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{
"id": "mp-756499",
"created_at": "2022-09-04T14:48:05.135093Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n5.280658 0.000000 0.000000\n0.000000 6.710929 0.000000\n0.000000 0.000000 8.330014\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.400199 0.274699 0.717003 Li\n0.400199 0.725301 0.717003 Li\n0.466548 0.000000 0.080056 Li\n0.900199 0.225301 0.282997 Li\n0.900199 0.774699 0.282997 Li\n0.966548 0.500000 0.919944 Li\n0.476738 0.500000 0.326014 Mn\n0.976738 0.000000 0.673986 Mn\n0.032631 0.500000 0.590984 P\n0.532631 0.000000 0.409016 P\n0.491333 0.500000 0.010123 C\n0.991333 0.000000 0.989877 C\n0.996776 0.000000 0.144101 O\n0.201644 0.000000 0.907738 O\n0.275262 0.500000 0.085123 O\n0.322951 0.500000 0.553322 O\n0.384405 0.000000 0.570682 O\n0.481090 0.816086 0.300050 O\n0.481090 0.183914 0.300050 O\n0.496776 0.500000 0.855899 O\n0.701644 0.500000 0.092262 O\n0.775262 0.000000 0.914877 O\n0.822951 0.000000 0.446678 O\n0.884405 0.500000 0.429318 O\n0.981090 0.683914 0.699950 O\n0.981090 0.316086 0.699950 O\n",
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"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
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{
"id": "mp-7565",
"created_at": "2022-09-04T14:48:27.646822Z",
"structure_string": "Sb4 Ru4\n1.0\n3.799166 0.000000 0.000000\n0.000000 5.959017 0.000000\n0.000000 0.000000 6.660255\nSb Ru\n4 4\ndirect\n0.750000 0.799714 0.580006 Sb\n0.250000 0.200286 0.419994 Sb\n0.750000 0.299714 0.919994 Sb\n0.250000 0.700286 0.080006 Sb\n0.750000 0.992954 0.206004 Ru\n0.250000 0.007046 0.793996 Ru\n0.750000 0.492954 0.293996 Ru\n0.250000 0.507046 0.706004 Ru\n",
"nsites": 8,
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"elements": [
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"density": 9.815874508363276,
"density_atomic": 0.05305621145473006,
"volume": 150.7834762537834,
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"formula_full": "Sb4 Ru4",
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"energy": -55.51228516,
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"updated_at": "2021-11-28T01:39:08.285000Z",
"spacegroup": 62
},
{
"id": "mp-756500",
"created_at": "2022-09-04T14:44:05.264356Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n3.825918 12.702732 0.000000\n-3.825918 12.702732 0.000000\n0.000000 1.730376 8.598760\nSr Ca I\n4 2 12\ndirect\n0.054280 0.611927 0.639758 Sr\n0.611927 0.054280 0.139758 Sr\n0.388073 0.945720 0.860242 Sr\n0.945720 0.388073 0.360242 Sr\n0.669545 0.330455 0.750000 Ca\n0.330455 0.669545 0.250000 Ca\n0.444554 0.403156 0.532741 I\n0.403156 0.444554 0.032741 I\n0.879704 0.938441 0.832033 I\n0.938441 0.879704 0.332033 I\n0.277428 0.270275 0.907749 I\n0.270275 0.277428 0.407749 I\n0.729725 0.722572 0.592251 I\n0.722572 0.729725 0.092251 I\n0.061559 0.120296 0.667967 I\n0.120296 0.061559 0.167967 I\n0.596844 0.555446 0.967259 I\n0.555446 0.596844 0.467259 I\n",
"nsites": 18,
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"elements": [
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"density": 3.881160416921016,
"density_atomic": 0.021536438673741044,
"volume": 835.7927823018875,
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"formula_full": "Sr4 Ca2 I12",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy": -62.86779136,
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"updated_at": "2021-11-28T01:36:30.271000Z",
"spacegroup": 15
},
{
"id": "mp-756501",
"created_at": "2022-09-04T14:46:53.549920Z",
"structure_string": "Co2 Te2 O8\n1.0\n-3.028675 3.064490 4.494287\n3.028675 -3.064490 4.494287\n3.028675 3.064490 -4.494287\nCo Te O\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.188143 0.212502 0.975641 O\n0.750999 0.779466 0.528467 O\n0.736861 0.212502 0.524359 O\n0.750999 0.222532 0.971533 O\n0.249001 0.777468 0.028467 O\n0.263139 0.787498 0.475641 O\n0.249001 0.220534 0.471533 O\n0.811857 0.787498 0.024359 O\n",
"nsites": 12,
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"elements": [
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"Te",
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],
"chemical_system": "Co-O-Te",
"density": 4.986645950420057,
"density_atomic": 0.07191998215810089,
"volume": 166.85209923468187,
"volume_molar": 8.373390230772854,
"formula_full": "Co2 Te2 O8",
"formula_reduced": "CoTeO4",
"formula_anonymous": "ABC4",
"energy": -75.9702422,
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"updated_at": "2021-11-28T01:37:35.989000Z",
"spacegroup": 74
},
{
"id": "mp-756502",
"created_at": "2022-09-04T14:47:36.225116Z",
"structure_string": "Li1 V1 Te3 O12\n1.0\n8.454533 0.000000 0.000000\n0.000000 4.907114 0.000000\n0.000000 0.092795 5.172676\nLi V Te O\n1 1 3 12\ndirect\n0.706325 0.000000 0.500000 Li\n0.908528 0.000000 0.000000 V\n0.593985 0.500000 0.000000 Te\n0.081096 0.000000 0.500000 Te\n0.395356 0.500000 0.500000 Te\n0.745882 0.245185 0.876278 O\n0.424285 0.288599 0.818834 O\n0.063722 0.200696 0.816830 O\n0.566351 0.715970 0.675480 O\n0.913509 0.798138 0.686944 O\n0.242067 0.749607 0.641859 O\n0.242067 0.250393 0.358141 O\n0.913509 0.201862 0.313056 O\n0.566351 0.284030 0.324520 O\n0.063722 0.799304 0.183170 O\n0.424285 0.711401 0.181166 O\n0.745882 0.754815 0.123722 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.895521132737103,
"density_atomic": 0.07921690560805145,
"volume": 214.60065713892456,
"volume_molar": 7.602090379288838,
"formula_full": "Li1 V1 Te3 O12",
"formula_reduced": "LiV(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -107.52760103,
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},
{
"id": "mp-756503",
"created_at": "2022-09-04T14:40:05.964298Z",
"structure_string": "Li16 Fe4 B8 O24\n1.0\n0.000056 -0.005073 6.728158\n9.310141 0.001098 3.364157\n0.003075 7.843125 -0.005761\nLi Fe B O\n16 4 8 24\ndirect\n0.223141 0.054032 0.175619 Li\n0.723124 0.053854 0.175502 Li\n0.777180 0.446109 0.675487 Li\n0.276775 0.445817 0.675690 Li\n0.723223 0.554184 0.324309 Li\n0.222823 0.553894 0.324513 Li\n0.776856 0.945972 0.824378 Li\n0.276877 0.946151 0.824495 Li\n0.900473 0.199290 0.008400 Li\n0.400106 0.199798 0.008454 Li\n0.099904 0.300309 0.508552 Li\n0.599725 0.300657 0.508486 Li\n0.900094 0.699692 0.491453 Li\n0.400279 0.699345 0.491516 Li\n0.599891 0.800206 0.991546 Li\n0.099529 0.800714 0.991600 Li\n0.499990 0.999982 0.499986 Fe\n0.500024 0.499931 0.999947 Fe\n0.000041 0.999936 0.500036 Fe\n0.999957 0.500075 0.000013 Fe\n0.148828 0.201519 0.770192 B\n0.649001 0.201676 0.770069 B\n0.850840 0.298419 0.269918 B\n0.350909 0.298433 0.270412 B\n0.649088 0.701574 0.729587 B\n0.149158 0.701587 0.730083 B\n0.851173 0.798483 0.229810 B\n0.350997 0.798326 0.229931 B\n0.191373 0.115593 0.620773 O\n0.691381 0.115762 0.620395 O\n0.808075 0.384506 0.119941 O\n0.307952 0.384136 0.120804 O\n0.692044 0.615867 0.879196 O\n0.191926 0.615497 0.880059 O\n0.808630 0.884409 0.379227 O\n0.308622 0.884241 0.379606 O\n0.925656 0.149023 0.256712 O\n0.426208 0.148871 0.257203 O\n0.074089 0.350946 0.756528 O\n0.574773 0.351178 0.756862 O\n0.925912 0.649057 0.243474 O\n0.425224 0.648824 0.243141 O\n0.573793 0.851134 0.742799 O\n0.074342 0.850979 0.743289 O\n0.182107 0.135825 0.926079 O\n0.682135 0.135806 0.925734 O\n0.817721 0.364229 0.425417 O\n0.317845 0.364135 0.426135 O\n0.682156 0.635866 0.573868 O\n0.182278 0.635774 0.574583 O\n0.817893 0.864177 0.073923 O\n0.317862 0.864198 0.074269 O\n",
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],
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"density": 2.7205470504573155,
"density_atomic": 0.10584330202563937,
"volume": 491.2923066912971,
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"formula_full": "Li16 Fe4 B8 O24",
"formula_reduced": "Li4Fe(BO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 58
},
{
"id": "mp-756504",
"created_at": "2022-09-04T14:47:00.839074Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n5.133798 -2.916815 0.000000\n5.133798 2.916815 0.000000\n3.476583 0.000000 4.772532\nLi Mn Cr O\n1 3 1 8\ndirect\n0.123034 0.123034 0.123034 Li\n0.997169 0.500898 0.500898 Mn\n0.500898 0.997169 0.500898 Mn\n0.500898 0.500898 0.997169 Mn\n0.500735 0.500735 0.500735 Cr\n0.735130 0.735130 0.735130 O\n0.740330 0.740330 0.295297 O\n0.295297 0.740330 0.740330 O\n0.740330 0.295297 0.740330 O\n0.709134 0.259430 0.259430 O\n0.259430 0.709134 0.259430 O\n0.259430 0.259430 0.709134 O\n0.263185 0.263185 0.263185 O\n",
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"volume": 142.9310242403135,
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"formula_full": "Li1 Mn3 Cr1 O8",
"formula_reduced": "LiMn3CrO8",
"formula_anonymous": "ABC3D8",
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"spacegroup": 160
},
{
"id": "mp-756505",
"created_at": "2022-09-04T14:39:40.942304Z",
"structure_string": "Cs6 Sc2 O6\n1.0\n6.307114 3.969420 0.000000\n-6.307114 3.969420 0.000000\n0.000000 1.689168 7.250448\nCs Sc O\n6 2 6\ndirect\n0.634507 0.634507 0.656604 Cs\n0.796957 0.203043 0.500000 Cs\n0.203043 0.796957 0.500000 Cs\n0.738810 0.261190 0.000000 Cs\n0.261190 0.738810 0.000000 Cs\n0.365493 0.365493 0.343396 Cs\n0.834700 0.834700 0.146677 Sc\n0.165300 0.165300 0.853323 Sc\n0.905557 0.905557 0.860755 O\n0.584077 0.841372 0.261511 O\n0.841372 0.584077 0.261511 O\n0.158628 0.415923 0.738489 O\n0.415923 0.158628 0.738489 O\n0.094443 0.094443 0.139245 O\n",
"nsites": 14,
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"density": 4.497805218237762,
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"formula_full": "Cs6 Sc2 O6",
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"spacegroup": 12
},
{
"id": "mp-756506",
"created_at": "2022-09-04T14:46:22.435185Z",
"structure_string": "V4 Ni2 O12\n1.0\n-1.473504 1.329328 5.510020\n6.779302 -0.001677 -0.103893\n-0.697124 6.743306 0.103952\nV Ni O\n4 2 12\ndirect\n0.755922 0.204603 0.612203 V\n0.744072 0.612209 0.204605 V\n0.255921 0.387753 0.795383 V\n0.244079 0.795385 0.387761 V\n0.750028 0.084229 0.084221 Ni\n0.249982 0.915819 0.915802 Ni\n0.636828 0.034545 0.807349 O\n0.136868 0.192700 0.965486 O\n0.863170 0.807343 0.034543 O\n0.363131 0.965475 0.192703 O\n0.774562 0.087576 0.380336 O\n0.725438 0.380339 0.087582 O\n0.274614 0.619729 0.912377 O\n0.225385 0.912385 0.619735 O\n0.554655 0.371018 0.648414 O\n0.054545 0.351506 0.628965 O\n0.945347 0.648419 0.371024 O\n0.445453 0.628968 0.351512 O\n",
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"formula_full": "V4 Ni2 O12",
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"spacegroup": 15
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{
"id": "mp-756507",
"created_at": "2022-09-04T14:42:39.225285Z",
"structure_string": "Li2 Fe2 P2 H2 O10\n1.0\n5.166059 0.000000 0.000000\n-0.771308 5.370933 0.000000\n-2.368975 -2.430476 6.593237\nLi Fe P H O\n2 2 2 2 10\ndirect\n0.747610 0.397503 0.821800 Li\n0.252390 0.602497 0.178200 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.677373 0.362544 0.233490 P\n0.322627 0.637456 0.766510 P\n0.356145 0.059857 0.336406 H\n0.643855 0.940143 0.663594 H\n0.841444 0.051743 0.725826 O\n0.729911 0.208471 0.382783 O\n0.308869 0.342476 0.660257 O\n0.369234 0.247242 0.073916 O\n0.886248 0.343029 0.120678 O\n0.113752 0.656971 0.879322 O\n0.630766 0.752758 0.926084 O\n0.691131 0.657524 0.339743 O\n0.270089 0.791529 0.617217 O\n0.158556 0.948257 0.274174 O\n",
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{
"id": "mp-756508",
"created_at": "2022-09-04T14:45:28.196933Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.450833 -0.018855 0.007846\n-2.136175 7.425779 0.003793\n-0.707449 -2.077305 4.898190\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.351778 0.228232 0.671937 P\n0.648222 0.771768 0.328063 P\n0.023047 0.333923 0.363026 H\n0.976953 0.666077 0.636974 H\n0.031137 0.718400 0.839284 O\n0.199741 0.375731 0.721359 O\n0.352317 0.658957 0.276788 O\n0.247272 0.076945 0.376057 O\n0.311080 0.121793 0.870886 O\n0.688920 0.878207 0.129114 O\n0.752728 0.923055 0.623943 O\n0.647683 0.341043 0.723212 O\n0.800259 0.624269 0.278641 O\n0.968863 0.281600 0.160716 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333680116824024,
"density_atomic": 0.08073296602191081,
"volume": 198.18422124684014,
"volume_molar": 7.459332979746588,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -127.0748796,
"energy_per_atom": -7.942179975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.2048796,
"band_gap": 0.1305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.868000Z",
"spacegroup": 2
},
{
"id": "mp-756509",
"created_at": "2022-09-04T14:41:35.156440Z",
"structure_string": "Ba2 La2 I10\n1.0\n5.102855 7.172750 0.000000\n-5.102855 7.172750 0.000000\n0.000000 5.180487 11.038469\nBa La I\n2 2 10\ndirect\n0.450949 0.549051 0.250000 Ba\n0.549051 0.450949 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.740775 0.782802 0.123578 I\n0.704658 0.320758 0.031004 I\n0.782802 0.740775 0.623578 I\n0.096840 0.903160 0.250000 I\n0.679242 0.295342 0.468996 I\n0.320758 0.704658 0.531004 I\n0.903160 0.096840 0.750000 I\n0.217198 0.259225 0.376422 I\n0.295342 0.679242 0.968996 I\n0.259225 0.217198 0.876422 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 3.7431980980120296,
"density_atomic": 0.01732567947607232,
"volume": 808.0491168807977,
"volume_molar": 34.75846802035611,
"formula_full": "Ba2 La2 I10",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -54.93352414,
"energy_per_atom": -3.923823152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.14352414,
"band_gap": 2.5017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.057822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.601000Z",
"spacegroup": 15
}
]
}