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{
"id": "mp-29645",
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"structure_string": "Nb4 Cr8 Si10\n1.0\n-2.428695 3.757039 7.899888\n2.428695 -3.757039 7.899888\n2.428695 3.757039 -7.899888\nNb Cr Si\n4 8 10\ndirect\n0.978705 0.358707 0.619998 Nb\n0.021295 0.641293 0.380002 Nb\n0.261290 0.141293 0.119998 Nb\n0.738710 0.858707 0.880002 Nb\n0.307632 0.057632 0.750000 Cr\n0.692368 0.442368 0.750000 Cr\n0.805593 0.060855 0.744737 Cr\n0.194407 0.939145 0.255263 Cr\n0.683882 0.439145 0.244737 Cr\n0.316118 0.560855 0.755263 Cr\n0.692368 0.942368 0.250000 Cr\n0.307632 0.557632 0.250000 Cr\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.357943 0.435032 0.922912 Si\n0.642057 0.564968 0.077088 Si\n0.003720 0.211817 0.791903 Si\n0.996280 0.788183 0.208097 Si\n0.580087 0.288183 0.291903 Si\n0.419913 0.711817 0.708097 Si\n0.512120 0.935032 0.577088 Si\n0.487880 0.064968 0.422912 Si\n",
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{
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"structure_string": "Er2 Mg2 Ru1\n1.0\n-1.687238 1.687238 10.379544\n1.687238 -1.687238 10.379544\n1.687238 1.687238 -10.379544\nEr Mg Ru\n2 2 1\ndirect\n0.578673 0.578673 0.000000 Er\n0.421327 0.421327 0.000000 Er\n0.798641 0.798641 0.000000 Mg\n0.201359 0.201359 0.000000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:34:35.201000Z",
"spacegroup": 139
},
{
"id": "mp-11192",
"created_at": "2022-09-04T14:39:46.300009Z",
"structure_string": "Ta3 Si6\n1.0\n2.403116 -4.162319 0.000000\n2.403116 4.162319 0.000000\n0.000000 0.000000 6.604105\nTa Si\n3 6\ndirect\n0.000000 0.500000 0.333333 Ta\n0.500000 0.500000 0.666667 Ta\n0.500000 0.000000 0.000000 Ta\n0.840893 0.681786 0.000000 Si\n0.159107 0.840893 0.666667 Si\n0.681786 0.840893 0.333333 Si\n0.159107 0.318214 0.000000 Si\n0.840893 0.159107 0.666667 Si\n0.318214 0.159107 0.333333 Si\n",
"nsites": 9,
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"elements": [
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"formula_full": "Ta3 Si6",
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"formula_anonymous": "AB2",
"energy": -71.995942,
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"spacegroup": 181
},
{
"id": "mp-754168",
"created_at": "2022-09-04T14:39:41.934787Z",
"structure_string": "Co2 Ni4 O8\n1.0\n0.000000 4.132424 4.132424\n4.132424 0.000000 4.132424\n4.132424 4.132424 0.000000\nCo Ni O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.848831 0.383723 0.383723 O\n0.383723 0.383723 0.383723 O\n0.866277 0.401169 0.866277 O\n0.866277 0.866277 0.401169 O\n0.383723 0.383723 0.848831 O\n0.383723 0.848831 0.383723 O\n0.401169 0.866277 0.866277 O\n0.866277 0.866277 0.866277 O\n",
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"density": 5.654836351290609,
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"volume": 141.13821518381508,
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"formula_full": "Co2 Ni4 O8",
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"energy": -93.22497872,
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"spacegroup": 227
},
{
"id": "mp-1215741",
"created_at": "2022-09-04T14:39:41.937561Z",
"structure_string": "Zn2 Cr3 Fe1 O8\n1.0\n-4.251864 -4.251854 -0.008300\n-0.008298 4.251853 -4.251867\n4.251852 -0.008287 -4.251856\nZn Cr Fe O\n2 3 1 8\ndirect\n0.249414 0.750586 0.750587 Zn\n0.000587 0.999412 0.999414 Zn\n0.625002 0.875003 0.375002 Cr\n0.625004 0.375010 0.874998 Cr\n0.124989 0.374995 0.374994 Cr\n0.625001 0.374999 0.375001 Fe\n0.863128 0.136872 0.136874 O\n0.386873 0.613126 0.613127 O\n0.864849 0.591552 0.135153 O\n0.864849 0.135151 0.591554 O\n0.408449 0.135151 0.135153 O\n0.385152 0.158447 0.614849 O\n0.385152 0.614848 0.158447 O\n0.841553 0.614848 0.614848 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O-Zn",
"density": 5.068841762338594,
"density_atomic": 0.09080146145977015,
"volume": 154.1825404011007,
"volume_molar": 6.632206864498681,
"formula_full": "Zn2 Cr3 Fe1 O8",
"formula_reduced": "Zn2Cr3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -109.56353006,
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"updated_at": "2021-11-28T01:34:39.319000Z",
"spacegroup": 166
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{
"id": "mp-26574",
"created_at": "2022-09-04T14:39:41.942517Z",
"structure_string": "Bi4 P16 O48\n1.0\n13.369232 0.000000 0.000000\n0.000000 7.320850 0.000000\n0.000000 7.071833 9.845034\nBi P O\n4 16 48\ndirect\n0.223745 0.961076 0.021908 Bi\n0.723745 0.038924 0.478092 Bi\n0.276255 0.961076 0.521908 Bi\n0.776255 0.038924 0.978092 Bi\n0.897567 0.506063 0.244551 P\n0.113107 0.391637 0.230851 P\n0.591662 0.059502 0.205073 P\n0.397567 0.493937 0.255449 P\n0.626004 0.841783 0.802630 P\n0.408338 0.940498 0.794927 P\n0.886893 0.608363 0.769149 P\n0.102433 0.493937 0.755449 P\n0.602433 0.506063 0.744551 P\n0.386893 0.391637 0.730851 P\n0.373996 0.158217 0.197370 P\n0.126004 0.158217 0.697370 P\n0.873996 0.841783 0.302630 P\n0.091662 0.940498 0.294927 P\n0.613107 0.608363 0.269149 P\n0.908338 0.059502 0.705073 P\n0.658299 0.144011 0.085189 O\n0.890201 0.691912 0.094405 O\n0.144566 0.603806 0.098558 O\n0.293708 0.161293 0.110543 O\n0.341701 0.855989 0.914811 O\n0.109799 0.308088 0.905595 O\n0.855434 0.396194 0.901442 O\n0.706292 0.838707 0.889457 O\n0.519485 0.857814 0.858276 O\n0.311425 0.291951 0.844049 O\n0.130011 0.983504 0.849081 O\n0.623286 0.593379 0.836756 O\n0.665717 0.299927 0.796885 O\n0.919512 0.788263 0.797865 O\n0.488126 0.427275 0.787063 O\n0.889997 0.127052 0.799430 O\n0.988126 0.572725 0.712937 O\n0.688575 0.708049 0.155951 O\n0.389997 0.872948 0.700570 O\n0.419512 0.211737 0.702135 O\n0.123286 0.406621 0.663244 O\n0.811425 0.708049 0.655951 O\n0.630011 0.016496 0.650919 O\n0.019485 0.142186 0.641724 O\n0.355434 0.603806 0.598558 O\n0.206292 0.161293 0.610543 O\n0.609799 0.691912 0.594405 O\n0.841701 0.144011 0.585189 O\n0.158299 0.855989 0.414811 O\n0.390201 0.308088 0.405595 O\n0.793708 0.838707 0.389457 O\n0.644566 0.396194 0.401442 O\n0.980515 0.857814 0.358276 O\n0.369989 0.983504 0.349081 O\n0.188575 0.291951 0.344049 O\n0.876714 0.593379 0.336756 O\n0.580488 0.788263 0.297865 O\n0.610003 0.127052 0.299430 O\n0.834283 0.299927 0.296885 O\n0.011874 0.427275 0.287063 O\n0.110003 0.872948 0.200570 O\n0.511874 0.572725 0.212937 O\n0.080488 0.211737 0.202135 O\n0.334283 0.700073 0.203115 O\n0.376714 0.406621 0.163244 O\n0.869989 0.016496 0.150919 O\n0.480515 0.142186 0.141724 O\n0.165717 0.700073 0.703115 O\n",
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"density": 3.6180469732555625,
"density_atomic": 0.07057058606163416,
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"formula_full": "Bi4 P16 O48",
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{
"id": "mp-1222638",
"created_at": "2022-09-04T14:39:41.943620Z",
"structure_string": "Li1 Mg4 Al1 Mo6 O24\n1.0\n6.994960 0.000000 0.000000\n-1.687085 8.208730 0.000000\n-2.904150 -1.631331 9.288145\nLi Mg Al Mo O\n1 4 1 6 24\ndirect\n0.965420 0.391330 0.215750 Li\n0.464186 0.806140 0.011844 Mg\n0.541852 0.192753 0.000073 Mg\n0.751638 0.801559 0.587364 Mg\n0.246284 0.200248 0.401035 Mg\n0.039114 0.617578 0.793377 Al\n0.017757 0.798206 0.115718 Mo\n0.980292 0.207896 0.874683 Mo\n0.506730 0.493289 0.257614 Mo\n0.498016 0.511080 0.746103 Mo\n0.698388 0.106610 0.339395 Mo\n0.301748 0.891070 0.663839 Mo\n0.553425 0.210432 0.424055 O\n0.451677 0.784932 0.587746 O\n0.645568 0.364421 0.182205 O\n0.337815 0.632004 0.816081 O\n0.012074 0.632565 0.209908 O\n0.992802 0.399087 0.794620 O\n0.146945 0.983807 0.242100 O\n0.856014 0.024915 0.743748 O\n0.450195 0.641903 0.145423 O\n0.540711 0.360368 0.854231 O\n0.664797 0.597625 0.431845 O\n0.346711 0.403298 0.575227 O\n0.553222 0.023726 0.147772 O\n0.445208 0.977048 0.849835 O\n0.758385 0.801884 0.026351 O\n0.234650 0.194390 0.963348 O\n0.133235 0.755704 0.966436 O\n0.852421 0.221092 0.007113 O\n0.265237 0.373959 0.264473 O\n0.755487 0.622147 0.743044 O\n0.743891 0.939311 0.429071 O\n0.248045 0.051424 0.568705 O\n0.950907 0.233507 0.363909 O\n0.049151 0.752691 0.655961 O\n",
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{
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"structure_string": "K2 Na2 Pr2 Ta2 O10\n1.0\n5.818101 0.000000 0.000000\n0.000000 5.818101 0.000000\n0.000000 0.000000 8.339488\nK Na Pr Ta O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.240898 Na\n0.500000 0.000000 0.759102 Na\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.255426 Ta\n0.000000 0.500000 0.744574 Ta\n0.500000 0.000000 0.032794 O\n0.270785 0.770785 0.326130 O\n0.729215 0.770785 0.326130 O\n0.270785 0.229215 0.326130 O\n0.729215 0.229215 0.326130 O\n0.770785 0.270785 0.673870 O\n0.229215 0.270785 0.673870 O\n0.770785 0.729215 0.673870 O\n0.229215 0.729215 0.673870 O\n0.000000 0.500000 0.967206 O\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:39:41.953523Z",
"structure_string": "W1 O3\n1.0\n3.862706 0.000000 0.000000\n0.000000 3.862706 0.000000\n0.000000 0.000000 3.862706\nW O\n1 3\ndirect\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.679733427770085,
"density_atomic": 0.06940408432296333,
"volume": 57.6334957664234,
"volume_molar": 8.676925599906646,
"formula_full": "W1 O3",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -36.53468993,
"energy_per_atom": -9.1336724825,
"energy_above_hull": null,
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"energy_uncorrected": -30.03568993,
"band_gap": 1.1124,
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"updated_at": "2021-11-28T01:34:30.695000Z",
"spacegroup": 221
},
{
"id": "mp-726822",
"created_at": "2022-09-04T14:39:42.319360Z",
"structure_string": "Pb2 Cl4 O14\n1.0\n3.960207 6.061079 0.000000\n-3.960207 6.061079 0.000000\n0.000000 5.443028 6.628612\nPb Cl O\n2 4 14\ndirect\n0.375398 0.624602 0.250000 Pb\n0.624602 0.375398 0.750000 Pb\n0.805743 0.795347 0.190357 Cl\n0.795347 0.805743 0.690357 Cl\n0.194257 0.204653 0.809643 Cl\n0.204653 0.194257 0.309643 Cl\n0.728228 0.879454 0.029038 O\n0.879454 0.728228 0.529038 O\n0.271772 0.120546 0.970962 O\n0.120546 0.271772 0.470962 O\n0.049183 0.718424 0.109301 O\n0.718424 0.049183 0.609301 O\n0.950817 0.281576 0.890699 O\n0.281576 0.950817 0.390699 O\n0.694167 0.589656 0.356012 O\n0.589656 0.694167 0.856012 O\n0.305833 0.410344 0.643988 O\n0.410344 0.305833 0.143988 O\n0.687580 0.312420 0.250000 O\n0.312420 0.687580 0.750000 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-O-Pb",
"density": 4.071332961320027,
"density_atomic": 0.06285062048513948,
"volume": 318.214837747367,
"volume_molar": 9.581672724176027,
"formula_full": "Pb2 Cl4 O14",
"formula_reduced": "PbCl2O7",
"formula_anonymous": "AB2C7",
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"updated_at": "2021-11-28T01:34:34.742000Z",
"spacegroup": 15
}
]
}