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{
"count": 146323,
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"results": [
{
"id": "mp-1204799",
"created_at": "2022-09-04T14:44:27.565648Z",
"structure_string": "Tc24 Te60\n1.0\n13.149326 0.000000 0.000000\n0.000000 13.235261 0.000000\n0.000000 0.000000 14.461820\nTc Te\n24 60\ndirect\n0.867299 0.971266 0.452025 Tc\n0.132701 0.528734 0.952025 Tc\n0.632701 0.471266 0.547975 Tc\n0.367299 0.028734 0.047975 Tc\n0.132701 0.028734 0.547975 Tc\n0.867299 0.471266 0.047975 Tc\n0.367299 0.528734 0.452025 Tc\n0.632701 0.971266 0.952025 Tc\n0.058650 0.952583 0.387431 Tc\n0.941350 0.547417 0.887431 Tc\n0.441350 0.452583 0.612569 Tc\n0.558650 0.047417 0.112569 Tc\n0.941350 0.047417 0.612569 Tc\n0.058650 0.452583 0.112569 Tc\n0.558650 0.547417 0.387431 Tc\n0.441350 0.952583 0.887431 Tc\n0.992484 0.133873 0.449207 Tc\n0.007516 0.366127 0.949207 Tc\n0.507516 0.633873 0.550793 Tc\n0.492484 0.866127 0.050793 Tc\n0.007516 0.866127 0.550793 Tc\n0.992484 0.633873 0.050793 Tc\n0.492484 0.366127 0.449207 Tc\n0.507516 0.133873 0.949207 Tc\n0.800528 0.151524 0.516028 Te\n0.199472 0.348476 0.016028 Te\n0.699472 0.651524 0.483972 Te\n0.300528 0.848476 0.983972 Te\n0.199472 0.848476 0.483972 Te\n0.800528 0.651524 0.983972 Te\n0.300528 0.348476 0.516028 Te\n0.699472 0.151524 0.016028 Te\n0.919177 0.056511 0.289409 Te\n0.080823 0.443489 0.789409 Te\n0.580823 0.556511 0.710591 Te\n0.419177 0.943489 0.210591 Te\n0.080823 0.943489 0.710591 Te\n0.919177 0.556511 0.210591 Te\n0.419177 0.443489 0.289409 Te\n0.580823 0.056511 0.789409 Te\n0.183388 0.114521 0.385069 Te\n0.816612 0.385479 0.885069 Te\n0.316612 0.614521 0.614931 Te\n0.683388 0.885479 0.114931 Te\n0.816612 0.885479 0.614931 Te\n0.183388 0.614521 0.114931 Te\n0.683388 0.385479 0.385069 Te\n0.316612 0.114521 0.885069 Te\n0.063986 0.210052 0.608257 Te\n0.936014 0.289948 0.108257 Te\n0.436014 0.710052 0.391743 Te\n0.563986 0.789948 0.891743 Te\n0.936014 0.789948 0.391743 Te\n0.063986 0.710052 0.891743 Te\n0.563986 0.289948 0.608257 Te\n0.436014 0.210052 0.108257 Te\n0.677289 0.927076 0.380028 Te\n0.322711 0.572924 0.880028 Te\n0.822711 0.427076 0.619972 Te\n0.177289 0.072924 0.119972 Te\n0.322711 0.072924 0.619972 Te\n0.677289 0.427076 0.119972 Te\n0.177289 0.572924 0.380028 Te\n0.822711 0.927076 0.880028 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.460695 0.177784 0.374249 Te\n0.539305 0.322216 0.874249 Te\n0.039305 0.677784 0.625751 Te\n0.960695 0.822216 0.125751 Te\n0.539305 0.822216 0.625751 Te\n0.460695 0.677784 0.125751 Te\n0.960695 0.322216 0.374249 Te\n0.039305 0.177784 0.874249 Te\n0.641008 0.111706 0.275146 Te\n0.358992 0.388294 0.775146 Te\n0.858992 0.611706 0.724854 Te\n0.141008 0.888294 0.224854 Te\n0.358992 0.888294 0.724854 Te\n0.641008 0.611706 0.224854 Te\n0.141008 0.388294 0.275146 Te\n0.858992 0.111706 0.775146 Te\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Tc",
"Te"
],
"chemical_system": "Tc-Te",
"density": 6.602941350816123,
"density_atomic": 0.03337492755499585,
"volume": 2516.8593957719663,
"volume_molar": 18.043906612461107,
"formula_full": "Tc24 Te60",
"formula_reduced": "Tc2Te5",
"formula_anonymous": "A2B5",
"energy": -485.36641887,
"energy_per_atom": -5.778171653214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.0464188700001,
"band_gap": 0.5259999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.756000Z",
"spacegroup": 61
},
{
"id": "mp-759846",
"created_at": "2022-09-04T14:44:24.803474Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4671223568509872,
"density_atomic": 0.09222135009706867,
"volume": 910.8519872197145,
"volume_molar": 6.530093903051002,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.5592424,
"energy_per_atom": -7.530467171428572,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -577.3352424,
"band_gap": 1.8256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.480000Z",
"spacegroup": 31
},
{
"id": "mp-1224979",
"created_at": "2022-09-04T14:44:51.980830Z",
"structure_string": "H48 C16 S8 Br4 N4 O4\n1.0\n8.047130 0.000000 0.000000\n0.000000 9.862432 0.000000\n0.000000 0.000000 12.038068\nH C S Br N O\n48 16 8 4 4 4\ndirect\n0.908454 0.579533 0.923672 H\n0.591546 0.079533 0.576328 H\n0.408454 0.420467 0.076328 H\n0.091546 0.920467 0.423672 H\n0.091546 0.420467 0.076328 H\n0.408454 0.920467 0.423672 H\n0.591546 0.579533 0.923672 H\n0.908454 0.079533 0.576328 H\n0.035323 0.450969 0.856387 H\n0.464677 0.950969 0.643613 H\n0.535323 0.549031 0.143613 H\n0.964677 0.049031 0.356387 H\n0.964677 0.549031 0.143613 H\n0.535323 0.049031 0.356387 H\n0.464677 0.450969 0.856387 H\n0.035323 0.950969 0.643613 H\n0.907955 0.032443 0.105736 H\n0.592045 0.532443 0.394264 H\n0.407955 0.967557 0.894264 H\n0.092045 0.467557 0.605736 H\n0.092045 0.967557 0.894264 H\n0.407955 0.467557 0.605736 H\n0.592045 0.032443 0.105736 H\n0.907955 0.532443 0.394264 H\n0.035040 0.161754 0.039480 H\n0.464960 0.661754 0.460520 H\n0.535040 0.838246 0.960520 H\n0.964960 0.338246 0.539480 H\n0.964960 0.838246 0.960520 H\n0.535040 0.338246 0.539480 H\n0.464960 0.161754 0.039480 H\n0.035040 0.661754 0.460520 H\n0.909129 0.201847 0.162415 H\n0.590871 0.701847 0.337585 H\n0.409129 0.798153 0.837585 H\n0.090871 0.298153 0.662415 H\n0.090871 0.798153 0.837585 H\n0.409129 0.298153 0.662415 H\n0.590871 0.201847 0.162415 H\n0.909129 0.701847 0.337585 H\n0.913934 0.570229 0.773890 H\n0.586066 0.070229 0.726110 H\n0.413934 0.429771 0.226110 H\n0.086066 0.929771 0.273890 H\n0.086066 0.429771 0.226110 H\n0.413934 0.929771 0.273890 H\n0.586066 0.570229 0.773890 H\n0.913934 0.070229 0.726110 H\n0.920156 0.141223 0.086170 C\n0.579844 0.641223 0.413830 C\n0.420156 0.858777 0.913830 C\n0.079844 0.358777 0.586170 C\n0.079844 0.858777 0.913830 C\n0.420156 0.358777 0.586170 C\n0.579844 0.141223 0.086170 C\n0.920156 0.641223 0.413830 C\n0.921072 0.512252 0.851621 C\n0.578928 0.012252 0.648379 C\n0.421072 0.487748 0.148379 C\n0.078928 0.987748 0.351621 C\n0.078928 0.487748 0.148379 C\n0.421072 0.987748 0.351621 C\n0.578928 0.512252 0.851621 C\n0.921072 0.012252 0.648379 C\n0.750000 0.175417 0.994635 S\n0.750000 0.675417 0.505365 S\n0.250000 0.824583 0.005365 S\n0.250000 0.324583 0.494635 S\n0.750000 0.399335 0.856815 S\n0.750000 0.899335 0.643185 S\n0.250000 0.600665 0.143185 S\n0.250000 0.100665 0.356815 S\n0.250000 0.227541 0.871599 Br\n0.250000 0.727541 0.628401 Br\n0.750000 0.772459 0.128401 Br\n0.750000 0.272459 0.371599 Br\n0.750000 0.340489 0.979640 N\n0.750000 0.840489 0.520360 N\n0.250000 0.659511 0.020360 N\n0.250000 0.159511 0.479640 N\n0.750000 0.306110 0.763181 O\n0.750000 0.806110 0.736819 O\n0.250000 0.693890 0.236819 O\n0.250000 0.193890 0.263181 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S",
"density": 1.6280722869908402,
"density_atomic": 0.08792197895856296,
"volume": 955.3925081644106,
"volume_molar": 6.849414482399441,
"formula_full": "H48 C16 S8 Br4 N4 O4",
"formula_reduced": "H12C4S2BrNO",
"formula_anonymous": "ABCD2E4F12",
"energy": -423.45176948,
"energy_per_atom": -5.041092493809524,
"energy_above_hull": null,
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"energy_uncorrected": -417.12376948,
"band_gap": 3.9773,
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"updated_at": "2021-11-28T01:36:44.389000Z",
"spacegroup": 62
},
{
"id": "mp-1219961",
"created_at": "2022-09-04T14:44:24.931918Z",
"structure_string": "Sm12 Cd72\n1.0\n-7.835419 7.930489 8.075865\n7.835419 -7.930489 8.075865\n7.835419 7.930489 -8.075865\nSm Cd\n12 72\ndirect\n0.803284 0.505284 0.702000 Sm\n0.196716 0.494716 0.298000 Sm\n0.196716 0.898716 0.702000 Sm\n0.803284 0.101284 0.298000 Sm\n0.111308 0.303019 0.808289 Sm\n0.888692 0.696981 0.191711 Sm\n0.494729 0.303019 0.191711 Sm\n0.505271 0.696981 0.808289 Sm\n0.297016 0.187372 0.484387 Sm\n0.702984 0.812628 0.515613 Sm\n0.297016 0.812628 0.109644 Sm\n0.702984 0.187372 0.890356 Sm\n0.742868 0.646326 0.903459 Cd\n0.257132 0.353674 0.096541 Cd\n0.257132 0.160591 0.903459 Cd\n0.742868 0.839409 0.096541 Cd\n0.862040 0.090231 0.771809 Cd\n0.137960 0.909769 0.228191 Cd\n0.318422 0.090231 0.228191 Cd\n0.681578 0.909769 0.771809 Cd\n0.094309 0.240401 0.334710 Cd\n0.905691 0.759599 0.665290 Cd\n0.094309 0.759599 0.853908 Cd\n0.905691 0.240401 0.146092 Cd\n0.596619 0.241170 0.644551 Cd\n0.403380 0.758830 0.355449 Cd\n0.403380 0.047931 0.644551 Cd\n0.596620 0.952069 0.355449 Cd\n0.950513 0.354385 0.596128 Cd\n0.049487 0.645615 0.403872 Cd\n0.758257 0.354385 0.403872 Cd\n0.241743 0.645615 0.596128 Cd\n0.349290 0.401362 0.750652 Cd\n0.650710 0.598638 0.249348 Cd\n0.349290 0.598638 0.947928 Cd\n0.650710 0.401362 0.052072 Cd\n0.995177 0.673641 0.999545 Cd\n0.325904 0.326359 0.321536 Cd\n0.004823 0.004368 0.678464 Cd\n0.674096 0.995632 0.000455 Cd\n0.004823 0.326359 0.000455 Cd\n0.674096 0.673641 0.678464 Cd\n0.995177 0.995632 0.321536 Cd\n0.325904 0.004368 0.999545 Cd\n0.773010 0.450151 0.912846 Cd\n0.462695 0.549849 0.322859 Cd\n0.226990 0.139836 0.677141 Cd\n0.537305 0.860164 0.087154 Cd\n0.860141 0.092002 0.551383 Cd\n0.139859 0.691242 0.231861 Cd\n0.540619 0.308758 0.448617 Cd\n0.459381 0.907998 0.768139 Cd\n0.315861 0.454930 0.539110 Cd\n0.915819 0.776751 0.460890 Cd\n0.084181 0.545070 0.860931 Cd\n0.684139 0.223249 0.139069 Cd\n0.226990 0.549849 0.087154 Cd\n0.537305 0.450151 0.677141 Cd\n0.773010 0.860164 0.322859 Cd\n0.462695 0.139836 0.912846 Cd\n0.139859 0.907998 0.448617 Cd\n0.860141 0.308758 0.768139 Cd\n0.459381 0.691242 0.551383 Cd\n0.540619 0.092002 0.231860 Cd\n0.684139 0.545070 0.460890 Cd\n0.084181 0.223249 0.539110 Cd\n0.915819 0.454930 0.139069 Cd\n0.315861 0.776751 0.860931 Cd\n0.591439 0.591439 0.000000 Cd\n0.408561 0.408561 0.000000 Cd\n0.599035 0.000000 0.599035 Cd\n0.400965 0.000000 0.400965 Cd\n0.000000 0.403364 0.403364 Cd\n0.000000 0.596636 0.596636 Cd\n0.500000 0.300632 0.800632 Cd\n0.500000 0.699368 0.199368 Cd\n0.701575 0.201575 0.500000 Cd\n0.298425 0.798425 0.500000 Cd\n0.195917 0.500000 0.695917 Cd\n0.804083 0.500000 0.304083 Cd\n0.914440 0.821089 0.906649 Cd\n0.085560 0.178911 0.093351 Cd\n0.085560 0.992209 0.906649 Cd\n0.914440 0.007791 0.093351 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.188068203454014,
"density_atomic": 0.04184735871990521,
"volume": 2007.2951452499763,
"volume_molar": 14.390730847095242,
"formula_full": "Sm12 Cd72",
"formula_reduced": "SmCd6",
"formula_anonymous": "AB6",
"energy": -138.66863728,
"energy_per_atom": -1.6508171104761906,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -138.66863728,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:36.700000Z",
"spacegroup": 71
},
{
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