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{
"id": "mp-1111287",
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{
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"nsites": 42,
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"formula_full": "Mg2 P4 H16 O20",
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"spacegroup": 14
},
{
"id": "mp-862791",
"created_at": "2022-09-04T14:47:10.879544Z",
"structure_string": "Ga1 Cu1 Pt2\n1.0\n0.000000 3.061295 3.061295\n3.061295 0.000000 3.061295\n3.061295 3.061295 0.000000\nGa Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"formula_full": "Ga1 Cu1 Pt2",
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{
"id": "mp-862831",
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"structure_string": "Pa1 Ti1 Tc2\n1.0\n0.000000 3.282198 3.282198\n3.282198 0.000000 3.282198\n3.282198 3.282198 0.000000\nPa Ti Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
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"formula_full": "Pa1 Ti1 Tc2",
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{
"id": "mp-861637",
"created_at": "2022-09-04T14:47:10.885333Z",
"structure_string": "Ti2 Al1 Tc1\n1.0\n0.000000 3.144546 3.144546\n3.144546 0.000000 3.144546\n3.144546 3.144546 0.000000\nTi Al Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tc\n",
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"density_atomic": 0.06432149634744509,
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"formula_full": "Ti2 Al1 Tc1",
"formula_reduced": "Ti2AlTc",
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"updated_at": "2021-11-28T01:37:57.186000Z",
"spacegroup": 225
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{
"id": "mp-1245811",
"created_at": "2022-09-04T14:47:10.888720Z",
"structure_string": "Cu1 As2\n1.0\n0.000000 4.266764 0.000000\n3.033085 -2.133382 2.133382\n0.000000 0.000000 -4.266764\nCu As\n1 2\ndirect\n0.250000 0.500000 0.750000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.500000 As\n",
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"density": 6.417113298498724,
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"formula_full": "Cu1 As2",
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{
"id": "mp-1226746",
"created_at": "2022-09-04T14:47:10.891676Z",
"structure_string": "Cd1 Pt3\n1.0\n-2.041783 -2.041783 0.000000\n0.000000 2.041783 -2.041783\n5.980524 -3.938740 -5.980524\nCd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750837 0.249163 0.252512 Pt\n0.500000 0.500000 0.500000 Pt\n0.249163 0.750837 0.747488 Pt\n",
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"formula_full": "Cd1 Pt3",
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{
"id": "mp-1184661",
"created_at": "2022-09-04T14:47:10.896878Z",
"structure_string": "Hf6 I2\n1.0\n3.125329 -5.413228 0.000000\n3.125329 5.413228 0.000000\n0.000000 0.000000 5.332796\nHf I\n6 2\ndirect\n0.838492 0.161508 0.750000 Hf\n0.323016 0.161508 0.750000 Hf\n0.838492 0.676984 0.750000 Hf\n0.161508 0.838492 0.250000 Hf\n0.676984 0.838492 0.250000 Hf\n0.161508 0.323016 0.250000 Hf\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
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{
"id": "mp-1351627",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.386524 0.000000 0.000000\n-1.829311 8.212199 0.000000\n-3.151165 -4.150336 8.932967\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.196576 0.458308 0.081288 Na\n0.726677 0.986241 0.089883 Na\n0.248871 0.749753 0.256969 Na\n0.499647 0.496925 0.257353 Na\n0.511533 0.501495 0.737109 Na\n0.010460 0.001453 0.736766 Na\n0.800476 0.517810 0.919891 Na\n0.287562 0.031972 0.917173 Na\n0.344140 0.092999 0.345792 Fe\n0.842863 0.593117 0.345901 Fe\n0.146769 0.411456 0.657660 Fe\n0.651526 0.913796 0.651624 Fe\n0.020492 0.269773 0.425260 P\n0.515356 0.764583 0.423768 P\n0.978366 0.734484 0.575835 P\n0.480212 0.232167 0.576144 P\n0.455432 0.211867 0.063499 C\n0.958825 0.708931 0.063650 C\n0.045240 0.287757 0.935336 C\n0.544951 0.787887 0.936490 C\n0.984500 0.230227 0.075669 O\n0.487740 0.733048 0.079113 O\n0.532631 0.295969 0.127542 O\n0.050443 0.777707 0.127133 O\n0.323154 0.059098 0.156840 O\n0.813577 0.566841 0.157484 O\n0.685314 0.745810 0.319857 O\n0.008403 0.446489 0.329100 O\n0.198963 0.261161 0.322184 O\n0.492468 0.932706 0.327234 O\n0.974876 0.721076 0.431645 O\n0.471390 0.224836 0.431609 O\n0.348803 0.597977 0.466124 O\n0.855142 0.104025 0.473463 O\n0.641165 0.403772 0.530571 O\n0.139066 0.905775 0.530559 O\n0.527922 0.770902 0.566715 O\n0.032677 0.275286 0.569511 O\n0.499265 0.062113 0.672999 O\n0.800129 0.743962 0.676303 O\n0.999043 0.566606 0.675074 O\n0.304332 0.243313 0.679096 O\n0.188862 0.433001 0.841823 O\n0.687069 0.930865 0.843691 O\n0.965774 0.209576 0.868401 O\n0.461903 0.706207 0.875357 O\n0.505381 0.272537 0.923552 O\n0.006498 0.773882 0.923959 O\n",
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{
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"structure_string": "La2 Si10\n1.0\n1.994675 7.543595 0.000000\n-1.994675 7.543595 0.000000\n0.000000 2.667897 8.001537\nLa Si\n2 10\ndirect\n0.433307 0.433307 0.271590 La\n0.566693 0.566693 0.728410 La\n0.230851 0.230851 0.584435 Si\n0.769149 0.769149 0.415565 Si\n0.925794 0.925794 0.977469 Si\n0.074206 0.074206 0.022531 Si\n0.938218 0.938218 0.625365 Si\n0.061782 0.061782 0.374635 Si\n0.349913 0.349913 0.708475 Si\n0.650087 0.650087 0.291525 Si\n0.324810 0.324810 0.002835 Si\n0.675190 0.675190 0.997165 Si\n",
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{
"id": "mp-1208790",
"created_at": "2022-09-04T14:47:10.901481Z",
"structure_string": "Tb46 Cd8 Rh14\n1.0\n4.882533 -8.456795 0.000000\n4.882533 8.456795 0.000000\n0.000000 0.000000 21.999251\nTb Cd Rh\n46 8 14\ndirect\n0.208219 0.416438 0.720570 Tb\n0.208219 0.791781 0.720570 Tb\n0.791781 0.583562 0.220570 Tb\n0.583562 0.791781 0.720570 Tb\n0.791781 0.208219 0.220570 Tb\n0.416438 0.208219 0.220570 Tb\n0.792110 0.584221 0.947221 Tb\n0.792110 0.207890 0.947221 Tb\n0.207890 0.415779 0.447221 Tb\n0.415779 0.207890 0.947221 Tb\n0.207890 0.792110 0.447221 Tb\n0.584221 0.792110 0.447221 Tb\n0.210319 0.420639 0.990217 Tb\n0.210319 0.789681 0.990217 Tb\n0.789681 0.579361 0.490217 Tb\n0.579361 0.789681 0.990217 Tb\n0.789681 0.210319 0.490217 Tb\n0.420639 0.210319 0.490217 Tb\n0.872580 0.745160 0.636154 Tb\n0.872580 0.127420 0.636154 Tb\n0.127420 0.254840 0.136154 Tb\n0.254840 0.127420 0.636154 Tb\n0.127420 0.872580 0.136154 Tb\n0.745160 0.872580 0.136154 Tb\n0.457960 0.915921 0.856512 Tb\n0.457960 0.542040 0.856512 Tb\n0.542040 0.084079 0.356512 Tb\n0.084079 0.542040 0.856512 Tb\n0.542040 0.457960 0.356512 Tb\n0.915921 0.457960 0.356512 Tb\n0.000000 0.000000 0.996752 Tb\n0.000000 0.000000 0.496752 Tb\n0.459831 0.919662 0.584486 Tb\n0.459831 0.540169 0.584486 Tb\n0.540169 0.080338 0.084486 Tb\n0.080338 0.540169 0.584486 Tb\n0.540169 0.459831 0.084486 Tb\n0.919662 0.459831 0.084486 Tb\n0.798252 0.596503 0.782896 Tb\n0.798252 0.201748 0.782896 Tb\n0.201748 0.403497 0.282896 Tb\n0.403497 0.201748 0.782896 Tb\n0.201748 0.798252 0.282896 Tb\n0.596503 0.798252 0.282896 Tb\n0.666667 0.333333 0.643717 Tb\n0.333333 0.666667 0.143717 Tb\n0.000000 0.000000 0.749731 Cd\n0.000000 0.000000 0.249731 Cd\n0.107662 0.215325 0.863505 Cd\n0.107662 0.892338 0.863505 Cd\n0.892338 0.784675 0.363505 Cd\n0.784675 0.892338 0.863505 Cd\n0.892338 0.107662 0.363505 Cd\n0.215325 0.107662 0.363505 Cd\n0.521869 0.043739 0.709287 Rh\n0.521869 0.478131 0.709287 Rh\n0.478131 0.956261 0.209287 Rh\n0.956261 0.478131 0.709287 Rh\n0.478131 0.521869 0.209287 Rh\n0.043739 0.521869 0.209287 Rh\n0.666667 0.333333 0.862552 Rh\n0.333333 0.666667 0.362552 Rh\n0.143112 0.286224 0.563808 Rh\n0.143112 0.856888 0.563808 Rh\n0.856888 0.713776 0.063808 Rh\n0.713776 0.856888 0.563808 Rh\n0.856888 0.143112 0.063808 Rh\n0.286224 0.143112 0.063808 Rh\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Tb",
"density": 8.820870197158818,
"density_atomic": 0.037430017650022324,
"volume": 1816.7236958265084,
"volume_molar": 16.089067379845083,
"formula_full": "Tb46 Cd8 Rh14",
"formula_reduced": "Tb23Cd4Rh7",
"formula_anonymous": "A4B7C23",
"energy": -358.64727003,
"energy_per_atom": -5.274224559264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.64727003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5727332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.178000Z",
"spacegroup": 186
},
{
"id": "mp-757493",
"created_at": "2022-09-04T14:47:10.906114Z",
"structure_string": "Ti11 H7 O24\n1.0\n3.011294 0.000000 0.000000\n0.000000 9.814786 0.000000\n0.000000 0.117438 14.755785\nTi H O\n11 7 24\ndirect\n0.000000 0.856345 0.660444 Ti\n0.000000 0.853456 0.982847 Ti\n0.500000 0.657682 0.163052 Ti\n0.500000 0.663222 0.485209 Ti\n0.500000 0.634180 0.820885 Ti\n0.000000 0.343284 0.178961 Ti\n0.000000 0.365166 0.503931 Ti\n0.000000 0.368994 0.842616 Ti\n0.500000 0.148064 0.678518 Ti\n0.500000 0.141037 0.003424 Ti\n0.500000 0.123621 0.342361 Ti\n0.000000 0.007603 0.140489 H\n0.000000 0.937459 0.414184 H\n0.500000 0.471194 0.303778 H\n0.500000 0.464113 0.642367 H\n0.000000 0.520857 0.032083 H\n0.500000 0.030914 0.187795 H\n0.500000 0.972732 0.526347 H\n0.500000 0.965906 0.937813 O\n0.500000 0.997865 0.250149 O\n0.500000 0.968661 0.592910 O\n0.500000 0.773647 0.059744 O\n0.500000 0.783835 0.731685 O\n0.500000 0.803904 0.419132 O\n0.000000 0.715685 0.221097 O\n0.000000 0.726134 0.570816 O\n0.000000 0.717120 0.895164 O\n0.000000 0.542021 0.439507 O\n0.000000 0.527187 0.098508 O\n0.000000 0.535730 0.762608 O\n0.500000 0.467168 0.237295 O\n0.500000 0.462703 0.901529 O\n0.500000 0.463545 0.575968 O\n0.500000 0.264339 0.110408 O\n0.500000 0.290276 0.441193 O\n0.500000 0.280625 0.771085 O\n0.000000 0.233504 0.282715 O\n0.000000 0.225097 0.940728 O\n0.000000 0.231314 0.605259 O\n0.000000 0.042061 0.726014 O\n0.000000 0.028103 0.075325 O\n0.000000 0.039374 0.414927 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ti",
"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 3.4937824802504127,
"density_atomic": 0.09630591861968187,
"volume": 436.11026821581595,
"volume_molar": 6.253136719230946,
"formula_full": "Ti11 H7 O24",
"formula_reduced": "Ti11H7O24",
"formula_anonymous": "A7B11C24",
"energy": -348.20433052999994,
"energy_per_atom": -8.290579298333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.71633053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0025659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.252000Z",
"spacegroup": 6
}
]
}