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{
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{
"id": "mp-766117",
"created_at": "2022-09-04T14:41:33.536916Z",
"structure_string": "Sn16 N16 O8\n1.0\n8.851814 0.000000 0.000000\n-2.913250 8.360670 0.000000\n-2.958971 -4.170771 7.233353\nSn N O\n16 16 8\ndirect\n0.021685 0.283557 0.243457 Sn\n0.010287 0.498216 0.004418 Sn\n0.216841 0.752011 0.453762 Sn\n0.275239 0.236607 0.021374 Sn\n0.762175 0.031973 0.786528 Sn\n0.746632 0.519938 0.277007 Sn\n0.510179 0.502174 0.506949 Sn\n0.003787 0.009175 0.502651 Sn\n0.501751 0.002699 0.008855 Sn\n0.533194 0.791868 0.253282 Sn\n0.458416 0.217349 0.748181 Sn\n0.249962 0.462888 0.726091 Sn\n0.260045 0.968886 0.222217 Sn\n0.705121 0.746945 0.956829 Sn\n0.790438 0.252641 0.526165 Sn\n0.962848 0.713202 0.749019 Sn\n0.536019 0.267662 0.032664 N\n0.960412 0.501797 0.233427 N\n0.229642 0.003472 0.457686 N\n0.764442 0.037152 0.037903 N\n0.005969 0.240207 0.455984 N\n0.502285 0.457620 0.727994 N\n0.273288 0.726766 0.229579 N\n0.217175 0.955566 0.960105 N\n0.769027 0.997227 0.536981 N\n0.737415 0.770594 0.729140 N\n0.222193 0.230242 0.770461 N\n0.540964 0.051979 0.277984 N\n0.043128 0.265092 0.001713 N\n0.732720 0.461128 0.488544 N\n0.456706 0.726388 0.965772 N\n0.034050 0.501965 0.774275 N\n0.284557 0.556452 0.503555 O\n0.950157 0.728605 0.014119 O\n0.455079 0.948695 0.718431 O\n0.771212 0.755909 0.228503 O\n0.277189 0.239586 0.281027 O\n0.011055 0.779438 0.548220 O\n0.495264 0.541901 0.266742 O\n0.721450 0.264427 0.772405 O\n",
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{
"id": "mp-10797",
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"structure_string": "Ca2 Si2 Ni4\n1.0\n1.991675 -3.449683 0.000000\n1.991675 3.449683 0.000000\n0.000000 0.000000 9.887533\nCa Si Ni\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 0.458322 Ni\n0.333333 0.666667 0.541678 Ni\n0.333333 0.666667 0.958322 Ni\n0.666667 0.333333 0.041678 Ni\n",
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{
"id": "mp-1044277",
"created_at": "2022-09-04T14:41:33.542946Z",
"structure_string": "Ca2 Ti2 Mn2 P6 O24\n1.0\n8.874646 -0.023891 -0.016660\n4.666228 7.548923 -0.016660\n4.666228 2.593150 7.089576\nCa Ti Mn P O\n2 2 2 6 24\ndirect\n0.997912 0.997912 0.997912 Ca\n0.497912 0.497912 0.497912 Ca\n0.146448 0.146448 0.146448 Ti\n0.646448 0.646448 0.646448 Ti\n0.353574 0.353574 0.353574 Mn\n0.853574 0.853574 0.853574 Mn\n0.039721 0.460587 0.751134 P\n0.460587 0.751134 0.039721 P\n0.751134 0.039721 0.460587 P\n0.251134 0.960587 0.539721 P\n0.539721 0.251134 0.960587 P\n0.960587 0.539721 0.251134 P\n0.120559 0.512873 0.292958 O\n0.292958 0.120559 0.512873 O\n0.055774 0.272237 0.922131 O\n0.512873 0.292958 0.120559 O\n0.012873 0.620559 0.792958 O\n0.226479 0.437482 0.583608 O\n0.272237 0.922131 0.055774 O\n0.437482 0.583608 0.226479 O\n0.206093 0.998581 0.371844 O\n0.583608 0.226479 0.437482 O\n0.083608 0.937482 0.726479 O\n0.371844 0.206093 0.998581 O\n0.620559 0.792958 0.012873 O\n0.922131 0.055774 0.272237 O\n0.422131 0.772237 0.555774 O\n0.792958 0.012873 0.620559 O\n0.555774 0.422131 0.772237 O\n0.726479 0.083608 0.937482 O\n0.772237 0.555774 0.422131 O\n0.998581 0.371844 0.206093 O\n0.498581 0.706093 0.871844 O\n0.937482 0.726479 0.083608 O\n0.706093 0.871844 0.498581 O\n0.871844 0.498581 0.706093 O\n",
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"density": 2.9815065817488233,
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"formula_full": "Ca2 Ti2 Mn2 P6 O24",
"formula_reduced": "CaTiMn(PO4)3",
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{
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"created_at": "2022-09-04T14:41:33.545835Z",
"structure_string": "Sn16 N16 O8\n1.0\n8.837305 0.000000 0.000000\n-2.919011 8.346039 0.000000\n-2.962758 -4.159317 7.229277\nSn N O\n16 16 8\ndirect\n0.033494 0.784298 0.752269 Sn\n0.494671 0.003855 0.996154 Sn\n0.209577 0.239726 0.973655 Sn\n0.286735 0.751627 0.535497 Sn\n0.243978 0.469622 0.709737 Sn\n0.251795 0.972128 0.226140 Sn\n0.986885 0.001205 0.494729 Sn\n0.995427 0.495817 0.008580 Sn\n0.494649 0.488458 0.488198 Sn\n0.541776 0.280408 0.749802 Sn\n0.464019 0.711439 0.246853 Sn\n0.735431 0.524527 0.274664 Sn\n0.756498 0.042778 0.781425 Sn\n0.728169 0.264940 0.474882 Sn\n0.781160 0.749222 0.044359 Sn\n0.973387 0.223184 0.257533 Sn\n0.262520 0.729382 0.771728 N\n0.236086 0.735434 0.270125 N\n0.962647 0.997144 0.725923 N\n0.239729 0.470328 0.460743 N\n0.775424 0.548580 0.543168 N\n0.496653 0.033320 0.760403 N\n0.722389 0.771461 0.269706 N\n0.001139 0.265082 0.045277 N\n0.037165 0.000409 0.266484 N\n0.462138 0.228058 0.466710 N\n0.451411 0.453376 0.220253 N\n0.783385 0.275065 0.731954 N\n0.969347 0.240953 0.510306 N\n0.265558 0.035339 0.013111 N\n0.729547 0.263763 0.224634 N\n0.761658 0.495877 0.036866 N\n0.232050 0.503940 0.955077 O\n0.043305 0.771202 0.487262 O\n0.716803 0.938390 0.981385 O\n0.537994 0.549399 0.776883 O\n0.556220 0.775170 0.542383 O\n0.984453 0.718000 0.950265 O\n0.284266 0.239861 0.742834 O\n0.510463 0.957234 0.232044 O\n",
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"formula_full": "Sn16 N16 O8",
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{
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"created_at": "2022-09-04T14:41:33.549276Z",
"structure_string": "Cs2 Au2 O4\n1.0\n2.673005 -6.316055 0.000000\n2.673005 6.316055 0.000000\n0.000000 0.000000 6.161460\nCs Au O\n2 2 4\ndirect\n0.308570 0.691430 0.250000 Cs\n0.691430 0.308570 0.750000 Cs\n0.997880 0.002120 0.750000 Au\n0.002120 0.997880 0.250000 Au\n0.106180 0.893820 0.996010 O\n0.893820 0.106180 0.496010 O\n0.106180 0.893820 0.503990 O\n0.893820 0.106180 0.003990 O\n",
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"formula_full": "Cs2 Au2 O4",
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{
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"structure_string": "Al2 Fe1 Ni1\n1.0\n0.000000 2.872180 2.872180\n2.872180 0.000000 2.872180\n2.872180 2.872180 0.000000\nAl Fe Ni\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n",
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{
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{
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{
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671544 -2.895200 0.000000\n1.671544 2.895200 0.000000\n0.000000 0.000000 38.753183\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333333 0.666667 0.420409 Te\n0.333333 0.666667 0.518873 Te\n0.000000 0.000000 0.093937 Mo\n0.000000 0.000000 0.469616 W\n0.333333 0.666667 0.281788 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.700809 Se\n0.333333 0.666667 0.050885 Se\n0.333333 0.666667 0.136994 Se\n0.000000 0.000000 0.614274 Se\n0.000000 0.000000 0.321086 S\n0.000000 0.000000 0.242510 S\n",
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{
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"structure_string": "Na1 Cd2 In1\n1.0\n0.000000 3.683132 3.683132\n3.683132 0.000000 3.683132\n3.683132 3.683132 0.000000\nNa Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-1202318",
"created_at": "2022-09-04T14:41:33.601112Z",
"structure_string": "Dy6 Si24 Ru8\n1.0\n4.068254 -9.258475 0.000000\n4.068254 9.258475 0.000000\n0.000000 0.000000 8.137102\nDy Si Ru\n6 24 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.503657 0.003657 0.750000 Dy\n0.996343 0.496343 0.250000 Dy\n0.496343 0.996343 0.250000 Dy\n0.003657 0.503657 0.750000 Dy\n0.795281 0.204719 0.500000 Si\n0.295281 0.704719 0.000000 Si\n0.204719 0.795281 0.500000 Si\n0.704719 0.295281 0.000000 Si\n0.333241 0.333241 0.833312 Si\n0.666759 0.666759 0.166688 Si\n0.166759 0.166759 0.333312 Si\n0.833241 0.833241 0.666688 Si\n0.123319 0.888958 0.728617 Si\n0.111042 0.876681 0.271383 Si\n0.611042 0.376681 0.228617 Si\n0.623319 0.388958 0.771383 Si\n0.876681 0.111042 0.271383 Si\n0.888958 0.123319 0.728617 Si\n0.388958 0.623319 0.771383 Si\n0.376681 0.611042 0.228617 Si\n0.346392 0.112129 0.507036 Si\n0.887871 0.653608 0.492964 Si\n0.387871 0.153608 0.007036 Si\n0.846392 0.612129 0.992964 Si\n0.653608 0.887871 0.492964 Si\n0.112129 0.346392 0.507036 Si\n0.612129 0.846392 0.992964 Si\n0.153608 0.387871 0.007036 Si\n0.669271 0.330729 0.500000 Ru\n0.169271 0.830729 0.000000 Ru\n0.330729 0.669271 0.500000 Ru\n0.830729 0.169271 0.000000 Ru\n0.127437 0.127437 0.627336 Ru\n0.872563 0.872563 0.372664 Ru\n0.372563 0.372563 0.127336 Ru\n0.627437 0.627437 0.872664 Ru\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ru"
],
"chemical_system": "Dy-Ru-Si",
"density": 6.657560816773147,
"density_atomic": 0.06199209631493903,
"volume": 612.9813679303285,
"volume_molar": 9.714368634036285,
"formula_full": "Dy6 Si24 Ru8",
"formula_reduced": "Dy3(Si3Ru)4",
"formula_anonymous": "A3B4C12",
"energy": -254.85078916,
"energy_per_atom": -6.706599714736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.55478916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.454000Z",
"spacegroup": 64
},
{
"id": "mp-1096255",
"created_at": "2022-09-04T14:41:33.604768Z",
"structure_string": "Hf1 Ni2 Au1\n1.0\n-4.604513 4.967149 7.014206\n4.604513 -4.967149 7.014206\n4.604513 4.967149 -7.014206\nHf Ni Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.232797 0.232797 Ni\n0.000000 0.767203 0.767203 Ni\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"Au"
],
"chemical_system": "Au-Hf-Ni",
"density": 1.275347737590849,
"density_atomic": 0.006233480314005234,
"volume": 641.6960988892347,
"volume_molar": 96.60960581634627,
"formula_full": "Hf1 Ni2 Au1",
"formula_reduced": "HfNi2Au",
"formula_anonymous": "ABC2",
"energy": -16.38860411,
"energy_per_atom": -4.0971510275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.38860411,
"band_gap": 0.2676000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.364000Z",
"spacegroup": 71
}
]
}