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{
"id": "mp-22742",
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{
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{
"id": "mp-1224069",
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"structure_string": "Ho1 Fe11 Re1\n1.0\n0.000000 0.000000 4.686462\n-4.216328 4.245496 2.343232\n-4.216328 -4.245496 -2.343232\nHo Fe Re\n1 11 1\ndirect\n0.004283 0.995717 0.004283 Ho\n0.500439 0.998875 0.500024 Fe\n0.000710 0.998875 0.500024 Fe\n0.500439 0.499976 0.001125 Fe\n0.000710 0.499976 0.001125 Fe\n0.726655 0.773345 0.226655 Fe\n0.272570 0.227430 0.772570 Fe\n0.498642 0.777459 0.774744 Fe\n0.498642 0.225256 0.222541 Fe\n0.359502 0.640498 0.359502 Fe\n0.999311 0.359702 0.358323 Fe\n0.999311 0.641677 0.640298 Fe\n0.638787 0.361213 0.638787 Re\n",
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"formula_full": "Ho1 Fe11 Re1",
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{
"id": "mp-23445",
"created_at": "2022-09-04T14:42:12.718146Z",
"structure_string": "Bi4 Ru4 O14\n1.0\n0.000000 5.196677 5.196677\n5.196677 0.000000 5.196677\n5.196677 5.196677 0.000000\nBi Ru O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.625000 0.125000 Ru\n0.625000 0.125000 0.625000 Ru\n0.125000 0.625000 0.625000 Ru\n0.625000 0.625000 0.625000 Ru\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.546071 0.953929 0.546071 O\n0.296071 0.703929 0.296071 O\n0.546071 0.546071 0.953929 O\n0.953929 0.546071 0.546071 O\n0.546071 0.953929 0.953929 O\n0.953929 0.953929 0.546071 O\n0.953929 0.546071 0.953929 O\n0.703929 0.296071 0.296071 O\n0.296071 0.703929 0.703929 O\n0.703929 0.296071 0.703929 O\n0.296071 0.296071 0.703929 O\n0.703929 0.703929 0.296071 O\n",
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"updated_at": "2021-11-28T01:35:38.010000Z",
"spacegroup": 227
},
{
"id": "mp-3816",
"created_at": "2022-09-04T14:42:12.740776Z",
"structure_string": "Er12 Ni4 Sn2\n1.0\n-4.599948 4.797725 5.038114\n4.599948 -4.797725 5.038114\n4.599948 4.797725 -5.038114\nEr Ni Sn\n12 4 2\ndirect\n0.325469 0.134831 0.809362 Er\n0.674531 0.483894 0.809362 Er\n0.437794 0.733345 0.704449 Er\n0.562206 0.266655 0.295551 Er\n0.971104 0.266655 0.704449 Er\n0.028896 0.733345 0.295551 Er\n0.325469 0.516106 0.190638 Er\n0.674531 0.865169 0.190638 Er\n0.182546 0.791989 0.974535 Er\n0.817454 0.791989 0.609443 Er\n0.182546 0.208011 0.390557 Er\n0.817454 0.208011 0.025465 Er\n0.876446 0.876446 0.000000 Ni\n0.123554 0.123554 0.000000 Ni\n0.650550 0.500000 0.150550 Ni\n0.349450 0.500000 0.849450 Ni\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n",
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"density": 9.256828191182214,
"density_atomic": 0.04047214759182996,
"volume": 444.750305358978,
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"formula_full": "Er12 Ni4 Sn2",
"formula_reduced": "Er6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -93.53194366,
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"updated_at": "2021-11-28T01:35:37.803000Z",
"spacegroup": 71
},
{
"id": "mp-1101436",
"created_at": "2022-09-04T14:42:12.723692Z",
"structure_string": "Nd2 Si2 O8\n1.0\n-3.617930 3.617930 3.221622\n3.617930 -3.617930 3.221622\n3.617930 3.617930 -3.221622\nNd Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.486914 0.662566 0.824348 O\n0.337434 0.513086 0.175652 O\n0.337434 0.161783 0.824348 O\n0.838217 0.662566 0.175652 O\n0.411783 0.087434 0.324348 O\n0.912566 0.588217 0.675652 O\n0.912566 0.236914 0.324348 O\n0.763086 0.087434 0.675652 O\n",
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"elements": [
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],
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"density": 4.6530106879817374,
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"volume": 168.67662134615404,
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"formula_full": "Nd2 Si2 O8",
"formula_reduced": "NdSiO4",
"formula_anonymous": "ABC4",
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{
"id": "mp-1226775",
"created_at": "2022-09-04T14:42:12.729807Z",
"structure_string": "Cd2 Pd2 F8\n1.0\n5.514888 0.000000 0.000000\n0.000000 5.517633 0.000000\n0.000000 0.104060 5.538217\nCd Pd F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.831215 0.671767 0.838967 F\n0.331215 0.828233 0.161033 F\n0.160225 0.157607 0.666794 F\n0.660225 0.342393 0.333206 F\n0.168785 0.328233 0.161033 F\n0.668785 0.171767 0.838967 F\n0.839775 0.842393 0.333206 F\n0.339775 0.657607 0.666794 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cd-F-Pd",
"density": 5.810096614644753,
"density_atomic": 0.07120684936522036,
"volume": 168.52311409611633,
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"formula_full": "Cd2 Pd2 F8",
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"spacegroup": 14
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{
"id": "mp-1219706",
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"structure_string": "Pr1 Th1 N2\n1.0\n3.677031 0.000000 0.000000\n0.000000 3.677031 0.000000\n0.000000 0.000000 5.173293\nPr Th N\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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"volume": 69.94580275466691,
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{
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"created_at": "2022-09-04T14:42:19.411913Z",
"structure_string": "Tb10 Si3 Sb3\n1.0\n4.380938 -7.588008 0.000000\n4.380938 7.588008 0.000000\n0.000000 0.000000 6.399106\nTb Si Sb\n10 3 3\ndirect\n0.757042 0.000000 0.000000 Tb\n0.000000 0.757042 0.000000 Tb\n0.242958 0.242958 0.000000 Tb\n0.243469 0.000000 0.500000 Tb\n0.000000 0.243469 0.500000 Tb\n0.756531 0.756531 0.500000 Tb\n0.333333 0.666667 0.259656 Tb\n0.666667 0.333333 0.259656 Tb\n0.666667 0.333333 0.740344 Tb\n0.333333 0.666667 0.740344 Tb\n0.608890 0.000000 0.500000 Si\n0.000000 0.608890 0.500000 Si\n0.391110 0.391110 0.500000 Si\n0.394436 0.000000 0.000000 Sb\n0.000000 0.394436 0.000000 Sb\n0.605564 0.605564 0.000000 Sb\n",
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"formula_full": "Tb10 Si3 Sb3",
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{
"id": "mp-1210417",
"created_at": "2022-09-04T14:42:19.341550Z",
"structure_string": "Na3 Eu2 Si2 Se6\n1.0\n6.239190 3.604745 0.000000\n-6.239190 3.604745 0.000000\n0.000000 2.399591 7.558006\nNa Eu Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.672618 0.327382 0.000000 Na\n0.327382 0.672618 0.000000 Na\n0.833751 0.166249 0.500000 Eu\n0.166249 0.833751 0.500000 Eu\n0.551168 0.551168 0.343748 Si\n0.448832 0.448832 0.656252 Si\n0.581404 0.894583 0.254624 Se\n0.418596 0.105417 0.745376 Se\n0.105417 0.418596 0.745376 Se\n0.894583 0.581404 0.254624 Se\n0.268992 0.268992 0.254934 Se\n0.731008 0.731008 0.745066 Se\n",
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"volume": 339.96952415547725,
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"formula_full": "Na3 Eu2 Si2 Se6",
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{
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"structure_string": "Na16 Fe4 O20\n1.0\n3.639792 3.625949 2.417500\n3.672001 -3.662546 2.426908\n7.256569 -0.015097 -14.443061\nNa Fe O\n16 4 20\ndirect\n0.705310 0.503054 0.692591 Na\n0.957214 0.746406 0.447546 Na\n0.441768 0.246222 0.945824 Na\n0.180742 0.987215 0.202247 Na\n0.595641 0.016005 0.596788 Na\n0.837033 0.245811 0.348510 Na\n0.342344 0.760508 0.847165 Na\n0.090820 0.502856 0.105681 Na\n0.902001 0.489905 0.895863 Na\n0.155619 0.747707 0.643044 Na\n0.646793 0.229540 0.153122 Na\n0.402032 0.998510 0.398262 Na\n0.809826 0.009018 0.799058 Na\n0.068797 0.260846 0.549297 Na\n0.553557 0.744270 0.056660 Na\n0.296656 0.496503 0.300960 Na\n0.272314 0.286819 0.738361 Fe\n0.527666 0.534952 0.482262 Fe\n0.997621 0.995355 0.000566 Fe\n0.727414 0.723081 0.265828 Fe\n0.361762 0.365318 0.647284 O\n0.625130 0.626058 0.374925 O\n0.092735 0.094094 0.906303 O\n0.901140 0.899707 0.095005 O\n0.511636 0.360278 0.811744 O\n0.770003 0.621533 0.557827 O\n0.256773 0.104988 0.062583 O\n0.994357 0.851316 0.310860 O\n0.422285 0.967867 0.733226 O\n0.687277 0.218928 0.482241 O\n0.188776 0.695851 0.981387 O\n0.929247 0.441930 0.233361 O\n0.060149 0.548841 0.767828 O\n0.320015 0.806099 0.516595 O\n0.806847 0.296034 0.019567 O\n0.553326 0.032276 0.267591 O\n0.016588 0.137775 0.693797 O\n0.265069 0.391032 0.440012 O\n0.739617 0.886812 0.937634 O\n0.486099 0.628681 0.190593 O\n",
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"formula_full": "Na16 Fe4 O20",
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{
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"structure_string": "Gd3 Al3 Ni3\n1.0\n0.000000 0.000000 -3.839511\n-3.548035 -6.145378 0.000000\n-3.546982 6.144770 0.000000\nGd Al Ni\n3 3 3\ndirect\n0.500000 0.580563 0.000000 Gd\n0.500000 0.419284 0.419025 Gd\n0.500000 0.000258 0.580975 Gd\n0.000000 0.232285 0.000000 Al\n0.000000 0.767436 0.767335 Al\n0.000000 0.000101 0.232665 Al\n0.500000 0.000693 0.000000 Ni\n0.000000 0.332090 0.664900 Ni\n0.000000 0.667190 0.335100 Ni\n",
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"nelements": 3,
"elements": [
"Gd",
"Al",
"Ni"
],
"chemical_system": "Al-Gd-Ni",
"density": 7.229129146318618,
"density_atomic": 0.053763314986048194,
"volume": 167.4003919277585,
"volume_molar": 11.201208038534773,
"formula_full": "Gd3 Al3 Ni3",
"formula_reduced": "GdAlNi",
"formula_anonymous": "ABC",
"energy": -76.02513418,
"energy_per_atom": -8.44723713111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.02513418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.5198071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.765000Z",
"spacegroup": 189
}
]
}