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{
"id": "mp-675120",
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{
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{
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"structure_string": "K4 Sn12 As12\n1.0\n0.000000 -4.174021 0.000000\n-10.406726 0.000000 0.000000\n0.000000 0.000000 -19.620978\nK Sn As\n4 12 12\ndirect\n0.750000 0.285009 0.958634 K\n0.750000 0.785009 0.541366 K\n0.250000 0.714991 0.041366 K\n0.250000 0.214991 0.458634 K\n0.750000 0.171311 0.648834 Sn\n0.750000 0.671311 0.851166 Sn\n0.250000 0.828689 0.351166 Sn\n0.250000 0.328689 0.148834 Sn\n0.750000 0.110182 0.258285 Sn\n0.750000 0.610182 0.241715 Sn\n0.250000 0.889818 0.741715 Sn\n0.250000 0.389818 0.758285 Sn\n0.750000 0.982352 0.121687 Sn\n0.750000 0.482352 0.378313 Sn\n0.250000 0.017648 0.878313 Sn\n0.250000 0.517648 0.621687 Sn\n0.750000 0.484377 0.120698 As\n0.750000 0.984377 0.379302 As\n0.250000 0.515623 0.879302 As\n0.250000 0.015623 0.620698 As\n0.750000 0.373765 0.568173 As\n0.750000 0.873765 0.931827 As\n0.250000 0.626235 0.431827 As\n0.250000 0.126235 0.068173 As\n0.750000 0.226424 0.781156 As\n0.750000 0.726424 0.718844 As\n0.250000 0.773576 0.218844 As\n0.250000 0.273576 0.281156 As\n",
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"formula_full": "K4 Sn12 As12",
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},
{
"id": "mp-1187336",
"created_at": "2022-09-04T14:39:31.465442Z",
"structure_string": "Tb1 Er1 In2\n1.0\n0.000000 3.750948 3.750948\n3.750948 0.000000 3.750948\n3.750948 3.750948 0.000000\nTb Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"spacegroup": 225
},
{
"id": "mp-1225810",
"created_at": "2022-09-04T14:45:59.935190Z",
"structure_string": "Cu2 Si1 Te3\n1.0\n-2.126374 2.972275 6.294105\n2.126374 -2.972275 6.294105\n2.126374 2.972275 -6.294105\nCu Si Te\n2 1 3\ndirect\n0.163407 0.167266 0.996141 Cu\n0.828875 0.832734 0.996141 Cu\n0.510495 0.500000 0.010495 Si\n0.917827 0.667195 0.250632 Te\n0.583438 0.332805 0.250632 Te\n0.245956 0.000000 0.245956 Te\n",
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"density": 5.614235072393881,
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"spacegroup": 44
},
{
"id": "mp-28855",
"created_at": "2022-09-04T14:39:26.775022Z",
"structure_string": "Cd8 O2 F12\n1.0\n7.645479 0.000000 0.000000\n0.000000 7.645479 0.000000\n0.000000 0.000000 5.523069\nCd O F\n8 2 12\ndirect\n0.500000 0.248910 0.197157 Cd\n0.500000 0.751090 0.197157 Cd\n0.251090 0.000000 0.697157 Cd\n0.748910 0.000000 0.697157 Cd\n0.248910 0.500000 0.802843 Cd\n0.000000 0.251090 0.302843 Cd\n0.000000 0.748910 0.302843 Cd\n0.751090 0.500000 0.802843 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.921543 F\n0.500000 0.000000 0.421543 F\n0.000000 0.500000 0.578457 F\n0.000000 0.500000 0.078457 F\n0.786949 0.786949 0.000000 F\n0.286949 0.713051 0.500000 F\n0.286949 0.286949 0.500000 F\n0.786949 0.213051 0.000000 F\n0.213051 0.786949 0.000000 F\n0.713051 0.713051 0.500000 F\n0.213051 0.213051 0.000000 F\n0.713051 0.286949 0.500000 F\n",
"nsites": 22,
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"volume": 322.84188057822325,
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"formula_full": "Cd8 O2 F12",
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"energy": -90.77467479,
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},
{
"id": "mp-1234499",
"created_at": "2022-09-04T14:48:11.485411Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.489300 0.013698 0.110255\n0.018643 12.686633 -0.103502\n0.166407 -0.097530 12.872988\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.674997 0.786148 0.639788 Mg\n0.639060 0.736069 0.856424 Tl\n0.334620 0.247266 0.252586 Tl\n0.814263 0.332133 0.976144 Pb\n0.354289 0.194532 0.614203 Pb\n0.175680 0.655793 0.033800 Pb\n0.642546 0.386557 0.694137 Pb\n0.640188 0.117200 0.799601 Pb\n0.650948 0.810703 0.367107 Pb\n0.185414 0.843365 0.465965 Pb\n0.822017 0.982629 0.160318 Pb\n0.362697 0.615449 0.302829 Pb\n0.181781 0.482606 0.663243 Pb\n0.815839 0.171108 0.510541 Pb\n0.364009 0.877391 0.181327 Pb\n0.346479 0.308781 0.882194 Pb\n0.162754 0.031826 0.833271 Pb\n0.667418 0.686648 0.092976 Pb\n0.817277 0.524234 0.329355 Pb\n0.910382 0.874240 0.964815 Br\n0.114036 0.145347 0.030884 Br\n0.111111 0.455165 0.134996 Br\n0.600914 0.432959 0.133741 Br\n0.367945 0.560240 0.862861 Br\n0.401389 0.634027 0.566342 Br\n0.110715 0.362402 0.465975 Br\n0.120617 0.042997 0.359404 Br\n0.602501 0.075539 0.360618 Br\n0.010902 0.755936 0.255225 Br\n0.871639 0.954617 0.618044 Br\n0.427771 0.926055 0.615870 Br\n0.888879 0.531517 0.871042 Br\n0.617219 0.366217 0.434977 Br\n0.365143 0.883673 0.929131 Br\n0.881465 0.655660 0.540350 Br\n0.607602 0.129435 0.060635 Br\n0.991022 0.250225 0.744701 Br\n0.626278 0.205688 0.639452 O\n0.369356 0.144141 0.792042 O\n0.387161 0.695289 0.136807 O\n0.624347 0.640136 0.313702 O\n0.634514 0.854625 0.188654 O\n0.369937 0.358189 0.699986 O\n0.619554 0.298446 0.855027 O\n0.379388 0.799712 0.347033 O\n",
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{
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{
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{
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"energy_uncorrected": -33.00683176,
"band_gap": 3.3265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.815000Z",
"spacegroup": 99
},
{
"id": "mp-1078733",
"created_at": "2022-09-04T14:40:10.227739Z",
"structure_string": "Yb3 Al3 Ni3\n1.0\n3.371432 -5.839491 0.000000\n3.371432 5.839491 0.000000\n0.000000 0.000000 4.120986\nYb Al Ni\n3 3 3\ndirect\n0.418144 0.418144 0.500000 Yb\n0.581856 0.000000 0.500000 Yb\n0.000000 0.581856 0.500000 Yb\n0.764954 0.764954 0.000000 Al\n0.235046 0.000000 0.000000 Al\n0.000000 0.235046 0.000000 Al\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Yb",
"density": 7.942757908027307,
"density_atomic": 0.055465377940808365,
"volume": 162.2633854510941,
"volume_molar": 10.857477193118054,
"formula_full": "Yb3 Al3 Ni3",
"formula_reduced": "YbAlNi",
"formula_anonymous": "ABC",
"energy": -37.13263943,
"energy_per_atom": -4.125848825555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.13263943,
"band_gap": 0.0,
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"total_magnetization": 0.000405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.080000Z",
"spacegroup": 189
},
{
"id": "mp-1234249",
"created_at": "2022-09-04T14:43:56.006254Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.465128 -0.047545 0.028543\n-0.072739 12.628872 -0.231361\n0.044962 -0.233574 12.957983\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.099149 0.580940 0.464084 Mg\n0.654797 0.764783 0.755587 Tl\n0.345122 0.237870 0.247060 Tl\n0.826034 0.331399 0.977583 Pb\n0.353832 0.185656 0.621971 Pb\n0.172415 0.673616 0.019803 Pb\n0.645586 0.382288 0.697486 Pb\n0.647615 0.109558 0.801299 Pb\n0.660062 0.810011 0.372746 Pb\n0.183501 0.832413 0.460389 Pb\n0.831583 0.982925 0.156824 Pb\n0.354838 0.614294 0.289568 Pb\n0.176773 0.470574 0.702390 Pb\n0.818738 0.161394 0.520597 Pb\n0.364757 0.891245 0.193631 Pb\n0.366793 0.300009 0.893567 Pb\n0.178116 0.015266 0.833638 Pb\n0.649198 0.695025 0.108984 Pb\n0.818589 0.511398 0.310792 Pb\n0.878203 0.870910 0.950917 Br\n0.118727 0.136819 0.033359 Br\n0.106341 0.473440 0.138024 Br\n0.595678 0.432554 0.120487 Br\n0.395244 0.566295 0.871128 Br\n0.366602 0.620628 0.573378 Br\n0.118885 0.373277 0.477201 Br\n0.107333 0.047625 0.354564 Br\n0.601156 0.068660 0.367706 Br\n0.005147 0.779931 0.220513 Br\n0.885121 0.963197 0.627733 Br\n0.394908 0.926558 0.635434 Br\n0.883293 0.535188 0.875613 Br\n0.612658 0.367897 0.436193 Br\n0.386223 0.870384 0.936351 Br\n0.859450 0.621282 0.581119 Br\n0.601774 0.135122 0.063737 Br\n0.002703 0.248404 0.752591 Br\n0.626034 0.198017 0.644050 O\n0.374607 0.137900 0.798460 O\n0.373172 0.708030 0.136723 O\n0.650174 0.646676 0.284335 O\n0.635592 0.861000 0.198121 O\n0.374711 0.351080 0.715104 O\n0.634741 0.293417 0.856401 O\n0.389027 0.798381 0.349842 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.372963811318725,
"density_atomic": 0.03249670190484763,
"volume": 1384.7559094385272,
"volume_molar": 18.531544455290273,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.66073152,
"energy_per_atom": -4.125794033777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.16473152,
"band_gap": 0.8283,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.538000Z",
"spacegroup": 1
}
]
}