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{
"id": "mp-1035173",
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{
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"formula_full": "Hf10 Al3 Si3",
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{
"id": "mp-1245529",
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"structure_string": "Li2 Sb2 N4\n1.0\n5.724566 0.311638 -0.420224\n-2.315929 4.298022 0.000000\n-6.817273 -3.673392 4.953319\nLi Sb N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.750000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.980849 0.125000 N\n0.500000 0.019151 0.625000 N\n0.538302 0.519151 0.394151 N\n0.461698 0.480849 0.855849 N\n",
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{
"id": "mp-9655",
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"structure_string": "Na8 Sn2 O8\n1.0\n5.953378 0.000000 0.000000\n2.180687 5.553653 0.000000\n2.900996 0.141555 8.481435\nNa Sn O\n8 2 8\ndirect\n0.255361 0.243162 0.007582 Na\n0.744639 0.756838 0.992418 Na\n0.018412 0.263895 0.435811 Na\n0.981588 0.736105 0.564189 Na\n0.436062 0.249073 0.595368 Na\n0.563938 0.750927 0.404632 Na\n0.112766 0.719894 0.194625 Na\n0.887234 0.280106 0.805375 Na\n0.340979 0.721919 0.765116 Sn\n0.659021 0.278081 0.234884 Sn\n0.126716 0.517001 0.804904 O\n0.873284 0.482999 0.195096 O\n0.799277 0.014567 0.378743 O\n0.200723 0.985433 0.621257 O\n0.320861 0.477358 0.370995 O\n0.679139 0.522642 0.629005 O\n0.351035 0.840496 0.956879 O\n0.648965 0.159504 0.043121 O\n",
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{
"id": "mp-1207990",
"created_at": "2022-09-04T14:43:35.773455Z",
"structure_string": "Tm4 Fe4 B16\n1.0\n3.339555 0.000000 0.000000\n0.000000 5.846420 0.000000\n0.000000 0.000000 11.307586\nTm Fe B\n4 4 16\ndirect\n0.500000 0.373681 0.150183 Tm\n0.500000 0.626319 0.849817 Tm\n0.500000 0.126319 0.650183 Tm\n0.500000 0.873681 0.349817 Tm\n0.500000 0.366176 0.410933 Fe\n0.500000 0.633824 0.589067 Fe\n0.500000 0.133824 0.910933 Fe\n0.500000 0.866176 0.089067 Fe\n0.000000 0.111983 0.046251 B\n0.000000 0.888017 0.953749 B\n0.000000 0.388017 0.546251 B\n0.000000 0.611983 0.453749 B\n0.000000 0.137993 0.468302 B\n0.000000 0.862007 0.531698 B\n0.000000 0.362007 0.968302 B\n0.000000 0.637993 0.031698 B\n0.000000 0.024842 0.191021 B\n0.000000 0.975158 0.808979 B\n0.000000 0.475158 0.691021 B\n0.000000 0.524842 0.308979 B\n0.000000 0.216874 0.315661 B\n0.000000 0.783126 0.684339 B\n0.000000 0.283126 0.815661 B\n0.000000 0.716874 0.184339 B\n",
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{
"id": "mp-26342",
"created_at": "2022-09-04T14:43:35.820085Z",
"structure_string": "Sb2 P4 O14\n1.0\n8.514814 0.000000 0.000000\n0.000000 5.057665 0.000000\n0.000000 2.274588 6.844100\nSb P O\n2 4 14\ndirect\n0.549924 0.788581 0.722396 Sb\n0.049924 0.211419 0.277604 Sb\n0.869340 0.601626 0.522827 P\n0.276292 0.780305 0.092902 P\n0.776292 0.219695 0.907098 P\n0.369340 0.398374 0.477173 P\n0.735833 0.960273 0.848543 O\n0.371371 0.872978 0.903131 O\n0.003822 0.813279 0.486153 O\n0.704161 0.730602 0.507766 O\n0.373312 0.586268 0.608246 O\n0.630682 0.394459 0.917202 O\n0.896869 0.410596 0.746271 O\n0.396869 0.589404 0.253729 O\n0.130682 0.605541 0.082798 O\n0.873312 0.413732 0.391754 O\n0.204161 0.269398 0.492234 O\n0.503822 0.186721 0.513847 O\n0.871371 0.127022 0.096869 O\n0.235833 0.039727 0.151457 O\n",
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{
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"structure_string": "Sc2 N6 F12\n1.0\n5.303438 0.000000 0.000000\n0.000000 5.565116 0.000000\n0.000000 4.787384 10.520488\nSc N F\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.387096 0.746372 0.245630 N\n0.612904 0.253628 0.754370 N\n0.887096 0.253628 0.254370 N\n0.112904 0.746372 0.745630 N\n0.731083 0.062115 0.093353 F\n0.268917 0.937885 0.906647 F\n0.231083 0.937885 0.406647 F\n0.768917 0.062115 0.593353 F\n0.142573 0.735250 0.205497 F\n0.857427 0.264750 0.794503 F\n0.642573 0.264750 0.294503 F\n0.357427 0.735250 0.705497 F\n0.220614 0.302079 0.010576 F\n0.779386 0.697921 0.989424 F\n0.720614 0.697921 0.489424 F\n0.279386 0.302079 0.510576 F\n",
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{
"id": "mp-753662",
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"structure_string": "K4 Mg4 O6\n1.0\n6.302466 0.000000 0.000000\n0.000000 5.951109 0.000000\n0.000000 2.603920 5.830878\nK Mg O\n4 4 6\ndirect\n0.367583 0.178226 0.073587 K\n0.867583 0.821774 0.426413 K\n0.132417 0.178226 0.573587 K\n0.632417 0.821774 0.926413 K\n0.607709 0.337181 0.424042 Mg\n0.892291 0.337181 0.924042 Mg\n0.107709 0.662819 0.075958 Mg\n0.392291 0.662819 0.575958 Mg\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.858344 0.417113 0.205960 O\n0.358344 0.582887 0.294040 O\n0.641656 0.417113 0.705960 O\n0.141656 0.582887 0.794040 O\n",
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{
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"structure_string": "Li6 Mn6 F18\n1.0\n5.005754 -7.459675 0.000000\n5.005754 7.459675 0.000000\n-6.110803 0.000000 6.585014\nLi Mn F\n6 6 18\ndirect\n0.915644 0.064529 0.717691 Li\n0.935471 0.282309 0.084356 Li\n0.282309 0.084356 0.935471 Li\n0.717691 0.915644 0.064529 Li\n0.064529 0.717691 0.915644 Li\n0.084356 0.935471 0.282309 Li\n0.006142 0.314569 0.483227 Mn\n0.516773 0.993858 0.685431 Mn\n0.685431 0.516773 0.993858 Mn\n0.314569 0.483227 0.006142 Mn\n0.483227 0.006142 0.314569 Mn\n0.993858 0.685431 0.516773 Mn\n0.988907 0.895210 0.709634 F\n0.691364 0.084667 0.260105 F\n0.104790 0.290366 0.011093 F\n0.641025 0.965252 0.527629 F\n0.034748 0.472371 0.358975 F\n0.739895 0.308636 0.915333 F\n0.915333 0.739895 0.308636 F\n0.290366 0.011093 0.104790 F\n0.472371 0.358975 0.034748 F\n0.527629 0.641025 0.965252 F\n0.709634 0.988907 0.895210 F\n0.084667 0.260105 0.691364 F\n0.260105 0.691364 0.084667 F\n0.965252 0.527629 0.641025 F\n0.358975 0.034748 0.472371 F\n0.895210 0.709634 0.988907 F\n0.308636 0.915333 0.739895 F\n0.011093 0.104790 0.290366 F\n",
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{
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"id": "mp-1522863",
"created_at": "2022-09-04T14:43:36.261784Z",
"structure_string": "Ba1 Sr1 Nd1 Mn1 O6\n1.0\n0.000000 -4.225041 -4.225041\n4.225041 0.000000 -4.225041\n4.225041 -4.225041 0.000000\nBa Sr Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mn\n0.772311 0.227689 0.227689 O\n0.227689 0.772311 0.772311 O\n0.772311 0.227689 0.772311 O\n0.227689 0.772311 0.227689 O\n0.772311 0.772311 0.227689 O\n0.227689 0.227689 0.772311 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O-Sr",
"density": 5.725754842278012,
"density_atomic": 0.06629445751934099,
"volume": 150.8421725463635,
"volume_molar": 9.083927956184088,
"formula_full": "Ba1 Sr1 Nd1 Mn1 O6",
"formula_reduced": "BaSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.51673115000001,
"energy_per_atom": -7.451673115000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.72673115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.415000Z",
"spacegroup": 216
},
{
"id": "mp-1372663",
"created_at": "2022-09-04T14:43:36.299004Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.963285 0.000000 0.000000\n1.476402 8.350926 0.000000\n1.458997 0.366287 8.427738\nMg Cr O\n4 4 8\ndirect\n0.654456 0.924953 0.274253 Mg\n0.345544 0.075047 0.725747 Mg\n0.921754 0.280162 0.378052 Mg\n0.078246 0.719838 0.621948 Mg\n0.372741 0.809772 0.941999 Cr\n0.789744 0.606425 0.316933 Cr\n0.210256 0.393575 0.683067 Cr\n0.627259 0.190228 0.058001 Cr\n0.186285 0.223126 0.904658 O\n0.625388 0.569812 0.678202 O\n0.374612 0.430188 0.321798 O\n0.813715 0.776874 0.095342 O\n0.913202 0.898148 0.768607 O\n0.166518 0.781726 0.392549 O\n0.086798 0.101852 0.231393 O\n0.833482 0.218274 0.607451 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.4491974836394643,
"density_atomic": 0.07671864059964176,
"volume": 208.55426888357445,
"volume_molar": 7.849644770723583,
"formula_full": "Mg4 Cr4 O8",
"formula_reduced": "MgCrO2",
"formula_anonymous": "ABC2",
"energy": -121.0903681,
"energy_per_atom": -7.56814800625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.5983681,
"band_gap": 0.8329,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0026721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.559000Z",
"spacegroup": 2
}
]
}