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{
"id": "mp-1072984",
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"structure_string": "Mg8 Si12\n1.0\n3.840627 0.000000 0.000000\n-1.880372 4.905874 0.000000\n-1.600054 -1.760175 19.413281\nMg Si\n8 12\ndirect\n0.525149 0.031574 0.174165 Mg\n0.335074 0.005643 0.803498 Mg\n0.832819 0.758243 0.045667 Mg\n0.053148 0.307017 0.942846 Mg\n0.576013 0.575296 0.716506 Mg\n0.774283 0.378570 0.320415 Mg\n0.352182 0.319265 0.565752 Mg\n0.998147 0.698332 0.464855 Mg\n0.546943 0.193179 0.044300 Si\n0.340155 0.876775 0.942345 Si\n0.203054 0.431529 0.120057 Si\n0.692928 0.656050 0.873187 Si\n0.868980 0.152500 0.682558 Si\n0.511848 0.811809 0.360382 Si\n0.619180 0.873575 0.560280 Si\n0.721640 0.141867 0.461036 Si\n0.134964 0.811345 0.635169 Si\n0.049392 0.950797 0.289928 Si\n0.823357 0.608382 0.192027 Si\n0.040663 0.418290 0.804926 Si\n",
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{
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{
"id": "mp-1184444",
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"structure_string": "Fe2 Cu6\n1.0\n2.584442 -4.476385 0.000000\n2.584442 4.476385 0.000000\n0.000000 0.000000 4.159900\nFe Cu\n2 6\ndirect\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.166776 0.333551 0.250000 Cu\n0.666449 0.833224 0.250000 Cu\n0.166776 0.833224 0.250000 Cu\n0.833224 0.666449 0.750000 Cu\n0.333551 0.166776 0.750000 Cu\n0.833224 0.166776 0.750000 Cu\n",
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{
"id": "mp-862669",
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"structure_string": "Be1 Fe2 Si1\n1.0\n0.000000 2.700973 2.700973\n2.700973 0.000000 2.700973\n2.700973 2.700973 0.000000\nBe Fe Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Be\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1208409",
"created_at": "2022-09-04T14:48:13.767001Z",
"structure_string": "Ta6 Co2 S12\n1.0\n2.884228 -4.995630 0.000000\n2.884228 4.995630 0.000000\n0.000000 0.000000 11.847298\nTa Co S\n6 2 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.502021 Ta\n0.666667 0.333333 0.002021 Ta\n0.666667 0.333333 0.497979 Ta\n0.333333 0.666667 0.997979 Ta\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.332009 0.998847 0.131977 S\n0.001153 0.333162 0.131977 S\n0.667991 0.001153 0.631977 S\n0.998847 0.332009 0.868023 S\n0.666838 0.667991 0.131977 S\n0.998847 0.666838 0.631977 S\n0.333162 0.001153 0.868023 S\n0.001153 0.667991 0.368023 S\n0.333162 0.332009 0.631977 S\n0.666838 0.998847 0.368023 S\n0.667991 0.666838 0.868023 S\n0.332009 0.333162 0.368023 S\n",
"nsites": 20,
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"elements": [
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{
"id": "mp-30185",
"created_at": "2022-09-04T14:48:13.633523Z",
"structure_string": "Ba2 Si46\n1.0\n10.273466 0.000000 0.000000\n0.000000 10.273466 0.000000\n0.000000 0.000000 10.273466\nBa Si\n2 46\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.684854 0.315146 0.684854 Si\n0.315146 0.684854 0.315146 Si\n0.684854 0.684854 0.315146 Si\n0.315146 0.315146 0.684854 Si\n0.315146 0.684854 0.684854 Si\n0.684854 0.315146 0.315146 Si\n0.315146 0.315146 0.315146 Si\n0.684854 0.684854 0.684854 Si\n0.184854 0.184854 0.815146 Si\n0.815146 0.815146 0.184854 Si\n0.184854 0.815146 0.184854 Si\n0.815146 0.184854 0.815146 Si\n0.815146 0.184854 0.184854 Si\n0.184854 0.815146 0.815146 Si\n0.815146 0.815146 0.815146 Si\n0.184854 0.184854 0.184854 Si\n0.616698 0.190265 0.500000 Si\n0.809735 0.500000 0.616698 Si\n0.500000 0.383302 0.809735 Si\n0.383302 0.809735 0.500000 Si\n0.190265 0.500000 0.383302 Si\n0.500000 0.616698 0.190265 Si\n0.616698 0.809735 0.500000 Si\n0.809735 0.500000 0.383302 Si\n0.383302 0.190265 0.500000 Si\n0.190265 0.500000 0.616698 Si\n0.500000 0.616698 0.809735 Si\n0.500000 0.383302 0.190265 Si\n0.116698 0.000000 0.690265 Si\n0.309735 0.116698 0.000000 Si\n0.000000 0.309735 0.883302 Si\n0.883302 0.000000 0.309735 Si\n0.690265 0.883302 0.000000 Si\n0.000000 0.690265 0.116698 Si\n0.116698 0.000000 0.309735 Si\n0.309735 0.883302 0.000000 Si\n0.883302 0.000000 0.690265 Si\n0.690265 0.116698 0.000000 Si\n0.000000 0.309735 0.116698 Si\n0.000000 0.690265 0.883302 Si\n",
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{
"id": "mp-1184373",
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"structure_string": "Fe6 S2\n1.0\n2.583578 -4.474888 0.000000\n2.583578 4.474888 0.000000\n0.000000 0.000000 4.254747\nFe S\n6 2\ndirect\n0.161770 0.323539 0.250000 Fe\n0.676461 0.838230 0.250000 Fe\n0.161770 0.838230 0.250000 Fe\n0.838230 0.676461 0.750000 Fe\n0.323539 0.161770 0.750000 Fe\n0.838230 0.161770 0.750000 Fe\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
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{
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{
"id": "mp-685477",
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"structure_string": "Tc12 Bi2 O36\n1.0\n7.265081 0.000000 0.000000\n-0.004411 7.265992 0.000000\n-3.579414 -3.595279 15.433338\nTc Bi O\n12 2 36\ndirect\n0.006557 0.008139 0.998009 Tc\n0.503262 0.982574 0.998118 Tc\n0.164381 0.665741 0.327771 Tc\n0.834061 0.833849 0.164056 Tc\n0.833822 0.346999 0.665366 Tc\n0.667131 0.660026 0.332301 Tc\n0.523094 0.001400 0.499902 Tc\n0.488727 0.500703 0.497696 Tc\n0.338864 0.341161 0.671480 Tc\n0.160644 0.665151 0.834130 Tc\n0.162277 0.164951 0.828826 Tc\n0.832757 0.331789 0.168836 Tc\n0.049589 0.004201 0.502060 Bi\n0.499339 0.462182 0.001706 Bi\n0.702073 0.794251 0.248707 O\n0.248161 0.914451 0.420355 O\n0.362890 0.477336 0.582754 O\n0.054141 0.804306 0.249774 O\n0.154237 0.906257 0.805171 O\n0.945089 0.700981 0.387655 O\n0.946834 0.557188 0.750216 O\n0.021768 0.775011 0.921948 O\n0.023712 0.150773 0.918862 O\n0.731175 0.474315 0.579710 O\n0.646996 0.908427 0.413126 O\n0.515308 0.777269 0.534129 O\n0.599714 0.353522 0.699445 O\n0.726593 0.982634 0.965694 O\n0.796745 0.548564 0.108321 O\n0.588396 0.845103 0.084071 O\n0.584918 0.252067 0.078844 O\n0.696160 0.442855 0.249134 O\n0.416365 0.179202 0.920422 O\n0.300792 0.552279 0.752050 O\n0.404015 0.764544 0.915016 O\n0.196630 0.442005 0.889321 O\n0.400021 0.650595 0.300274 O\n0.483912 0.227173 0.466035 O\n0.275105 0.020739 0.032494 O\n0.274155 0.527388 0.416189 O\n0.330935 0.088681 0.579918 O\n0.052100 0.446242 0.248261 O\n0.969918 0.851057 0.082964 O\n0.970255 0.215452 0.083228 O\n0.840669 0.098177 0.199302 O\n0.062994 0.301151 0.609553 O\n0.952729 0.202163 0.747100 O\n0.735981 0.095000 0.586513 O\n0.643582 0.529748 0.419430 O\n0.309160 0.192506 0.749219 O\n",
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{
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{
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"Os"
],
"chemical_system": "Ag-La-Os",
"density": 0.8509563503368082,
"density_atomic": 0.0035592968183245552,
"volume": 1123.8174853545634,
"volume_molar": 169.1946771338605,
"formula_full": "La2 Ag1 Os1",
"formula_reduced": "La2AgOs",
"formula_anonymous": "ABC2",
"energy": -16.47263943,
"energy_per_atom": -4.1181598575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.47263943,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.882000Z",
"spacegroup": 71
},
{
"id": "mp-1045878",
"created_at": "2022-09-04T14:48:13.688941Z",
"structure_string": "Ca2 Sn10 O14\n1.0\n1.615293 -5.375612 0.000000\n1.615293 5.375612 0.000000\n0.000000 0.000000 23.048691\nCa Sn O\n2 10 14\ndirect\n0.185943 0.814057 0.750000 Ca\n0.814057 0.185943 0.250000 Ca\n0.725530 0.274471 0.584350 Sn\n0.548950 0.451050 0.166800 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.451050 0.548950 0.833201 Sn\n0.274470 0.725529 0.415650 Sn\n0.274470 0.725529 0.084350 Sn\n0.725530 0.274471 0.915650 Sn\n0.451050 0.548950 0.666799 Sn\n0.548950 0.451050 0.333201 Sn\n0.373313 0.626687 0.916689 O\n0.626687 0.373313 0.083311 O\n0.626687 0.373313 0.416689 O\n0.373313 0.626687 0.583311 O\n0.816277 0.183723 0.816617 O\n0.183723 0.816277 0.183383 O\n0.183723 0.816277 0.316617 O\n0.816277 0.183723 0.683383 O\n0.072134 0.927866 0.849745 O\n0.927866 0.072134 0.150255 O\n0.927866 0.072134 0.349745 O\n0.072134 0.927866 0.650255 O\n0.527791 0.472209 0.750000 O\n0.472209 0.527791 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 6.186476508366362,
"density_atomic": 0.06495578877860053,
"volume": 400.27225423464665,
"volume_molar": 9.271137912782878,
"formula_full": "Ca2 Sn10 O14",
"formula_reduced": "CaSn5O7",
"formula_anonymous": "AB5C7",
"energy": -160.66802298,
"energy_per_atom": -6.179539345384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -151.05002298,
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"total_magnetization": 0.0111706,
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"updated_at": "2021-11-28T01:38:33.739000Z",
"spacegroup": 63
}
]
}