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{
"id": "mp-640370",
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"structure_string": "Ce2 Zn22\n1.0\n-5.301739 5.301739 3.471717\n5.301739 -5.301739 3.471717\n5.301739 5.301739 -3.471717\nCe Zn\n2 22\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.756144 0.170155 0.827028 Zn\n0.625000 0.875000 0.250000 Zn\n0.070884 0.243856 0.414011 Zn\n0.343127 0.170155 0.414011 Zn\n0.070884 0.656873 0.827028 Zn\n0.906873 0.579845 0.085989 Zn\n0.343127 0.929116 0.172972 Zn\n0.750000 0.250000 0.500000 Zn\n0.906873 0.820884 0.327028 Zn\n0.500000 0.500000 0.000000 Zn\n0.420155 0.093127 0.914011 Zn\n0.625000 0.375000 0.250000 Zn\n0.493856 0.579845 0.672972 Zn\n0.179116 0.093127 0.672972 Zn\n0.756144 0.929116 0.585989 Zn\n0.829845 0.656873 0.585989 Zn\n0.420155 0.506144 0.327028 Zn\n0.493856 0.820884 0.914011 Zn\n0.179116 0.506144 0.085989 Zn\n0.829845 0.243856 0.172972 Zn\n0.125000 0.375000 0.750000 Zn\n0.625000 0.375000 0.750000 Zn\n",
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{
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"formula_full": "Y5 Mo2 O12",
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{
"id": "mp-1191925",
"created_at": "2022-09-04T14:43:10.465540Z",
"structure_string": "Li2 Mn1 V4 O14\n1.0\n0.000000 3.588923 0.000000\n2.095042 0.000000 -7.735806\n-9.792533 -1.794462 0.000000\nLi Mn V O\n2 1 4 14\ndirect\n0.243320 0.298280 0.486639 Li\n0.756680 0.701720 0.513361 Li\n0.000000 0.000000 0.000000 Mn\n0.098993 0.431321 0.197987 V\n0.901007 0.568679 0.802013 V\n0.588029 0.737931 0.176057 V\n0.411971 0.262069 0.823943 V\n0.186787 0.489996 0.373574 O\n0.813213 0.510004 0.626426 O\n0.574844 0.471913 0.149687 O\n0.425156 0.528087 0.850313 O\n0.066607 0.661434 0.133213 O\n0.933393 0.338566 0.866787 O\n0.075504 0.210062 0.151009 O\n0.924496 0.789938 0.848991 O\n0.545419 0.905464 0.090837 O\n0.454581 0.094536 0.909163 O\n0.673744 0.820500 0.347487 O\n0.326256 0.179500 0.652513 O\n0.289975 0.795013 0.579949 O\n0.710025 0.204987 0.420051 O\n",
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"volume": 271.87217044941394,
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"formula_full": "Li2 Mn1 V4 O14",
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},
{
"id": "mp-569713",
"created_at": "2022-09-04T14:43:07.966249Z",
"structure_string": "La1 Al2 Zn2\n1.0\n-2.130564 2.130564 5.531058\n2.130564 -2.130564 5.531058\n2.130564 2.130564 -5.531058\nLa Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.613216 0.613216 0.000000 Zn\n0.386784 0.386784 0.000000 Zn\n",
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"spacegroup": 139
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{
"id": "mp-555257",
"created_at": "2022-09-04T14:43:10.487126Z",
"structure_string": "Mg4 Bi2 P2 O12\n1.0\n3.950586 -6.052188 0.000000\n3.950586 6.052188 0.000000\n0.000000 0.000000 5.336547\nMg Bi P O\n4 2 2 12\ndirect\n0.098867 0.293431 0.250000 Mg\n0.706569 0.901133 0.250000 Mg\n0.901133 0.706569 0.750000 Mg\n0.293431 0.098867 0.750000 Mg\n0.403729 0.596271 0.750000 Bi\n0.596271 0.403729 0.250000 Bi\n0.197847 0.802153 0.250000 P\n0.802153 0.197847 0.750000 P\n0.672314 0.672314 0.000000 O\n0.875955 0.124046 0.507723 O\n0.106798 0.569961 0.250000 O\n0.893202 0.430039 0.750000 O\n0.672314 0.672314 0.500000 O\n0.430039 0.893202 0.250000 O\n0.327686 0.327686 0.000000 O\n0.327686 0.327686 0.500000 O\n0.124046 0.875955 0.007723 O\n0.569961 0.106798 0.750000 O\n0.875955 0.124046 0.992277 O\n0.124046 0.875955 0.492277 O\n",
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"energy": -138.70321034,
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{
"id": "mp-2882",
"created_at": "2022-09-04T14:43:07.994798Z",
"structure_string": "Y8 Cu8 O20\n1.0\n3.543212 0.000000 0.000000\n0.000000 10.928734 0.000000\n0.000000 0.000000 12.581265\nY Cu O\n8 8 20\ndirect\n0.277231 0.457381 0.827639 Y\n0.722769 0.542619 0.327639 Y\n0.222769 0.957381 0.827639 Y\n0.777231 0.042619 0.327639 Y\n0.278511 0.292466 0.500563 Y\n0.721489 0.707534 0.000563 Y\n0.221489 0.792466 0.500563 Y\n0.778511 0.207534 0.000563 Y\n0.841707 0.237943 0.716625 Cu\n0.158293 0.762057 0.216625 Cu\n0.658293 0.737943 0.716625 Cu\n0.341707 0.262057 0.216625 Cu\n0.662312 0.011776 0.611112 Cu\n0.337688 0.988224 0.111112 Cu\n0.837688 0.511776 0.611112 Cu\n0.162312 0.488224 0.111112 Cu\n0.271384 0.076180 0.972261 O\n0.728616 0.923820 0.472261 O\n0.228616 0.576180 0.972261 O\n0.771384 0.423820 0.472261 O\n0.725829 0.071999 0.761543 O\n0.274171 0.928001 0.261543 O\n0.774171 0.571999 0.761543 O\n0.225829 0.428001 0.261543 O\n0.146136 0.375332 0.664023 O\n0.853864 0.624668 0.164023 O\n0.353864 0.875332 0.664023 O\n0.646136 0.124668 0.164023 O\n0.779850 0.177577 0.565837 O\n0.220150 0.822423 0.065837 O\n0.720150 0.677577 0.565837 O\n0.279850 0.322423 0.065837 O\n0.273556 0.174004 0.355397 O\n0.726444 0.825996 0.855397 O\n0.226444 0.674004 0.355397 O\n0.773556 0.325996 0.855397 O\n",
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"formula_full": "Y8 Cu8 O20",
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{
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"structure_string": "As4 Ru4\n1.0\n3.352683 0.000000 0.000000\n0.000000 5.766234 0.000000\n0.000000 0.000000 6.426370\nAs Ru\n4 4\ndirect\n0.250000 0.696447 0.068172 As\n0.750000 0.303553 0.931828 As\n0.250000 0.196447 0.431828 As\n0.750000 0.803553 0.568172 As\n0.250000 0.501665 0.703740 Ru\n0.750000 0.498335 0.296260 Ru\n0.250000 0.001665 0.796260 Ru\n0.750000 0.998335 0.203740 Ru\n",
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{
"id": "mp-17392",
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"structure_string": "Sr4 Zn2 Ge4 O14\n1.0\n8.257759 0.000000 0.000000\n0.000000 8.257759 0.000000\n0.000000 0.000000 5.400839\nSr Zn Ge O\n4 2 4 14\ndirect\n0.665657 0.165657 0.507315 Sr\n0.834343 0.665657 0.492685 Sr\n0.165657 0.334343 0.492685 Sr\n0.334343 0.834343 0.507315 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.857099 0.357099 0.952907 Ge\n0.142901 0.642901 0.952907 Ge\n0.642901 0.857099 0.047093 Ge\n0.357099 0.142901 0.047093 Ge\n0.678965 0.417238 0.792461 O\n0.321035 0.582762 0.792461 O\n0.417238 0.321035 0.207539 O\n0.582762 0.678965 0.207539 O\n0.917238 0.178965 0.792461 O\n0.821035 0.917238 0.207539 O\n0.178965 0.082762 0.207539 O\n0.082762 0.821035 0.792461 O\n0.861584 0.361584 0.274902 O\n0.638416 0.861584 0.725098 O\n0.500000 0.000000 0.182953 O\n0.000000 0.500000 0.817047 O\n0.138416 0.638416 0.274902 O\n0.361584 0.138416 0.725098 O\n",
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{
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"created_at": "2022-09-04T14:43:16.533249Z",
"structure_string": "Pb4 C4 O12\n1.0\n5.226037 0.000000 0.000000\n0.000000 6.282825 0.000000\n0.000000 0.000000 8.618726\nPb C O\n4 4 12\ndirect\n0.250000 0.252202 0.417799 Pb\n0.750000 0.747798 0.582201 Pb\n0.250000 0.752202 0.082201 Pb\n0.750000 0.247798 0.917799 Pb\n0.250000 0.418482 0.756342 C\n0.750000 0.581518 0.243658 C\n0.250000 0.918482 0.743658 C\n0.750000 0.081518 0.256342 C\n0.034444 0.914755 0.819381 O\n0.534444 0.085245 0.180619 O\n0.465556 0.414755 0.680619 O\n0.965556 0.585245 0.319381 O\n0.750000 0.087443 0.407345 O\n0.250000 0.912557 0.592655 O\n0.750000 0.587443 0.092655 O\n0.250000 0.412557 0.907345 O\n0.965556 0.085245 0.180619 O\n0.465556 0.914755 0.819381 O\n0.534444 0.585245 0.319381 O\n0.034444 0.414755 0.680619 O\n",
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"formula_full": "Pb4 C4 O12",
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{
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{
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"formula_anonymous": "AB2",
"energy": -42.80369227,
"energy_per_atom": -7.133948711666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.80369227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 227
},
{
"id": "mp-10966",
"created_at": "2022-09-04T14:43:10.520483Z",
"structure_string": "Tb2 Cu1 Ge4 O12\n1.0\n-4.991125 0.000000 0.000000\n1.672440 7.122281 0.000000\n-0.443773 -3.221498 -7.357444\nTb Cu Ge O\n2 1 4 12\ndirect\n0.953524 0.769520 0.548376 Tb\n0.046476 0.230480 0.451624 Tb\n0.000000 0.000000 0.000000 Cu\n0.460171 0.830458 0.223509 Ge\n0.539829 0.169542 0.776491 Ge\n0.418690 0.616091 0.796828 Ge\n0.581310 0.383909 0.203172 Ge\n0.227201 0.933141 0.387386 O\n0.772799 0.066859 0.612614 O\n0.208153 0.576446 0.613311 O\n0.791847 0.423554 0.386689 O\n0.580978 0.656123 0.292390 O\n0.419022 0.343877 0.707610 O\n0.267145 0.687148 0.011889 O\n0.256695 0.223396 0.192146 O\n0.743305 0.776604 0.807854 O\n0.247365 0.995092 0.797569 O\n0.752635 0.004908 0.202431 O\n0.732855 0.312852 0.988111 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Tb",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-O-Tb",
"density": 5.485205957419034,
"density_atomic": 0.07264556149486565,
"volume": 261.54385221928334,
"volume_molar": 8.289757331458752,
"formula_full": "Tb2 Cu1 Ge4 O12",
"formula_reduced": "Tb2Cu(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -139.08905233,
"energy_per_atom": -7.320476438421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.84505233,
"band_gap": 0.7162000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.025000Z",
"spacegroup": 2
}
]
}