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{
"id": "mp-685036",
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"structure_string": "Al16 O24\n1.0\n-5.654784 0.000000 0.000000\n2.798666 4.917620 0.000000\n-0.153778 -0.507183 -13.631238\nAl O\n16 24\ndirect\n0.816777 0.154007 0.961696 Al\n0.312862 0.136578 0.834263 Al\n0.122809 0.791859 0.660459 Al\n0.303667 0.642362 0.839165 Al\n0.814673 0.631077 0.833828 Al\n0.654093 0.844059 0.287103 Al\n0.942298 0.939506 0.489833 Al\n0.316487 0.163612 0.333966 Al\n0.145115 0.320603 0.643777 Al\n0.642070 0.817613 0.666923 Al\n0.499365 0.023299 0.495463 Al\n0.665781 0.327793 0.173353 Al\n0.978964 0.465405 0.380241 Al\n0.134392 0.324060 0.172088 Al\n0.145717 0.821697 0.062651 Al\n0.492220 0.507081 0.013509 Al\n0.635946 0.321633 0.910536 O\n0.002523 0.496774 0.751579 O\n0.166141 0.320833 0.913092 O\n0.141639 0.815025 0.913925 O\n0.468869 0.481605 0.758398 O\n0.318335 0.656572 0.597432 O\n0.635690 0.836219 0.419717 O\n0.445720 0.943770 0.757705 O\n0.815867 0.680030 0.590979 O\n0.636140 0.792255 0.916253 O\n0.803434 0.119145 0.589505 O\n0.978926 0.954094 0.755638 O\n0.004812 0.019652 0.249534 O\n0.157642 0.828408 0.422363 O\n0.487600 0.024042 0.249335 O\n0.127535 0.274017 0.423354 O\n0.330692 0.183970 0.084032 O\n0.277905 0.108377 0.589174 O\n0.473147 0.479338 0.248487 O\n0.630791 0.309270 0.418507 O\n0.823735 0.172195 0.087859 O\n0.797024 0.626641 0.083737 O\n0.978319 0.479986 0.249313 O\n0.301746 0.629270 0.082491 O\n",
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{
"id": "mp-2516",
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"structure_string": "Y1 Zn1\n1.0\n3.585441 0.000000 0.000000\n0.000000 3.585441 0.000000\n0.000000 0.000000 3.585441\nY Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-1202079",
"created_at": "2022-09-04T14:45:28.596525Z",
"structure_string": "Ti42 Mn50\n1.0\n7.221511 -11.645023 0.000000\n7.221511 11.645023 0.000000\n-11.556634 0.000000 7.362133\nTi Mn\n42 50\ndirect\n0.554510 0.945490 0.250000 Ti\n0.250000 0.554510 0.945490 Ti\n0.945490 0.250000 0.554510 Ti\n0.750000 0.445490 0.054510 Ti\n0.054510 0.750000 0.445490 Ti\n0.445490 0.054510 0.750000 Ti\n0.450744 0.226104 0.684392 Ti\n0.684392 0.450744 0.226104 Ti\n0.226104 0.684392 0.450744 Ti\n0.184392 0.726104 0.950744 Ti\n0.950744 0.184392 0.726104 Ti\n0.726104 0.950744 0.184392 Ti\n0.549256 0.773896 0.315608 Ti\n0.315608 0.549256 0.773896 Ti\n0.773896 0.315608 0.549256 Ti\n0.815608 0.273896 0.049256 Ti\n0.049256 0.815608 0.273896 Ti\n0.273896 0.049256 0.815608 Ti\n0.319110 0.434086 0.548787 Ti\n0.548787 0.319110 0.434086 Ti\n0.434086 0.548787 0.319110 Ti\n0.048787 0.934086 0.819110 Ti\n0.819110 0.048787 0.934086 Ti\n0.934086 0.819110 0.048787 Ti\n0.680890 0.565914 0.451213 Ti\n0.451213 0.680890 0.565914 Ti\n0.565914 0.451213 0.680890 Ti\n0.951213 0.065914 0.180890 Ti\n0.180890 0.951213 0.065914 Ti\n0.065914 0.180890 0.951213 Ti\n0.938818 0.457038 0.361971 Ti\n0.361971 0.938818 0.457038 Ti\n0.457038 0.361971 0.938818 Ti\n0.861971 0.957038 0.438818 Ti\n0.438818 0.861971 0.957038 Ti\n0.957038 0.438818 0.861971 Ti\n0.061182 0.542962 0.638029 Ti\n0.638029 0.061182 0.542962 Ti\n0.542962 0.638029 0.061182 Ti\n0.138029 0.042962 0.561182 Ti\n0.561182 0.138029 0.042962 Ti\n0.042962 0.561182 0.138029 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.188655 0.311345 0.250000 Mn\n0.250000 0.188655 0.311345 Mn\n0.311345 0.250000 0.188655 Mn\n0.750000 0.811345 0.688655 Mn\n0.688655 0.750000 0.811345 Mn\n0.811345 0.688655 0.750000 Mn\n0.805676 0.694324 0.250000 Mn\n0.250000 0.805676 0.694324 Mn\n0.694324 0.250000 0.805676 Mn\n0.750000 0.194324 0.305676 Mn\n0.305676 0.750000 0.194324 Mn\n0.194324 0.305676 0.750000 Mn\n0.193170 0.132404 0.428529 Mn\n0.428529 0.193170 0.132404 Mn\n0.132404 0.428529 0.193170 Mn\n0.928529 0.632404 0.693170 Mn\n0.693170 0.928529 0.632404 Mn\n0.632404 0.693170 0.928529 Mn\n0.806830 0.867596 0.571471 Mn\n0.571471 0.806830 0.867596 Mn\n0.867596 0.571471 0.806830 Mn\n0.071471 0.367596 0.306830 Mn\n0.306830 0.071471 0.367596 Mn\n0.367596 0.306830 0.071471 Mn\n0.019075 0.311415 0.427537 Mn\n0.427537 0.019075 0.311415 Mn\n0.311415 0.427537 0.019075 Mn\n0.927537 0.811415 0.519075 Mn\n0.519075 0.927537 0.811415 Mn\n0.811415 0.519075 0.927537 Mn\n0.980925 0.688585 0.572463 Mn\n0.572463 0.980925 0.688585 Mn\n0.688585 0.572463 0.980925 Mn\n0.072463 0.188585 0.480925 Mn\n0.480925 0.072463 0.188585 Mn\n0.188585 0.480925 0.072463 Mn\n0.265113 0.619027 0.615708 Mn\n0.615708 0.265113 0.619027 Mn\n0.619027 0.615708 0.265113 Mn\n0.115708 0.119027 0.765113 Mn\n0.765113 0.115708 0.119027 Mn\n0.119027 0.765113 0.115708 Mn\n0.734887 0.380973 0.384292 Mn\n0.384292 0.734887 0.380973 Mn\n0.380973 0.384292 0.734887 Mn\n0.884292 0.880973 0.234887 Mn\n0.234887 0.884292 0.880973 Mn\n0.880973 0.234887 0.884292 Mn\n",
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"formula_full": "Ti42 Mn50",
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{
"id": "mp-15953",
"created_at": "2022-09-04T14:45:54.778598Z",
"structure_string": "P8 Rh4\n1.0\n5.844307 0.000000 0.000000\n0.000000 5.791586 0.000000\n0.000000 2.243667 5.447317\nP Rh\n8 4\ndirect\n0.120558 0.839639 0.867657 P\n0.620558 0.160361 0.632343 P\n0.879442 0.160361 0.132343 P\n0.379442 0.839639 0.367657 P\n0.622614 0.666116 0.188136 P\n0.122614 0.333884 0.311864 P\n0.377386 0.333884 0.811864 P\n0.877386 0.666116 0.688136 P\n0.501283 0.728295 0.790028 Rh\n0.001283 0.271705 0.709972 Rh\n0.498717 0.271705 0.209972 Rh\n0.998717 0.728295 0.290028 Rh\n",
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{
"id": "mp-1008785",
"created_at": "2022-09-04T14:45:41.256297Z",
"structure_string": "Ru1 O2\n1.0\n0.000000 2.428586 2.428586\n2.428586 0.000000 2.428586\n2.428586 2.428586 0.000000\nRu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
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{
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"structure_string": "Ta4 O10\n1.0\n12.581983 0.000000 0.000000\n0.000000 5.395156 -1.906789\n0.000000 0.000000 3.813578\nTa O\n4 10\ndirect\n0.145582 0.917411 0.958705 Ta\n0.354418 0.082589 0.541295 Ta\n0.645582 0.082589 0.541295 Ta\n0.854418 0.917411 0.958705 Ta\n0.000000 0.028919 0.014460 O\n0.137908 0.596134 0.798066 O\n0.185072 0.988619 0.494309 O\n0.314928 0.011379 0.005690 O\n0.362092 0.403866 0.701934 O\n0.500000 0.971081 0.485540 O\n0.637908 0.403866 0.701934 O\n0.862092 0.596134 0.798066 O\n0.685072 0.011379 0.005690 O\n0.814928 0.988619 0.494309 O\n",
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{
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"structure_string": "Fe1 Ag3\n1.0\n0.000000 3.233659 3.233659\n3.233659 0.000000 3.233659\n3.233659 3.233659 0.000000\nFe Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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"formula_anonymous": "AB3",
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"energy_per_atom": -3.8951503925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.58060157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1663876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.004000Z",
"spacegroup": 225
},
{
"id": "mp-1225258",
"created_at": "2022-09-04T14:45:29.715929Z",
"structure_string": "Eu3 Si4\n1.0\n-1.983082 2.279553 9.161387\n1.983082 -2.279553 9.161387\n1.983082 2.279553 -9.161387\nEu Si\n3 4\ndirect\n0.995889 0.000000 0.995889 Eu\n0.813427 0.315105 0.498322 Eu\n0.183218 0.684895 0.498322 Eu\n0.639359 0.138267 0.501092 Si\n0.362824 0.861733 0.501092 Si\n0.415963 0.435321 0.980642 Si\n0.545320 0.564679 0.980642 Si\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Eu",
"Si"
],
"chemical_system": "Eu-Si",
"density": 5.6959310864025054,
"density_atomic": 0.042255812115080546,
"volume": 165.6576846975754,
"volume_molar": 14.251627074635673,
"formula_full": "Eu3 Si4",
"formula_reduced": "Eu3Si4",
"formula_anonymous": "A3B4",
"energy": -56.17309030999999,
"energy_per_atom": -8.024727187142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.45709031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.7153549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.057000Z",
"spacegroup": 44
}
]
}