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{
"id": "mp-867364",
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{
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{
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"spacegroup": 123
},
{
"id": "mp-1225844",
"created_at": "2022-09-04T14:43:58.741429Z",
"structure_string": "Cu1 Bi12 Ir3\n1.0\n4.242423 0.000000 0.000000\n0.000000 9.126948 0.000000\n0.000000 0.054610 11.685327\nCu Bi Ir\n1 12 3\ndirect\n0.500000 0.596030 0.977416 Cu\n0.500000 0.795548 0.613080 Bi\n0.500000 0.287918 0.887699 Bi\n0.000000 0.206734 0.389450 Bi\n0.000000 0.696355 0.114136 Bi\n0.500000 0.893241 0.909363 Bi\n0.500000 0.392249 0.597705 Bi\n0.000000 0.117825 0.090175 Bi\n0.000000 0.611309 0.403997 Bi\n0.500000 0.907022 0.320118 Bi\n0.500000 0.398642 0.181284 Bi\n0.000000 0.093082 0.679980 Bi\n0.000000 0.589598 0.818128 Bi\n0.500000 0.100439 0.521626 Ir\n0.000000 0.413375 0.017890 Ir\n0.000000 0.900634 0.477953 Ir\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Cu-Ir",
"density": 11.553089457816597,
"density_atomic": 0.035362223748401034,
"volume": 452.4602330961573,
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"formula_full": "Cu1 Bi12 Ir3",
"formula_reduced": "Cu(Bi4Ir)3",
"formula_anonymous": "AB3C12",
"energy": -77.09362798,
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"updated_at": "2021-11-28T01:36:10.382000Z",
"spacegroup": 6
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{
"id": "mp-1187206",
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"structure_string": "Ta3 W1\n1.0\n0.000000 3.278822 3.278822\n3.278822 0.000000 3.278822\n3.278822 3.278822 0.000000\nTa W\n3 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 W\n",
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"density": 17.1163423141024,
"density_atomic": 0.056738320266844035,
"volume": 70.49909093515173,
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"formula_full": "Ta3 W1",
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{
"id": "mp-1078646",
"created_at": "2022-09-04T14:43:58.747421Z",
"structure_string": "K2 Cu1 Cl4 O2\n1.0\n-3.811069 3.811069 3.959144\n3.811069 -3.811069 3.959144\n3.811069 3.811069 -3.959144\nK Cu Cl O\n2 1 4 2\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.211428 0.788572 0.000000 Cl\n0.788572 0.211428 0.000000 Cl\n0.211428 0.211428 0.422856 Cl\n0.788572 0.788572 0.577143 Cl\n0.577617 0.577617 0.000000 O\n0.422383 0.422383 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O",
"density": 2.2780699140886127,
"density_atomic": 0.03912799519717838,
"volume": 230.0143402350707,
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"formula_full": "K2 Cu1 Cl4 O2",
"formula_reduced": "K2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -33.13959216,
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"spacegroup": 139
},
{
"id": "mp-559026",
"created_at": "2022-09-04T14:43:58.749644Z",
"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.793299 0.000000 0.000000\n-2.919124 6.377981 0.000000\n-3.204321 -2.143984 7.038278\nMn V Te O\n2 4 2 14\ndirect\n0.439478 0.063900 0.176361 Mn\n0.560522 0.936100 0.823639 Mn\n0.025798 0.887040 0.667029 V\n0.507794 0.566589 0.327878 V\n0.492206 0.433411 0.672122 V\n0.974202 0.112960 0.332971 V\n0.057739 0.693353 0.290084 Te\n0.942261 0.306647 0.709916 Te\n0.145774 0.984223 0.255314 O\n0.448814 0.366459 0.154518 O\n0.176725 0.182129 0.630803 O\n0.343298 0.741212 0.252599 O\n0.214809 0.778510 0.559921 O\n0.656702 0.258788 0.747401 O\n0.823275 0.817871 0.369197 O\n0.749456 0.093874 0.118706 O\n0.854226 0.015777 0.744686 O\n0.265032 0.408535 0.414823 O\n0.551186 0.633541 0.845482 O\n0.785191 0.221490 0.440079 O\n0.250544 0.906126 0.881294 O\n0.734968 0.591465 0.585177 O\n",
"nsites": 22,
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{
"id": "mp-976025",
"created_at": "2022-09-04T14:43:58.835975Z",
"structure_string": "Li3 Ga1\n1.0\n-1.952719 1.952719 4.240797\n1.952719 -1.952719 4.240797\n1.952719 1.952719 -4.240797\nLi Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ga\n",
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"spacegroup": 139
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{
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"structure_string": "Ca1 Mg3 C4 O12\n1.0\n3.826836 -4.807224 0.000000\n3.826836 4.807224 0.000000\n-2.211939 0.000000 5.732487\nCa Mg C O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.457459 0.542541 Mg\n0.542541 0.000000 0.457459 Mg\n0.457459 0.542541 0.000000 Mg\n0.500000 0.043349 0.956651 C\n0.956651 0.500000 0.043349 C\n0.043349 0.956651 0.500000 C\n0.500000 0.500000 0.500000 C\n0.380646 0.191519 0.974973 O\n0.025027 0.808481 0.619354 O\n0.808481 0.619354 0.025027 O\n0.619354 0.025027 0.808481 O\n0.634967 0.365033 0.500000 O\n0.365033 0.500000 0.634967 O\n0.500000 0.634967 0.365033 O\n0.907902 0.092098 0.500000 O\n0.092098 0.500000 0.907902 O\n0.500000 0.907902 0.092098 O\n0.191519 0.974973 0.380646 O\n0.974973 0.380646 0.191519 O\n",
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{
"id": "mp-757387",
"created_at": "2022-09-04T14:43:58.850300Z",
"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
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{
"id": "mp-1196333",
"created_at": "2022-09-04T14:43:58.867058Z",
"structure_string": "Cu2 H56 C20 N12 Cl8\n1.0\n0.000000 -8.715877 0.000000\n-9.994584 -4.357938 0.000000\n-0.612668 -4.357938 -12.931279\nCu H C N Cl\n2 56 20 12 8\ndirect\n0.219107 0.250000 0.750000 Cu\n0.780893 0.750000 0.250000 Cu\n0.812785 0.197980 0.929993 H\n0.940758 0.302020 0.570007 H\n0.187215 0.802020 0.070007 H\n0.059242 0.697980 0.429993 H\n0.384472 0.311748 0.126157 H\n0.822377 0.188252 0.373843 H\n0.615528 0.688252 0.873843 H\n0.177623 0.811748 0.626157 H\n0.929446 0.193578 0.017659 H\n0.140682 0.306422 0.482341 H\n0.070554 0.806422 0.982341 H\n0.859318 0.693578 0.517659 H\n0.316231 0.370585 0.291794 H\n0.978610 0.129415 0.208206 H\n0.683769 0.629415 0.708206 H\n0.021390 0.870585 0.791794 H\n0.534434 0.248048 0.276746 H\n0.059227 0.251952 0.223254 H\n0.465566 0.751952 0.723254 H\n0.940773 0.748048 0.776746 H\n0.311597 0.613835 0.241899 H\n0.167331 0.886165 0.258101 H\n0.688403 0.386165 0.758101 H\n0.832669 0.113835 0.741899 H\n0.776653 0.503327 0.093269 H\n0.373249 0.996673 0.406731 H\n0.223347 0.496673 0.906731 H\n0.626751 0.003327 0.593269 H\n0.506784 0.594610 0.272026 H\n0.373420 0.905390 0.227974 H\n0.493216 0.405390 0.727974 H\n0.626580 0.094610 0.772026 H\n0.514484 0.139369 0.152829 H\n0.806682 0.360631 0.347171 H\n0.485516 0.860631 0.847171 H\n0.193318 0.639369 0.652829 H\n0.505922 0.198636 0.023964 H\n0.728521 0.301364 0.476036 H\n0.494078 0.801364 0.976036 H\n0.271479 0.698636 0.523964 H\n0.456017 0.387361 0.355755 H\n0.199133 0.112639 0.144245 H\n0.543983 0.612639 0.644245 H\n0.800867 0.887361 0.855755 H\n0.828506 0.073524 0.034315 H\n0.936345 0.426476 0.465685 H\n0.171494 0.926476 0.965685 H\n0.063655 0.573524 0.534315 H\n0.827300 0.417682 0.983381 H\n0.228363 0.082318 0.516619 H\n0.172700 0.582318 0.016619 H\n0.771637 0.917682 0.483381 H\n0.493786 0.631683 0.141536 H\n0.267005 0.868317 0.358464 H\n0.506214 0.368317 0.858464 H\n0.732995 0.131683 0.641536 H\n0.643100 0.379236 0.111396 C\n0.133732 0.120764 0.388604 C\n0.356900 0.620764 0.888604 C\n0.866268 0.879236 0.611396 C\n0.452122 0.354397 0.285135 C\n0.091654 0.145603 0.214865 C\n0.547878 0.645603 0.714865 C\n0.908346 0.854397 0.785135 C\n0.454666 0.577353 0.214171 C\n0.246189 0.922647 0.285829 C\n0.545334 0.422647 0.785829 C\n0.753811 0.077353 0.714171 C\n0.816797 0.177637 0.011072 C\n0.005506 0.322363 0.488928 C\n0.183203 0.822363 0.988928 C\n0.994494 0.677637 0.511072 C\n0.505098 0.226599 0.097860 C\n0.829557 0.273401 0.402140 C\n0.494902 0.773401 0.902140 C\n0.170443 0.726599 0.597860 C\n0.517947 0.434651 0.197169 N\n0.149768 0.065349 0.302831 N\n0.482053 0.565349 0.802831 N\n0.850232 0.934651 0.697169 N\n0.754313 0.439752 0.057873 N\n0.251938 0.060248 0.442127 N\n0.245687 0.560248 0.942127 N\n0.748062 0.939752 0.557873 N\n0.655982 0.264214 0.079433 N\n0.999629 0.235786 0.420567 N\n0.344018 0.735786 0.920567 N\n0.000371 0.764214 0.579433 N\n0.994450 0.449401 0.801746 Cl\n0.245597 0.050599 0.698254 Cl\n0.005550 0.550599 0.198254 Cl\n0.754403 0.949401 0.301746 Cl\n0.363972 0.315774 0.594751 Cl\n0.274497 0.184226 0.905249 Cl\n0.636028 0.684226 0.405249 Cl\n0.725503 0.815774 0.094751 Cl\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.2905226986327407,
"density_atomic": 0.08699790180967622,
"volume": 1126.4639486868646,
"volume_molar": 6.922167816385424,
"formula_full": "Cu2 H56 C20 N12 Cl8",
"formula_reduced": "CuH28C10(N3Cl2)2",
"formula_anonymous": "AB4C6D10E28",
"energy": -529.84633655,
"energy_per_atom": -5.406595270918368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.60233655,
"band_gap": 0.735,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0895497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.528000Z",
"spacegroup": 15
},
{
"id": "mp-560459",
"created_at": "2022-09-04T14:43:58.913878Z",
"structure_string": "Rb6 Al4 P6 O24\n1.0\n4.389092 -8.687301 0.000000\n4.389092 8.687301 0.000000\n0.000000 0.000000 8.956704\nRb Al P O\n6 4 6 24\ndirect\n0.161748 0.932357 0.473543 Rb\n0.067643 0.838252 0.973543 Rb\n0.357352 0.357352 0.178227 Rb\n0.932357 0.161748 0.473543 Rb\n0.838252 0.067643 0.973543 Rb\n0.642648 0.642648 0.678227 Rb\n0.179380 0.514171 0.819025 Al\n0.485829 0.820620 0.319025 Al\n0.820620 0.485829 0.319025 Al\n0.514171 0.179380 0.819025 Al\n0.466085 0.875783 0.659148 P\n0.765805 0.765805 0.252968 P\n0.234195 0.234195 0.752968 P\n0.533915 0.124217 0.159148 P\n0.875783 0.466085 0.659148 P\n0.124217 0.533915 0.159148 P\n0.632828 0.774727 0.349715 O\n0.651774 0.956223 0.688142 O\n0.305636 0.648803 0.229388 O\n0.147733 0.580806 0.989665 O\n0.593359 0.016139 0.220238 O\n0.016139 0.593359 0.220238 O\n0.367172 0.225273 0.849715 O\n0.304881 0.304881 0.597863 O\n0.225273 0.367172 0.849715 O\n0.774727 0.632828 0.349715 O\n0.852267 0.419194 0.489665 O\n0.694364 0.351197 0.729388 O\n0.043777 0.348226 0.188142 O\n0.060593 0.060593 0.756333 O\n0.648803 0.305636 0.229388 O\n0.695119 0.695119 0.097863 O\n0.406641 0.983861 0.720238 O\n0.939407 0.939407 0.256333 O\n0.983861 0.406641 0.720238 O\n0.580806 0.147733 0.989665 O\n0.419194 0.852267 0.489665 O\n0.956223 0.651774 0.688142 O\n0.348226 0.043777 0.188142 O\n0.351197 0.694364 0.729388 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Rb",
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P-Rb",
"density": 2.894429823484441,
"density_atomic": 0.05856285220968196,
"volume": 683.0268419437905,
"volume_molar": 10.283209462609445,
"formula_full": "Rb6 Al4 P6 O24",
"formula_reduced": "Rb3Al2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -289.41515658,
"energy_per_atom": -7.235378914499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.92715658,
"band_gap": 4.3548,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.797000Z",
"spacegroup": 36
}
]
}