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{
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"structure_string": "Co2 Te4 Pd4\n1.0\n-2.627027 3.165009 5.604634\n2.627027 -3.165009 5.604634\n2.627027 3.165009 -5.604634\nCo Te Pd\n2 4 4\ndirect\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.070987 0.356051 0.714935 Te\n0.929013 0.643949 0.285065 Te\n0.358884 0.143949 0.214935 Te\n0.641116 0.856051 0.785065 Te\n0.473396 0.605901 0.867495 Pd\n0.261594 0.894099 0.367495 Pd\n0.738406 0.105901 0.632505 Pd\n0.526604 0.394099 0.132505 Pd\n",
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{
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"structure_string": "Co2 Te2 Pb4 O12\n1.0\n0.000000 -5.733496 0.000000\n-5.794202 0.000000 0.021893\n0.013554 0.000000 -8.037390\nCo Te Pb O\n2 2 4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.992697 0.496110 0.753298 Pb\n0.507303 0.996110 0.253298 Pb\n0.007303 0.503890 0.246702 Pb\n0.492697 0.003890 0.746702 Pb\n0.508475 0.550134 0.758850 O\n0.991525 0.050134 0.258850 O\n0.491525 0.449866 0.241150 O\n0.008475 0.949866 0.741150 O\n0.229101 0.751488 0.470315 O\n0.270899 0.251488 0.970315 O\n0.770899 0.248512 0.529685 O\n0.729101 0.748512 0.029685 O\n0.745262 0.775750 0.474640 O\n0.754738 0.275750 0.974640 O\n0.254738 0.224250 0.525360 O\n0.245262 0.724250 0.025360 O\n",
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"formula_full": "Co2 Te2 Pb4 O12",
"formula_reduced": "CoTe(PbO3)2",
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"updated_at": "2021-11-28T01:38:18.574000Z",
"spacegroup": 14
},
{
"id": "mp-1078906",
"created_at": "2022-09-04T14:39:27.041811Z",
"structure_string": "Co4 Te4 Pb8 O24\n1.0\n0.000649 -6.670605 -4.625173\n2.885968 -1.664797 9.245911\n-5.774140 -3.333371 4.622939\nCo Te Pb O\n4 4 8 24\ndirect\n0.499967 0.000052 0.499985 Co\n0.749997 0.499989 0.749994 Co\n0.000061 0.999978 0.000055 Co\n0.249994 0.499972 0.250045 Co\n0.249903 0.500036 0.750106 Te\n0.499795 0.999966 0.000196 Te\n0.750090 0.499977 0.249888 Te\n0.000214 0.000027 0.499816 Te\n0.126368 0.747562 0.874255 Pb\n0.376536 0.247714 0.123832 Pb\n0.626616 0.747254 0.373391 Pb\n0.875375 0.246935 0.623749 Pb\n0.373332 0.252833 0.626438 Pb\n0.623950 0.753247 0.875590 Pb\n0.873698 0.252180 0.126164 Pb\n0.124066 0.752054 0.377007 Pb\n0.025600 0.529733 0.711673 O\n0.276101 0.029870 0.962056 O\n0.525872 0.529488 0.212708 O\n0.775773 0.029813 0.461965 O\n0.392963 0.739171 0.660276 O\n0.643074 0.239182 0.910143 O\n0.892028 0.739356 0.159651 O\n0.142823 0.239381 0.410312 O\n0.208933 0.477272 0.000351 O\n0.458396 0.976499 0.251054 O\n0.708731 0.476742 0.500810 O\n0.958605 0.977244 0.750451 O\n0.474074 0.470226 0.788157 O\n0.723861 0.970338 0.037762 O\n0.974296 0.470333 0.287500 O\n0.224445 0.970267 0.538051 O\n0.107901 0.260758 0.840083 O\n0.357179 0.760659 0.089629 O\n0.607054 0.260746 0.339858 O\n0.856978 0.760820 0.589774 O\n0.291179 0.522987 0.499614 O\n0.541484 0.023204 0.749232 O\n0.791444 0.523375 0.999069 O\n0.041246 0.022765 0.249312 O\n",
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"formula_full": "Co4 Te4 Pb8 O24",
"formula_reduced": "CoTe(PbO3)2",
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"updated_at": "2021-11-28T01:34:38.214000Z",
"spacegroup": 148
},
{
"id": "mp-20221",
"created_at": "2022-09-04T14:43:42.298774Z",
"structure_string": "Co1 Te1 Pb2 O6\n1.0\n0.000000 4.047186 4.047186\n4.047186 0.000000 4.047186\n4.047186 4.047186 0.000000\nCo Te Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Te\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.744607 0.255393 0.744607 O\n0.255393 0.744607 0.255393 O\n0.255393 0.744607 0.744607 O\n0.255393 0.255393 0.744607 O\n0.744607 0.255393 0.255393 O\n0.744607 0.744607 0.255393 O\n",
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"density_atomic": 0.07542416519674215,
"volume": 132.58350256731694,
"volume_molar": 7.9843651491420395,
"formula_full": "Co1 Te1 Pb2 O6",
"formula_reduced": "CoTe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -60.941670810000005,
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"updated_at": "2021-11-28T01:36:14.353000Z",
"spacegroup": 225
},
{
"id": "mp-1079450",
"created_at": "2022-09-04T14:40:36.346613Z",
"structure_string": "Co4 Te4 Pb8 O24\n1.0\n0.000451 5.727021 0.001160\n-5.833331 0.001172 8.069272\n8.690906 2.865080 3.979501\nCo Te Pb O\n4 4 8 24\ndirect\n0.499817 0.500253 0.000352 Co\n0.750121 0.749808 0.499768 Co\n0.000158 0.999771 0.999420 Co\n0.249985 0.249847 0.500070 Co\n0.874787 0.375354 0.250642 Te\n0.375038 0.875194 0.249484 Te\n0.124943 0.624611 0.750552 Te\n0.625226 0.124789 0.749288 Te\n0.309775 0.559030 0.379328 Pb\n0.811300 0.058778 0.379139 Pb\n0.561237 0.809626 0.877620 Pb\n0.060086 0.309633 0.880172 Pb\n0.439564 0.189957 0.120974 Pb\n0.939015 0.690591 0.120906 Pb\n0.688684 0.441333 0.621261 Pb\n0.190604 0.940744 0.620240 Pb\n0.920041 0.181632 0.159557 O\n0.419320 0.681098 0.160843 O\n0.170156 0.429945 0.660329 O\n0.670637 0.930094 0.658464 O\n0.829234 0.569976 0.341676 O\n0.330243 0.070197 0.339006 O\n0.080327 0.818621 0.840164 O\n0.580240 0.318544 0.839802 O\n0.183901 0.409501 0.115140 O\n0.684237 0.907897 0.113340 O\n0.435202 0.657545 0.615505 O\n0.934116 0.157370 0.613048 O\n0.050338 0.342402 0.385364 O\n0.548244 0.842969 0.385519 O\n0.297979 0.591115 0.886617 O\n0.799355 0.090398 0.884565 O\n0.565990 0.342379 0.386513 O\n0.064848 0.843285 0.385245 O\n0.815753 0.591090 0.886644 O\n0.316131 0.091284 0.885059 O\n0.700515 0.409487 0.115547 O\n0.202071 0.908763 0.113363 O\n0.950690 0.657900 0.615441 O\n0.450091 0.157187 0.614032 O\n",
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"volume": 534.547675209317,
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"formula_full": "Co4 Te4 Pb8 O24",
"formula_reduced": "CoTe(PbO3)2",
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"energy": -248.54294063,
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{
"id": "mp-1182822",
"created_at": "2022-09-04T14:46:54.494629Z",
"structure_string": "Co1 Te1 Pb2 O4\n1.0\n-2.776936 2.854954 4.771046\n2.344691 -2.854954 4.930693\n2.776936 2.854954 -4.771046\nCo Te Pb O\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Te\n0.243153 0.756267 0.513114 Pb\n0.756847 0.243733 0.486886 Pb\n0.665488 0.126534 0.983761 O\n0.857227 0.873466 0.538954 O\n0.334512 0.873466 0.016239 O\n0.142773 0.126534 0.461046 O\n",
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"formula_full": "Co1 Te1 Pb2 O4",
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{
"id": "mp-1226075",
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"formula_full": "Co4 Te4 O16",
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"updated_at": "2021-11-28T01:35:31.838000Z",
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{
"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",
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"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
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{
"id": "mp-768381",
"created_at": "2022-09-04T14:47:04.358898Z",
"structure_string": "Co2 Te2 O8\n1.0\n-0.000242 1.611164 -2.638440\n3.380441 4.273588 2.610267\n6.995282 -4.538026 -2.770887\nCo Te O\n2 2 8\ndirect\n0.499999 0.249999 0.250000 Co\n0.499999 0.749998 0.750000 Co\n0.000000 0.999996 0.499997 Te\n0.000000 0.500001 0.000003 Te\n0.000053 0.468272 0.214993 O\n0.000053 0.968273 0.714995 O\n0.999945 0.031725 0.285007 O\n0.999945 0.531724 0.785004 O\n0.500057 0.219840 0.505476 O\n0.500057 0.719839 0.005477 O\n0.499943 0.280160 0.994524 O\n0.499943 0.780162 0.494523 O\n",
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"volume": 163.86172404165526,
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"formula_full": "Co2 Te2 O8",
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"spacegroup": 10
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{
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"created_at": "2022-09-04T14:47:29.479997Z",
"structure_string": "Co4 Te4 O12\n1.0\n5.397197 0.002018 0.000668\n0.002008 6.066959 0.000342\n0.001847 -0.000029 7.567832\nCo Te O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.512284 0.486229 0.249968 Te\n0.011786 0.014115 0.750184 Te\n0.988215 0.985885 0.249816 Te\n0.487715 0.513771 0.750032 Te\n0.839287 0.447547 0.750113 O\n0.863800 0.182394 0.435703 O\n0.864108 0.182812 0.064483 O\n0.160713 0.552453 0.249887 O\n0.636097 0.682302 0.436230 O\n0.135892 0.817188 0.935517 O\n0.339664 0.052028 0.249630 O\n0.635341 0.683019 0.064281 O\n0.363903 0.317698 0.563770 O\n0.136200 0.817606 0.564298 O\n0.660335 0.947972 0.750370 O\n0.364660 0.316981 0.935719 O\n",
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"formula_full": "Co4 Te4 O12",
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{
"id": "mp-985545",
"created_at": "2022-09-04T14:42:20.170893Z",
"structure_string": "Co1 Te1 O3\n1.0\n3.779381 0.000000 0.000000\n0.000000 3.779381 0.000000\n0.000000 0.000000 3.779381\nCo Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 7.214198003818167,
"density_atomic": 0.0926206827544723,
"volume": 53.98362278600855,
"volume_molar": 6.501939503041736,
"formula_full": "Co1 Te1 O3",
"formula_reduced": "CoTeO3",
"formula_anonymous": "ABC3",
"energy": -28.790391210000003,
"energy_per_atom": -5.758078242000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.09139121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3665543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.467000Z",
"spacegroup": 221
},
{
"id": "mp-551806",
"created_at": "2022-09-04T14:39:24.093159Z",
"structure_string": "Co2 Te2 Mo2 O12\n1.0\n5.116115 0.001169 0.000085\n-0.001791 5.331998 -0.000804\n0.000415 -0.000378 9.185935\nCo Te Mo O\n2 2 2 12\ndirect\n0.500015 0.500008 0.525948 Co\n0.000006 0.999962 0.474050 Co\n0.999963 0.499988 0.260335 Te\n0.500041 0.000009 0.739712 Te\n0.499988 0.999962 0.198006 Mo\n0.999995 0.499991 0.801966 Mo\n0.242002 0.815230 0.299689 O\n0.757931 0.184772 0.299708 O\n0.742033 0.684817 0.700317 O\n0.258018 0.315206 0.700319 O\n0.281270 0.820842 0.603694 O\n0.718795 0.179188 0.603722 O\n0.781267 0.679144 0.396338 O\n0.218726 0.320847 0.396312 O\n0.660893 0.791371 0.083529 O\n0.160962 0.708654 0.916431 O\n0.839070 0.291356 0.916417 O\n0.339025 0.208653 0.083507 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Co",
"Te",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O-Te",
"density": 5.0159871406217915,
"density_atomic": 0.0718321442953744,
"volume": 250.58419425687535,
"volume_molar": 8.383629389144929,
"formula_full": "Co2 Te2 Mo2 O12",
"formula_reduced": "CoTeMoO6",
"formula_anonymous": "ABCD6",
"energy": -131.68560848,
"energy_per_atom": -7.315867137777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.76160848,
"band_gap": 1.8473,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.207000Z",
"spacegroup": 18
}
]
}