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{
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{
"id": "mp-757583",
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"structure_string": "Li2 Ti1 Cu1 O4\n1.0\n-1.992211 1.992211 4.684180\n1.992211 -1.992211 4.684180\n1.992211 1.992211 -4.684180\nLi Ti Cu O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.963769 0.463769 0.500000 O\n0.747123 0.747123 0.000000 O\n0.536231 0.036231 0.500000 O\n0.252877 0.252877 0.000000 O\n",
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{
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{
"id": "mp-1214781",
"created_at": "2022-09-04T14:46:30.159270Z",
"structure_string": "Ba4 Nd1 Ru3 O12\n1.0\n2.995414 5.190751 0.000000\n-2.995414 5.190751 0.000000\n0.000000 3.676912 9.989824\nBa Nd Ru O\n4 1 3 12\ndirect\n0.869561 0.869561 0.392159 Ba\n0.130439 0.130439 0.607841 Ba\n0.279636 0.279636 0.153124 Ba\n0.720364 0.720364 0.846876 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ru\n0.579669 0.579669 0.244517 Ru\n0.420331 0.420331 0.755483 Ru\n0.769324 0.769324 0.125390 O\n0.230676 0.230676 0.874610 O\n0.297783 0.765359 0.142328 O\n0.702217 0.234641 0.857672 O\n0.234641 0.702217 0.857672 O\n0.765359 0.297783 0.142328 O\n0.617796 0.617796 0.617490 O\n0.382204 0.382204 0.382510 O\n0.149947 0.613381 0.628452 O\n0.850053 0.386619 0.371548 O\n0.386619 0.850053 0.371548 O\n0.613381 0.149947 0.628452 O\n",
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"formula_full": "Ba4 Nd1 Ru3 O12",
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"energy": -149.12225415,
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},
{
"id": "mp-1181338",
"created_at": "2022-09-04T14:46:30.087235Z",
"structure_string": "Fe2 Pb4 Cl6 O10\n1.0\n6.109374 0.000000 0.000000\n0.000000 6.930366 0.000000\n0.000000 3.098591 9.350961\nFe Pb Cl O\n2 4 6 10\ndirect\n0.995888 0.503373 0.500219 Fe\n0.495888 0.496627 0.499781 Fe\n0.742248 0.893790 0.269997 Pb\n0.242248 0.106210 0.730003 Pb\n0.750613 0.418314 0.221064 Pb\n0.250613 0.581686 0.778936 Pb\n0.707981 0.888976 0.020214 Cl\n0.207981 0.111024 0.979786 Cl\n0.678707 0.421407 0.969694 Cl\n0.178707 0.578593 0.030306 Cl\n0.918124 0.891488 0.691540 Cl\n0.418124 0.108512 0.308460 Cl\n0.011018 0.391407 0.704030 O\n0.511018 0.608593 0.295970 O\n0.977938 0.623793 0.295683 O\n0.477938 0.376207 0.704317 O\n0.240138 0.317450 0.492795 O\n0.740138 0.682550 0.507205 O\n0.747377 0.333950 0.488267 O\n0.247377 0.666050 0.511733 O\n0.437768 0.854404 0.726562 O\n0.937768 0.145596 0.273438 O\n",
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"formula_full": "Fe2 Pb4 Cl6 O10",
"formula_reduced": "FePb2Cl3O5",
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},
{
"id": "mp-510508",
"created_at": "2022-09-04T14:46:30.102958Z",
"structure_string": "Ba4 Ir6 O18\n1.0\n-4.783652 4.783652 4.783652\n4.783652 -4.783652 4.783652\n4.783652 4.783652 -4.783652\nBa Ir O\n4 6 18\ndirect\n0.000000 0.000000 0.379823 Ba\n0.000000 0.379823 0.000000 Ba\n0.620177 0.620177 0.620177 Ba\n0.379823 0.000000 0.000000 Ba\n0.343863 0.500000 0.843863 Ir\n0.843863 0.343863 0.500000 Ir\n0.500000 0.156137 0.656137 Ir\n0.156137 0.656137 0.500000 Ir\n0.500000 0.843863 0.343863 Ir\n0.656137 0.500000 0.156137 Ir\n0.358870 0.000000 0.358870 O\n0.358870 0.358870 0.000000 O\n0.000000 0.641130 0.641130 O\n0.641130 0.641130 0.000000 O\n0.000000 0.358870 0.358870 O\n0.641130 0.000000 0.641130 O\n0.359489 0.309748 0.637990 O\n0.049740 0.328242 0.690252 O\n0.721498 0.362010 0.671758 O\n0.362010 0.671758 0.721498 O\n0.278502 0.950260 0.640511 O\n0.637990 0.359489 0.309748 O\n0.309748 0.637990 0.359489 O\n0.690252 0.049740 0.328242 O\n0.950260 0.640511 0.278502 O\n0.671758 0.721498 0.362010 O\n0.640511 0.278502 0.950260 O\n0.328242 0.690252 0.049740 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 7.54908293853163,
"density_atomic": 0.06394687198974808,
"volume": 437.8634814927139,
"volume_molar": 9.417412568617065,
"formula_full": "Ba4 Ir6 O18",
"formula_reduced": "Ba2(IrO3)3",
"formula_anonymous": "A2B3C9",
"energy": -202.17059364,
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"updated_at": "2021-11-28T01:37:37.194000Z",
"spacegroup": 197
},
{
"id": "mp-862778",
"created_at": "2022-09-04T14:46:30.179427Z",
"structure_string": "Al1 Si1 Ru2\n1.0\n0.000000 2.963970 2.963970\n2.963970 0.000000 2.963970\n2.963970 2.963970 0.000000\nAl Si Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Al1 Si1 Ru2",
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"spacegroup": 225
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{
"id": "mp-531006",
"created_at": "2022-09-04T14:46:30.192142Z",
"structure_string": "Cs4 B36 O52\n1.0\n9.368783 0.000000 0.000000\n0.000000 9.368783 0.000000\n0.000000 0.000000 12.937270\nCs B O\n4 36 52\ndirect\n0.000000 0.428283 0.000000 Cs\n0.000000 0.571717 0.500000 Cs\n0.428283 0.000000 0.750000 Cs\n0.571717 0.000000 0.250000 Cs\n0.015160 0.150570 0.811835 B\n0.015160 0.849430 0.688165 B\n0.111798 0.669504 0.799100 B\n0.111798 0.330496 0.700900 B\n0.148517 0.306552 0.277474 B\n0.148517 0.693448 0.222526 B\n0.150570 0.015160 0.938165 B\n0.150570 0.984840 0.561835 B\n0.306552 0.851483 0.027474 B\n0.306552 0.148517 0.472526 B\n0.330496 0.111798 0.049100 B\n0.330496 0.888202 0.450900 B\n0.380565 0.380565 0.375000 B\n0.380565 0.619435 0.125000 B\n0.364965 0.565843 0.798053 B\n0.364965 0.434157 0.701947 B\n0.434157 0.364965 0.048053 B\n0.434157 0.635035 0.451947 B\n0.565843 0.635035 0.548053 B\n0.565843 0.364965 0.951947 B\n0.635035 0.565843 0.201947 B\n0.635035 0.434157 0.298053 B\n0.619435 0.380565 0.625000 B\n0.619435 0.619435 0.875000 B\n0.669504 0.111798 0.950900 B\n0.669504 0.888202 0.549100 B\n0.693448 0.148517 0.527474 B\n0.693448 0.851483 0.972526 B\n0.849430 0.015160 0.061835 B\n0.849430 0.984840 0.438165 B\n0.851483 0.306552 0.722526 B\n0.851483 0.693448 0.777474 B\n0.888202 0.669504 0.200900 B\n0.888202 0.330496 0.299100 B\n0.984840 0.150570 0.188165 B\n0.984840 0.849430 0.311835 B\n0.027775 0.366389 0.326686 O\n0.027775 0.633611 0.173314 O\n0.034073 0.034073 0.875000 O\n0.034073 0.965927 0.625000 O\n0.120360 0.196764 0.205478 O\n0.120360 0.803236 0.294522 O\n0.133217 0.781741 0.729250 O\n0.133217 0.218259 0.770750 O\n0.196764 0.120360 0.544522 O\n0.196764 0.879640 0.955478 O\n0.218259 0.133217 0.979250 O\n0.218259 0.866783 0.520750 O\n0.223158 0.593600 0.834123 O\n0.223158 0.406400 0.665877 O\n0.282378 0.344624 0.290980 O\n0.282378 0.655377 0.209020 O\n0.344624 0.717622 0.040980 O\n0.344624 0.282378 0.459020 O\n0.359696 0.470186 0.091556 O\n0.359696 0.529814 0.408444 O\n0.366389 0.972225 0.076686 O\n0.366389 0.027775 0.423314 O\n0.406400 0.223158 0.084123 O\n0.406400 0.776842 0.415877 O\n0.470186 0.359696 0.658444 O\n0.470186 0.640304 0.841556 O\n0.529814 0.359696 0.341556 O\n0.529814 0.640304 0.158444 O\n0.593600 0.776842 0.584123 O\n0.593600 0.223158 0.915877 O\n0.633611 0.027775 0.576686 O\n0.633611 0.972225 0.923314 O\n0.640304 0.470186 0.908444 O\n0.640304 0.529814 0.591556 O\n0.655377 0.282378 0.540980 O\n0.655377 0.717622 0.959020 O\n0.717622 0.344624 0.709020 O\n0.717622 0.655377 0.790980 O\n0.776842 0.406400 0.334123 O\n0.776842 0.593600 0.165877 O\n0.781741 0.133217 0.020750 O\n0.781741 0.866783 0.479250 O\n0.803236 0.120360 0.455478 O\n0.803236 0.879640 0.044522 O\n0.866783 0.781741 0.270750 O\n0.866783 0.218259 0.229250 O\n0.879640 0.803236 0.705478 O\n0.879640 0.196764 0.794522 O\n0.965927 0.034073 0.125000 O\n0.965927 0.965927 0.375000 O\n0.972225 0.366389 0.673314 O\n0.972225 0.633611 0.826686 O\n",
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"volume": 1135.5571647410118,
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"formula_full": "Cs4 B36 O52",
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"energy": -745.3096872199999,
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{
"id": "mp-777350",
"created_at": "2022-09-04T14:46:30.267813Z",
"structure_string": "Li10 Mn2 Fe3 Co3 O16\n1.0\n5.876641 0.000000 0.000000\n2.918925 5.282269 0.000000\n0.037208 0.031681 9.860295\nLi Mn Fe Co O\n10 2 3 3 16\ndirect\n0.982483 0.030294 0.975133 Li\n0.005974 0.981475 0.485247 Li\n0.208315 0.592693 0.534354 Li\n0.188389 0.205697 0.554284 Li\n0.311329 0.378288 0.767488 Li\n0.378785 0.805517 0.051630 Li\n0.617711 0.211763 0.555984 Li\n0.824255 0.796228 0.048775 Li\n0.797310 0.414509 0.040123 Li\n0.674391 0.651196 0.269090 Li\n0.324942 0.340897 0.021342 Mn\n0.653542 0.696008 0.526569 Mn\n0.175704 0.154549 0.279266 Fe\n0.670177 0.153743 0.277899 Fe\n0.811062 0.376458 0.777971 Fe\n0.173950 0.650792 0.279679 Co\n0.316864 0.866057 0.780163 Co\n0.809139 0.869364 0.781598 Co\n0.005934 0.989477 0.165459 O\n0.961946 0.044612 0.673459 O\n0.128271 0.713981 0.895661 O\n0.027545 0.471493 0.153313 O\n0.498949 0.471578 0.147407 O\n0.344167 0.314366 0.398576 O\n0.139588 0.212249 0.904061 O\n0.502604 0.995753 0.162450 O\n0.340610 0.826962 0.407017 O\n0.648245 0.196761 0.895619 O\n0.498965 0.020471 0.666911 O\n0.502510 0.536507 0.648863 O\n0.833818 0.822272 0.403771 O\n0.662375 0.692746 0.894596 O\n0.960399 0.553467 0.657126 O\n0.851046 0.298213 0.395964 O\n",
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"formula_full": "Li10 Mn2 Fe3 Co3 O16",
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{
"id": "mp-28683",
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"structure_string": "Ta2 I4 Cl4\n1.0\n-3.798525 4.437688 5.418636\n3.798525 -4.437688 5.418636\n3.798525 4.437688 -5.418636\nTa I Cl\n2 4 4\ndirect\n0.000000 0.290810 0.290810 Ta\n0.000000 0.709190 0.709190 Ta\n0.824040 0.824040 0.000000 I\n0.175960 0.175960 0.000000 I\n0.789562 0.289562 0.500000 I\n0.210438 0.710438 0.500000 I\n0.738690 0.269992 0.008682 Cl\n0.261310 0.269992 0.531302 Cl\n0.738690 0.730008 0.468698 Cl\n0.261310 0.730008 0.991318 Cl\n",
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{
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"structure_string": "Co1 H8 C6 N6 O2\n1.0\n-0.087618 0.007067 6.715876\n-5.672702 3.655533 3.222534\n-5.684518 -3.665052 3.214304\nCo H C N O\n1 8 6 6 2\ndirect\n0.500000 0.000000 0.000000 Co\n0.704047 0.759283 0.759619 H\n0.295953 0.240717 0.240381 H\n0.424518 0.841586 0.595693 H\n0.409677 0.604403 0.846240 H\n0.575482 0.158414 0.404307 H\n0.590323 0.395597 0.153760 H\n0.212515 0.865199 0.836511 H\n0.787485 0.134801 0.163489 H\n0.841754 0.262159 0.571100 C\n0.842095 0.569617 0.263157 C\n0.158246 0.737841 0.428900 C\n0.157905 0.430383 0.736843 C\n0.389802 0.780645 0.772505 C\n0.610198 0.219355 0.227495 C\n0.955343 0.380359 0.382282 N\n0.044657 0.619641 0.617718 N\n0.750869 0.147328 0.742212 N\n0.751430 0.741314 0.147386 N\n0.249131 0.852672 0.257788 N\n0.248570 0.258686 0.852614 N\n0.542516 0.824994 0.823258 O\n0.457485 0.175006 0.176742 O\n",
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"elements": [
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],
"chemical_system": "C-Co-H-N-O",
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"density_atomic": 0.08299693685143256,
"volume": 277.118660911195,
"volume_molar": 7.255859057521416,
"formula_full": "Co1 H8 C6 N6 O2",
"formula_reduced": "CoH8C6(N3O)2",
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"energy": -154.12884992,
"energy_per_atom": -6.701254344347825,
"energy_above_hull": null,
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"energy_uncorrected": -148.95084992,
"band_gap": 1.5851,
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"updated_at": "2021-11-28T01:37:43.202000Z",
"spacegroup": 2
},
{
"id": "mp-1078250",
"created_at": "2022-09-04T14:46:31.341132Z",
"structure_string": "Cs2 Ag1 Bi1 Br6\n1.0\n0.000000 5.744148 5.744148\n5.744148 0.000000 5.744148\n5.744148 5.744148 0.000000\nCs Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.749194 0.250806 0.250806 Br\n0.250806 0.250806 0.749194 Br\n0.250806 0.749194 0.749194 Br\n0.250806 0.749194 0.250806 Br\n0.749194 0.250806 0.749194 Br\n0.749194 0.749194 0.250806 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br-Cs",
"density": 4.652655552917027,
"density_atomic": 0.026381114626953982,
"volume": 379.059040582874,
"volume_molar": 22.827468987406196,
"formula_full": "Cs2 Ag1 Bi1 Br6",
"formula_reduced": "Cs2AgBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.93091344,
"energy_per_atom": -3.2930913439999996,
"energy_above_hull": null,
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"energy_uncorrected": -29.726913440000004,
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"updated_at": "2021-11-28T01:37:33.106000Z",
"spacegroup": 225
},
{
"id": "mp-720971",
"created_at": "2022-09-04T14:46:30.092656Z",
"structure_string": "Ca12 Al11 Si3 Cl5 O32\n1.0\n10.459662 0.000000 0.000000\n-3.505401 9.866340 0.000000\n-3.498216 -4.909317 8.564868\nCa Al Si Cl O\n12 11 3 5 32\ndirect\n0.652058 0.258694 0.901699 Ca\n0.748727 0.140202 0.391617 Ca\n0.352419 0.099858 0.246096 Ca\n0.753179 0.606729 0.862028 Ca\n0.142652 0.394762 0.750954 Ca\n0.101315 0.240474 0.348644 Ca\n0.244357 0.361856 0.107227 Ca\n0.852181 0.751401 0.604979 Ca\n0.891067 0.647312 0.246416 Ca\n0.608836 0.861476 0.761127 Ca\n0.391489 0.740805 0.135222 Ca\n0.250821 0.891135 0.641524 Ca\n0.872119 0.124174 0.744615 Al\n0.001831 0.034227 0.500615 Al\n0.380319 0.254784 0.625574 Al\n0.629714 0.375215 0.256496 Al\n0.532263 0.497314 0.000397 Al\n0.966419 0.965667 0.963310 Al\n0.254600 0.626896 0.377285 Al\n0.121010 0.744926 0.872316 Al\n0.031619 0.499232 0.000604 Al\n0.748397 0.874623 0.124419 Al\n0.498255 0.001927 0.033307 Al\n0.466330 0.465912 0.465590 Si\n0.003303 0.536825 0.500867 Si\n0.499104 0.999958 0.535305 Si\n0.749509 0.374036 0.623891 Cl\n0.875885 0.247869 0.126125 Cl\n0.376674 0.628114 0.752012 Cl\n0.624335 0.748624 0.372693 Cl\n0.124142 0.877243 0.251632 Cl\n0.902290 0.020620 0.316480 O\n0.917878 0.123546 0.598069 O\n0.673059 0.076443 0.689853 O\n0.419410 0.097143 0.607172 O\n0.578829 0.182121 0.207928 O\n0.188665 0.203387 0.587036 O\n0.522619 0.395785 0.818727 O\n0.386912 0.308992 0.482283 O\n0.014428 0.313683 0.900325 O\n0.139893 0.133256 0.123294 O\n0.828856 0.517749 0.402819 O\n0.490514 0.393584 0.313794 O\n0.975349 0.793436 0.870216 O\n0.613083 0.410366 0.101387 O\n0.001335 0.380993 0.497448 O\n0.868775 0.503871 0.005554 O\n0.618150 0.620384 0.620771 O\n0.121891 0.599225 0.918373 O\n0.311452 0.487262 0.390304 O\n0.797059 0.881247 0.979415 O\n0.358568 0.482465 0.992714 O\n0.700768 0.682373 0.085173 O\n0.879921 0.979756 0.792217 O\n0.080742 0.690216 0.675089 O\n0.104623 0.615349 0.425934 O\n0.202424 0.580894 0.185513 O\n0.400226 0.825483 0.517799 O\n0.492301 0.009044 0.866785 O\n0.596109 0.915735 0.118228 O\n0.011549 0.876724 0.518202 O\n0.498012 0.995582 0.379470 O\n0.309381 0.906016 0.012038 O\n",
"nsites": 63,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-O-Si",
"density": 2.914287229038886,
"density_atomic": 0.07127646414119945,
"volume": 883.882228994922,
"volume_molar": 8.448989203603134,
"formula_full": "Ca12 Al11 Si3 Cl5 O32",
"formula_reduced": "Ca12Al11Si3Cl5O32",
"formula_anonymous": "A3B5C11D12E32",
"energy": -463.55188947,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:41.942000Z",
"spacegroup": 1
}
]
}