
"formula_reduced": "LuMnO3",
"formula_anonymous": "ABC3",
"energy": -264.47770949,
"energy_per_atom": -8.815923649666667,
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"updated_at": "2021-11-28T01:37:27.008000Z",
"spacegroup": 185
},
{
"id": "mp-1042982",
"created_at": "2022-09-04T14:46:06.917765Z",
"structure_string": "Ca4 Ti4 Ge8 O24\n1.0\n8.694751 0.000000 0.000000\n0.000000 5.417338 0.000000\n0.000000 2.688052 11.887462\nCa Ti Ge O\n4 4 8 24\ndirect\n0.417642 0.520873 0.262359 Ca\n0.917642 0.979127 0.737641 Ca\n0.582358 0.479127 0.737641 Ca\n0.082358 0.020873 0.262359 Ca\n0.664263 0.018788 0.279858 Ti\n0.164263 0.481212 0.720142 Ti\n0.335737 0.981212 0.720142 Ti\n0.835737 0.518788 0.279858 Ti\n0.367429 0.167304 0.069958 Ge\n0.867429 0.332696 0.930042 Ge\n0.632571 0.832696 0.930042 Ge\n0.132571 0.667304 0.069958 Ge\n0.352455 0.875207 0.477893 Ge\n0.852455 0.624793 0.522107 Ge\n0.647545 0.124793 0.522107 Ge\n0.147545 0.375207 0.477893 Ge\n0.252795 0.651383 0.402781 O\n0.752795 0.848617 0.597219 O\n0.747205 0.348617 0.597219 O\n0.247205 0.151383 0.402781 O\n0.278150 0.854562 0.146057 O\n0.778150 0.645438 0.853943 O\n0.721850 0.145438 0.853943 O\n0.221850 0.354562 0.146057 O\n0.959860 0.359198 0.424023 O\n0.459860 0.140802 0.575977 O\n0.040140 0.640802 0.575977 O\n0.540140 0.859198 0.424023 O\n0.992944 0.676541 0.194963 O\n0.492944 0.823459 0.805037 O\n0.007056 0.323459 0.805037 O\n0.507056 0.176541 0.194963 O\n0.335172 0.274821 0.779413 O\n0.835172 0.225179 0.220587 O\n0.664828 0.725179 0.220587 O\n0.164828 0.774821 0.779413 O\n0.340980 0.700204 0.618841 O\n0.840980 0.799796 0.381159 O\n0.659020 0.299796 0.381159 O\n0.159020 0.200204 0.618841 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ti",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Ti",
"density": 3.9053946076609267,
"density_atomic": 0.07143774997253119,
"volume": 559.928049460972,
"volume_molar": 8.42991382331554,
"formula_full": "Ca4 Ti4 Ge8 O24",
"formula_reduced": "CaTi(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -304.0931144,
"energy_per_atom": -7.60232786,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:15.439000Z",
"spacegroup": 14
},
{
"id": "mp-1174091",
"created_at": "2022-09-04T14:46:06.923905Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.752881 -0.000665 0.813301\n-2.270592 10.063051 2.611857\n-2.761203 -0.024785 9.346646\nLi Mn Co O\n10 4 2 16\ndirect\n0.625086 0.250215 0.874907 Li\n0.124915 0.249785 0.375094 Li\n0.569751 0.139653 0.185491 Li\n0.069952 0.139924 0.685216 Li\n0.180250 0.360347 0.064509 Li\n0.680050 0.360076 0.564784 Li\n0.809007 0.617777 0.936329 Li\n0.309205 0.618155 0.435862 Li\n0.440794 0.881842 0.814144 Li\n0.940994 0.882225 0.313671 Li\n0.005462 0.011483 0.006430 Mn\n0.505626 0.011294 0.506332 Mn\n0.744529 0.488516 0.243569 Mn\n0.244373 0.488705 0.743667 Mn\n0.375000 0.750000 0.125001 Co\n0.875001 0.750001 0.625000 Co\n0.086800 0.173552 0.034601 O\n0.586812 0.173361 0.534663 O\n0.663200 0.326447 0.215398 O\n0.163189 0.326640 0.715337 O\n0.723520 0.447176 0.881267 O\n0.223921 0.447572 0.380830 O\n0.026482 0.052825 0.368733 O\n0.526077 0.052427 0.869167 O\n0.342365 0.684464 0.761999 O\n0.843146 0.686050 0.262225 O\n0.906854 0.813949 0.987776 O\n0.407637 0.815537 0.488002 O\n0.971507 0.943294 0.647794 O\n0.471090 0.943525 0.147938 O\n0.278908 0.556474 0.102060 O\n0.778495 0.556707 0.602205 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9077825802597888,
"density_atomic": 0.11358090350112554,
"volume": 281.7375017595532,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.46285916,
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"updated_at": "2021-11-28T01:37:17.650000Z",
"spacegroup": 12
},
{
"id": "mp-1041860",
"created_at": "2022-09-04T14:46:07.115667Z",
"structure_string": "Te2 W4 O16\n1.0\n5.748535 0.000000 0.000000\n0.000000 5.279015 0.000000\n0.000000 4.034788 10.140982\nTe W O\n2 4 16\ndirect\n0.403818 0.500000 0.750000 Te\n0.596182 0.500000 0.250000 Te\n0.153187 0.249642 0.509563 W\n0.153187 0.750358 0.990437 W\n0.846813 0.750358 0.490437 W\n0.846813 0.249642 0.009563 W\n0.389894 0.719224 0.882234 O\n0.389894 0.280776 0.617766 O\n0.610106 0.280776 0.117766 O\n0.610106 0.719224 0.382234 O\n0.874934 0.138230 0.409911 O\n0.874934 0.861770 0.090089 O\n0.125066 0.861770 0.590089 O\n0.125066 0.138230 0.909911 O\n0.637328 0.266488 0.865756 O\n0.637328 0.733512 0.634244 O\n0.362672 0.733512 0.134244 O\n0.362672 0.266488 0.365756 O\n0.922810 0.639002 0.892530 O\n0.077190 0.360998 0.107470 O\n0.922810 0.360998 0.607470 O\n0.077190 0.639002 0.392530 O\n",
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"formula_full": "Te2 W4 O16",
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"updated_at": "2021-11-28T01:37:26.475000Z",
"spacegroup": 13
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{
"id": "mp-21348",
"created_at": "2022-09-04T14:46:09.144613Z",
"structure_string": "Ba2 Eu1 Ta1 O6\n1.0\n-3.043894 3.043894 4.326219\n3.043894 -3.043894 4.326219\n3.043894 3.043894 -4.326219\nBa Eu Ta O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Ta\n0.249188 0.284484 0.533672 O\n0.732147 0.732147 0.000000 O\n0.284484 0.750812 0.035296 O\n0.267853 0.267853 0.000000 O\n0.750812 0.715516 0.466328 O\n0.715516 0.249188 0.964704 O\n",
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"volume": 160.33470637735425,
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"formula_full": "Ba2 Eu1 Ta1 O6",
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"energy": -89.0078028,
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{
"id": "mp-28871",
"created_at": "2022-09-04T14:46:06.924096Z",
"structure_string": "In12 Sn4 I20\n1.0\n6.436871 6.413542 0.000000\n-6.436871 6.413542 0.000000\n0.000000 3.283955 17.534953\nIn Sn I\n12 4 20\ndirect\n0.960802 0.039198 0.750000 In\n0.039198 0.960802 0.250000 In\n0.744051 0.533607 0.748907 In\n0.466393 0.255949 0.751093 In\n0.255949 0.466393 0.251093 In\n0.533607 0.744051 0.248907 In\n0.244402 0.755598 0.750000 In\n0.755598 0.244402 0.250000 In\n0.205483 0.443758 0.527312 In\n0.556242 0.794517 0.972688 In\n0.794517 0.556242 0.472688 In\n0.443758 0.205483 0.027312 In\n0.653857 0.940535 0.585860 Sn\n0.059465 0.346143 0.914140 Sn\n0.346143 0.059465 0.414140 Sn\n0.940535 0.653857 0.085860 Sn\n0.803702 0.248637 0.613401 I\n0.751363 0.196298 0.886599 I\n0.196298 0.751363 0.386599 I\n0.248637 0.803702 0.113401 I\n0.595777 0.892129 0.761464 I\n0.107871 0.404223 0.738536 I\n0.404223 0.107871 0.238536 I\n0.892129 0.595777 0.261464 I\n0.942724 0.764182 0.605294 I\n0.235818 0.057276 0.894706 I\n0.057276 0.235818 0.394706 I\n0.764182 0.942724 0.105294 I\n0.322094 0.093268 0.603611 I\n0.906732 0.677906 0.896389 I\n0.677906 0.906732 0.396389 I\n0.093268 0.322094 0.103611 I\n0.484918 0.623705 0.602921 I\n0.376295 0.515082 0.897079 I\n0.515082 0.376295 0.397079 I\n0.623705 0.484918 0.102921 I\n",
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"formula_full": "In12 Sn4 I20",
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{
"id": "mp-1216577",
"created_at": "2022-09-04T14:46:06.924355Z",
"structure_string": "V2 Cr1 Te4\n1.0\n2.012397 6.972324 0.000000\n-2.012397 6.972324 0.000000\n0.000000 3.394562 6.147493\nV Cr Te\n2 1 4\ndirect\n0.741812 0.741812 0.277104 V\n0.997448 0.997448 0.000940 V\n0.260472 0.260472 0.719685 Cr\n0.119104 0.119104 0.550775 Te\n0.882970 0.882970 0.450806 Te\n0.366937 0.366937 0.971367 Te\n0.631258 0.631258 0.029322 Te\n",
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],
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"formula_full": "V2 Cr1 Te4",
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"formula_anonymous": "AB2C4",
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