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{
"id": "mp-1379819",
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"structure_string": "Y4 Fe4 O14\n1.0\n6.212260 0.000410 3.587563\n2.071193 5.856824 3.587472\n0.000755 0.000422 7.173819\nY Fe O\n4 4 14\ndirect\n0.500000 0.000001 0.500004 Y\n0.999999 0.499999 0.499997 Y\n0.499999 0.500004 0.000000 Y\n0.500003 0.500000 0.499998 Y\n0.000000 0.500000 0.000002 Fe\n0.499998 0.000002 0.999999 Fe\n0.000002 0.999997 0.500000 Fe\n0.999996 0.000003 0.000002 Fe\n0.624974 0.625002 0.624959 O\n0.375024 0.374999 0.375042 O\n0.333232 0.916779 0.916753 O\n0.083236 0.666730 0.666750 O\n0.916761 0.333257 0.916738 O\n0.916769 0.916776 0.333213 O\n0.333266 0.333259 0.916748 O\n0.333277 0.916780 0.333252 O\n0.916763 0.333263 0.333255 O\n0.666733 0.666742 0.083252 O\n0.083236 0.083223 0.666786 O\n0.666764 0.083219 0.083249 O\n0.666729 0.083224 0.666744 O\n0.083241 0.666745 0.083258 O\n",
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{
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"structure_string": "Li24 Bi8 N16\n1.0\n9.331823 0.000000 0.000000\n6.221215 8.798127 0.000000\n-6.221215 4.399063 7.619401\nLi Bi N\n24 8 16\ndirect\n0.218730 0.045574 0.010295 Li\n0.781270 0.764304 0.489705 Li\n0.781270 0.454426 0.791565 Li\n0.218730 0.735696 0.708435 Li\n0.198140 0.791565 0.254009 Li\n0.801860 0.708435 0.055869 Li\n0.198140 0.010295 0.444131 Li\n0.801860 0.489705 0.245991 Li\n0.690122 0.055869 0.735696 Li\n0.690122 0.254009 0.454426 Li\n0.309878 0.245991 0.764304 Li\n0.309878 0.444131 0.045574 Li\n0.781270 0.954426 0.989705 Li\n0.218730 0.235696 0.510295 Li\n0.218730 0.545574 0.208435 Li\n0.781270 0.264304 0.291565 Li\n0.801860 0.208435 0.745991 Li\n0.198140 0.291565 0.944131 Li\n0.801860 0.989705 0.555869 Li\n0.198140 0.510295 0.754009 Li\n0.309878 0.944131 0.264304 Li\n0.309878 0.745991 0.545574 Li\n0.690122 0.754009 0.235696 Li\n0.690122 0.555869 0.954426 Li\n0.261622 0.000000 0.761622 Bi\n0.738378 0.761622 0.738378 Bi\n0.738378 0.500000 0.500000 Bi\n0.261622 0.738378 0.000000 Bi\n0.738378 0.000000 0.238378 Bi\n0.261622 0.238378 0.261622 Bi\n0.261622 0.500000 0.500000 Bi\n0.738378 0.261622 0.000000 Bi\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.018814 0.750000 N\n0.500000 0.481186 0.250000 N\n0.000000 0.250000 0.768814 N\n0.000000 0.750000 0.731186 N\n0.462372 0.768814 0.481186 N\n0.537628 0.731186 0.018814 N\n0.500000 0.981186 0.250000 N\n0.500000 0.518814 0.750000 N\n0.000000 0.750000 0.231186 N\n0.000000 0.250000 0.268814 N\n0.537628 0.231186 0.518814 N\n0.462372 0.268814 0.981186 N\n",
"nsites": 48,
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],
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"volume": 625.5723574480965,
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"formula_full": "Li24 Bi8 N16",
"formula_reduced": "Li3BiN2",
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"energy": -218.04706991,
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},
{
"id": "mp-865660",
"created_at": "2022-09-04T14:44:04.179512Z",
"structure_string": "Yb2 Ag1 Pt1\n1.0\n0.000000 3.533334 3.533334\n3.533334 0.000000 3.533334\n3.533334 3.533334 0.000000\nYb Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "Yb2 Ag1 Pt1",
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"updated_at": "2021-11-28T01:36:21.644000Z",
"spacegroup": 225
},
{
"id": "mp-1112156",
"created_at": "2022-09-04T14:44:04.294943Z",
"structure_string": "Cs2 Y1 Tl1 I6\n1.0\n0.000000 6.421373 6.421373\n6.421373 0.000000 6.421373\n6.421373 6.421373 0.000000\nCs Y Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.764086 0.235914 0.235914 I\n0.235914 0.235914 0.764086 I\n0.235914 0.764086 0.764086 I\n0.235914 0.764086 0.235914 I\n0.764086 0.235914 0.764086 I\n0.764086 0.764086 0.235914 I\n",
"nsites": 10,
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"elements": [
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"Y",
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"I"
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"volume": 529.5581893235457,
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"formula_full": "Cs2 Y1 Tl1 I6",
"formula_reduced": "Cs2YTlI6",
"formula_anonymous": "ABC2D6",
"energy": -35.29391982,
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"updated_at": "2021-11-28T01:36:29.856000Z",
"spacegroup": 225
},
{
"id": "mp-1207077",
"created_at": "2022-09-04T14:44:04.185184Z",
"structure_string": "La2 Zn1 Sb3\n1.0\n13.548390 0.000000 -0.000000\n0.000000 13.548390 0.000000\n-0.000000 0.000000 47.453585\nLa Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.247313 La\n0.500000 0.500000 0.752687 La\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.695408 Sb\n0.500000 0.500000 0.304592 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"volume": 8710.526515599802,
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"formula_full": "La2 Zn1 Sb3",
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"updated_at": "2021-11-28T01:36:20.050000Z",
"spacegroup": 123
},
{
"id": "mp-757062",
"created_at": "2022-09-04T14:44:04.293260Z",
"structure_string": "Li4 Nb3 V3 Sn2 O16\n1.0\n6.094791 0.024230 0.014677\n-3.026411 5.242357 -0.000024\n0.021427 0.012367 10.145500\nLi Nb V Sn O\n4 3 3 2 16\ndirect\n0.334591 0.667339 0.903477 Li\n0.007518 0.003760 0.990758 Li\n0.011018 0.005497 0.490970 Li\n0.672317 0.336147 0.390884 Li\n0.662733 0.831439 0.217195 Nb\n0.821303 0.640452 0.713471 Nb\n0.821297 0.180873 0.713477 Nb\n0.171601 0.820489 0.212759 V\n0.171598 0.351105 0.212786 V\n0.348779 0.174402 0.713232 V\n0.323841 0.661909 0.490100 Sn\n0.648880 0.324506 0.996379 Sn\n0.154359 0.831818 0.598932 O\n0.039882 0.519826 0.344402 O\n0.355064 0.677413 0.100059 O\n0.998046 0.999073 0.307469 O\n0.996053 0.998034 0.806742 O\n0.154346 0.322520 0.598922 O\n0.492891 0.966423 0.340996 O\n0.492935 0.526522 0.340956 O\n0.312808 0.156470 0.098146 O\n0.669213 0.834608 0.596911 O\n0.525994 0.495841 0.843989 O\n0.526004 0.030226 0.844017 O\n0.664727 0.332384 0.585432 O\n0.827041 0.670639 0.102119 O\n0.968121 0.484077 0.851116 O\n0.827040 0.156508 0.102146 O\n",
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"elements": [
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"volume": 324.9013560718633,
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"formula_full": "Li4 Nb3 V3 Sn2 O16",
"formula_reduced": "Li4Nb3V3(SnO8)2",
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"spacegroup": 8
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{
"id": "mp-1191137",
"created_at": "2022-09-04T14:44:04.238645Z",
"structure_string": "H3 Se3 N3 O12\n1.0\n-1.054345 4.475761 0.021072\n0.401733 0.135172 8.565086\n9.203839 -0.452234 -3.844731\nH Se N O\n3 3 3 12\ndirect\n0.557026 0.907274 0.999476 H\n0.146119 0.852061 0.323215 H\n0.808031 0.535489 0.688189 H\n0.015548 0.028977 0.006503 Se\n0.704920 0.740943 0.352544 Se\n0.375829 0.407100 0.703421 Se\n0.699878 0.216092 0.295121 N\n0.988022 0.537206 0.969659 N\n0.275541 0.933458 0.696932 N\n0.315809 0.946260 0.081042 O\n0.715403 0.874683 0.938349 O\n0.934628 0.198482 0.131347 O\n0.049911 0.072107 0.860348 O\n0.471769 0.887922 0.411052 O\n0.157433 0.804149 0.626095 O\n0.917386 0.827238 0.264981 O\n0.147037 0.468068 0.032520 O\n0.590149 0.507741 0.623593 O\n0.841887 0.179991 0.390114 O\n0.166833 0.561542 0.776130 O\n0.645642 0.383517 0.849869 O\n",
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"volume": 356.1787608760381,
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"formula_full": "H3 Se3 N3 O12",
"formula_reduced": "HSeNO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1236608",
"created_at": "2022-09-04T14:44:04.418655Z",
"structure_string": "Li1 Cr2 Cu2 W4 O16\n1.0\n0.026575 0.022692 -5.116105\n-4.756749 -5.818825 0.084002\n-4.671711 5.748482 0.032717\nLi Cr Cu W O\n1 2 2 4 16\ndirect\n0.745114 0.086874 0.456318 Li\n0.750272 0.816066 0.171893 Cr\n0.255349 0.175199 0.813002 Cr\n0.747454 0.364974 0.694294 Cu\n0.247756 0.663655 0.335669 Cu\n0.753009 0.330795 0.163930 W\n0.244963 0.665483 0.836910 W\n0.748094 0.831684 0.671460 W\n0.246313 0.165804 0.323969 W\n0.409800 0.699225 0.065239 O\n0.584179 0.294642 0.934787 O\n0.072832 0.938610 0.296095 O\n0.918588 0.056793 0.694834 O\n0.919485 0.799750 0.922792 O\n0.074220 0.199529 0.070037 O\n0.596530 0.070541 0.199681 O\n0.422892 0.921105 0.802759 O\n0.885711 0.565932 0.181312 O\n0.115161 0.429362 0.810669 O\n0.618800 0.816386 0.432259 O\n0.412946 0.179319 0.567916 O\n0.558620 0.596079 0.695000 O\n0.435780 0.403365 0.301136 O\n0.924472 0.306945 0.410168 O\n0.061658 0.693312 0.594299 O\n",
"nsites": 25,
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"volume": 278.94747655340217,
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"formula_full": "Li1 Cr2 Cu2 W4 O16",
"formula_reduced": "LiCr2Cu2(WO4)4",
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"energy": -209.51404077,
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{
"id": "mp-1222836",
"created_at": "2022-09-04T14:44:04.195432Z",
"structure_string": "Li4 Cr4 Fe2 Sb2 O16\n1.0\n2.989443 5.193522 0.000000\n-2.989443 5.193522 0.000000\n0.000000 0.029866 9.650726\nLi Cr Fe Sb O\n4 4 2 2 16\ndirect\n0.333885 0.333885 0.409124 Li\n0.666745 0.666745 0.906111 Li\n0.999860 0.999860 0.998767 Li\n0.999727 0.999727 0.497903 Li\n0.170075 0.170075 0.721022 Cr\n0.170033 0.660037 0.720838 Cr\n0.660037 0.170033 0.720838 Cr\n0.828176 0.828176 0.220385 Cr\n0.829167 0.339665 0.220686 Fe\n0.339665 0.829167 0.220686 Fe\n0.333126 0.333126 0.993339 Sb\n0.667286 0.667286 0.496080 Sb\n0.999925 0.999925 0.812818 O\n0.999750 0.999750 0.310186 O\n0.167891 0.167891 0.102144 O\n0.165650 0.665498 0.102509 O\n0.665498 0.165650 0.102509 O\n0.834626 0.834626 0.603372 O\n0.835512 0.331283 0.603035 O\n0.331283 0.835512 0.603035 O\n0.481082 0.481082 0.850271 O\n0.481457 0.037737 0.849895 O\n0.037737 0.481457 0.849895 O\n0.519317 0.519317 0.356256 O\n0.522127 0.962176 0.352460 O\n0.962176 0.522127 0.352460 O\n0.333368 0.333368 0.615954 O\n0.664820 0.664820 0.113020 O\n",
"nsites": 28,
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"volume": 299.6692865447068,
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"formula_full": "Li4 Cr4 Fe2 Sb2 O16",
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},
{
"id": "mp-1226087",
"created_at": "2022-09-04T14:44:04.637446Z",
"structure_string": "Cu8 Sn4 Te12\n1.0\n0.000000 6.171288 13.133185\n4.396947 0.000000 13.133185\n4.396947 6.171288 0.000000\nCu Sn Te\n8 4 12\ndirect\n0.587985 0.245557 0.239454 Cu\n0.923640 0.576360 0.923640 Cu\n0.239454 0.927004 0.587985 Cu\n0.004443 0.662015 0.322996 Cu\n0.322996 0.010546 0.004443 Cu\n0.673640 0.326360 0.673640 Cu\n0.416442 0.083558 0.416442 Cu\n0.166442 0.833558 0.166442 Cu\n0.757886 0.403908 0.076330 Sn\n0.076330 0.761876 0.757886 Sn\n0.488124 0.173670 0.846092 Sn\n0.846092 0.492114 0.488124 Sn\n0.692536 0.654498 0.887165 Te\n0.040101 0.972170 0.522779 Te\n0.365884 0.300866 0.239789 Te\n0.239789 0.093460 0.365884 Te\n0.522779 0.464950 0.040101 Te\n0.887165 0.765801 0.692536 Te\n0.277830 0.209899 0.785050 Te\n0.595502 0.557464 0.484199 Te\n0.949134 0.884116 0.156540 Te\n0.484199 0.362835 0.595502 Te\n0.785050 0.727221 0.277830 Te\n0.156540 0.010211 0.949134 Te\n",
"nsites": 24,
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"elements": [
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"Sn",
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],
"chemical_system": "Cu-Sn-Te",
"density": 5.858112995980542,
"density_atomic": 0.03367318054537363,
"volume": 712.7333863714091,
"volume_molar": 17.88408657116705,
"formula_full": "Cu8 Sn4 Te12",
"formula_reduced": "Cu2SnTe3",
"formula_anonymous": "AB2C3",
"energy": -94.89030947,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.82630947,
"band_gap": 0.0,
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"total_magnetization": 6.31e-05,
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"updated_at": "2021-11-28T01:36:24.901000Z",
"spacegroup": 43
},
{
"id": "mp-1003770",
"created_at": "2022-09-04T14:44:04.213159Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n10.863364 0.000000 0.000000\n0.000000 5.719706 0.000000\n0.000000 2.777793 5.045042\nMg Mn O\n4 8 16\ndirect\n0.113548 0.161244 0.957206 Mg\n0.886452 0.838756 0.042794 Mg\n0.386452 0.161244 0.457206 Mg\n0.613548 0.838756 0.542794 Mg\n0.142891 0.429839 0.405100 Mn\n0.121210 0.878012 0.506047 Mn\n0.878790 0.121988 0.493953 Mn\n0.857109 0.570161 0.594900 Mn\n0.378790 0.878012 0.006047 Mn\n0.357109 0.429839 0.905100 Mn\n0.642891 0.570161 0.094900 Mn\n0.621210 0.121988 0.993953 Mn\n0.208600 0.070795 0.660970 O\n0.191281 0.524637 0.681796 O\n0.808719 0.475363 0.318204 O\n0.791400 0.929205 0.339030 O\n0.308719 0.524637 0.181796 O\n0.291400 0.070795 0.160970 O\n0.708600 0.929205 0.839030 O\n0.691281 0.475363 0.818204 O\n0.054742 0.772078 0.243864 O\n0.052784 0.228585 0.266108 O\n0.947216 0.771415 0.733892 O\n0.945258 0.227922 0.756136 O\n0.552784 0.771415 0.233892 O\n0.554742 0.227922 0.256136 O\n0.445258 0.772078 0.743864 O\n0.447216 0.228585 0.766108 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.199167690406587,
"density_atomic": 0.08932133541022037,
"volume": 313.4749371066408,
"volume_molar": 6.742107842815494,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -222.71258708,
"energy_per_atom": -7.954020967142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -198.37658708,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:25.829000Z",
"spacegroup": 14
},
{
"id": "mp-1096638",
"created_at": "2022-09-04T14:44:04.706469Z",
"structure_string": "Al2 Cr1 Ir1\n1.0\n-5.050614 5.116183 7.226267\n5.050614 -5.116183 7.226267\n5.050614 5.116183 -7.226267\nAl Cr Ir\n2 1 1\ndirect\n0.000000 0.267893 0.267893 Al\n0.000000 0.732107 0.732107 Al\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cr",
"Ir"
],
"chemical_system": "Al-Cr-Ir",
"density": 0.662914923668528,
"density_atomic": 0.005355447267590952,
"volume": 746.9030689941468,
"volume_molar": 112.44888538896859,
"formula_full": "Al2 Cr1 Ir1",
"formula_reduced": "Al2CrIr",
"formula_anonymous": "ABC2",
"energy": -16.44760007,
"energy_per_atom": -4.1119000175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.44760007,
"band_gap": 0.0,
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"total_magnetization": 6.6980481,
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"updated_at": "2021-11-28T01:36:26.702000Z",
"spacegroup": 71
}
]
}