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{
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{
"id": "mp-9867",
"created_at": "2022-09-04T14:45:07.215150Z",
"structure_string": "Ba8 Si12 Ag4\n1.0\n0.000000 7.510792 9.975634\n4.331655 0.000000 9.975634\n4.331655 7.510792 0.000000\nBa Si Ag\n8 12 4\ndirect\n0.125588 0.125588 0.374412 Ba\n0.875588 0.875588 0.124412 Ba\n0.124412 0.124412 0.875588 Ba\n0.374412 0.374412 0.125588 Ba\n0.624203 0.624203 0.375797 Ba\n0.375797 0.375797 0.624203 Ba\n0.625797 0.625797 0.874203 Ba\n0.874203 0.874203 0.625797 Ba\n0.337732 0.656338 0.821611 Si\n0.184318 0.821611 0.656338 Si\n0.821611 0.184318 0.337732 Si\n0.656338 0.337732 0.184318 Si\n0.912268 0.593662 0.428389 Si\n0.065682 0.428389 0.593662 Si\n0.428389 0.065682 0.912268 Si\n0.909622 0.590378 0.909622 Si\n0.659622 0.340378 0.659622 Si\n0.340378 0.659622 0.340378 Si\n0.590378 0.909622 0.590378 Si\n0.593662 0.912268 0.065682 Si\n0.083033 0.416967 0.083033 Ag\n0.166967 0.833033 0.166967 Ag\n0.416967 0.083033 0.416967 Ag\n0.833033 0.166967 0.833033 Ag\n",
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{
"id": "mp-1224574",
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"structure_string": "K8 Y4 Hf4 P12 O48\n1.0\n10.487558 0.000000 0.000000\n0.000000 10.487558 0.000000\n0.000000 0.000000 10.487558\nK Y Hf P O\n8 4 4 12 48\ndirect\n0.572594 0.072594 0.427406 K\n0.072594 0.427406 0.572594 K\n0.427406 0.572594 0.072594 K\n0.927406 0.927406 0.927406 K\n0.799356 0.299356 0.200644 K\n0.299356 0.200644 0.799356 K\n0.200644 0.799356 0.299356 K\n0.700644 0.700644 0.700644 K\n0.083817 0.583817 0.916183 Y\n0.583817 0.916183 0.083817 Y\n0.916183 0.083817 0.583817 Y\n0.416183 0.416183 0.416183 Y\n0.355217 0.855217 0.644783 Hf\n0.855217 0.644783 0.355217 Hf\n0.644783 0.355217 0.855217 Hf\n0.144783 0.144783 0.144783 Hf\n0.379719 0.542850 0.736292 P\n0.263708 0.879719 0.957150 P\n0.042850 0.763708 0.620281 P\n0.879719 0.957150 0.263708 P\n0.763708 0.620281 0.042850 P\n0.542850 0.736292 0.379719 P\n0.620281 0.042850 0.763708 P\n0.736292 0.379719 0.542850 P\n0.957150 0.263708 0.879719 P\n0.120281 0.457150 0.236292 P\n0.236292 0.120281 0.457150 P\n0.457150 0.236292 0.120281 P\n0.264498 0.518548 0.823147 O\n0.176853 0.764498 0.981452 O\n0.018548 0.676853 0.735502 O\n0.764498 0.981452 0.176853 O\n0.676853 0.735502 0.018548 O\n0.518548 0.823147 0.264498 O\n0.735502 0.018548 0.676853 O\n0.823147 0.264498 0.518548 O\n0.981452 0.176853 0.764498 O\n0.235502 0.481452 0.323147 O\n0.323147 0.235502 0.481452 O\n0.481452 0.323147 0.235502 O\n0.349711 0.495777 0.601248 O\n0.398752 0.849711 0.004223 O\n0.995777 0.898752 0.650289 O\n0.849711 0.004223 0.398752 O\n0.898752 0.650289 0.995777 O\n0.495777 0.601248 0.349711 O\n0.650289 0.995777 0.898752 O\n0.601248 0.349711 0.495777 O\n0.004223 0.398752 0.849711 O\n0.150289 0.504223 0.101248 O\n0.101248 0.150289 0.504223 O\n0.504223 0.101248 0.150289 O\n0.416330 0.687511 0.734849 O\n0.265151 0.916330 0.812489 O\n0.187511 0.765151 0.583670 O\n0.916330 0.812489 0.265151 O\n0.765151 0.583670 0.187511 O\n0.687511 0.734849 0.416330 O\n0.583670 0.187511 0.765151 O\n0.734849 0.416330 0.687511 O\n0.812489 0.265151 0.916330 O\n0.083670 0.312489 0.234849 O\n0.234849 0.083670 0.312489 O\n0.312489 0.234849 0.083670 O\n0.495061 0.468597 0.794438 O\n0.205562 0.995061 0.031403 O\n0.968597 0.705562 0.504939 O\n0.995061 0.031403 0.205562 O\n0.705562 0.504939 0.968597 O\n0.468597 0.794438 0.495061 O\n0.504939 0.968597 0.705562 O\n0.794438 0.495061 0.468597 O\n0.031403 0.205562 0.995061 O\n0.004939 0.531403 0.294438 O\n0.294438 0.004939 0.531403 O\n0.531403 0.294438 0.004939 O\n",
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"formula_full": "K8 Y4 Hf4 P12 O48",
"formula_reduced": "K2YHf(PO4)3",
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"updated_at": "2021-11-28T01:36:53.105000Z",
"spacegroup": 198
},
{
"id": "mp-754044",
"created_at": "2022-09-04T14:45:07.229477Z",
"structure_string": "Ho4 Ti2 O10\n1.0\n2.638339 5.851804 0.000000\n-2.638339 5.851804 0.000000\n0.000000 3.020034 6.907284\nHo Ti O\n4 2 10\ndirect\n0.648353 0.628941 0.747542 Ho\n0.628941 0.648353 0.247542 Ho\n0.371059 0.351647 0.752458 Ho\n0.351647 0.371059 0.252458 Ho\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.974651 0.687338 0.639587 O\n0.687338 0.974651 0.139587 O\n0.389402 0.753008 0.543971 O\n0.832442 0.167558 0.750000 O\n0.246992 0.610598 0.956029 O\n0.753008 0.389402 0.043971 O\n0.167558 0.832442 0.250000 O\n0.610598 0.246992 0.456029 O\n0.312662 0.025349 0.860413 O\n0.025349 0.312662 0.360413 O\n",
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"chemical_system": "Ho-O-Ti",
"density": 7.127310967933232,
"density_atomic": 0.07501745137254323,
"volume": 213.28370542132387,
"volume_molar": 8.027653099134922,
"formula_full": "Ho4 Ti2 O10",
"formula_reduced": "Ho2TiO5",
"formula_anonymous": "AB2C5",
"energy": -144.38736605,
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"updated_at": "2021-11-28T01:36:51.428000Z",
"spacegroup": 15
},
{
"id": "mp-752669",
"created_at": "2022-09-04T14:45:07.593112Z",
"structure_string": "Ce2 Hf2 O8\n1.0\n5.518854 3.577571 0.000000\n-5.518854 3.577571 0.000000\n0.000000 3.426573 3.966415\nCe Hf O\n2 2 8\ndirect\n0.864054 0.135946 0.250000 Ce\n0.135946 0.864054 0.750000 Ce\n0.596381 0.403619 0.750000 Hf\n0.403619 0.596381 0.250000 Hf\n0.884778 0.450838 0.836591 O\n0.549162 0.115222 0.663409 O\n0.283261 0.233304 0.233293 O\n0.766696 0.716739 0.266707 O\n0.233304 0.283261 0.733293 O\n0.716739 0.766696 0.766707 O\n0.450838 0.884778 0.336591 O\n0.115222 0.549162 0.163409 O\n",
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],
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"density": 8.112651706736012,
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"volume": 156.6265255278445,
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"formula_full": "Ce2 Hf2 O8",
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"energy": -118.38521265999998,
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},
{
"id": "mp-1196369",
"created_at": "2022-09-04T14:45:07.230533Z",
"structure_string": "Y32 Ru8 Br40\n1.0\n11.901119 0.000000 0.000000\n0.000000 11.901119 0.000000\n0.000000 0.000000 17.319776\nY Ru Br\n32 8 40\ndirect\n0.113363 0.886637 0.272709 Y\n0.613363 0.613363 0.772709 Y\n0.386637 0.386637 0.772709 Y\n0.886637 0.113363 0.272709 Y\n0.386637 0.613363 0.227291 Y\n0.886637 0.886637 0.727291 Y\n0.113363 0.113363 0.727291 Y\n0.613363 0.386637 0.227291 Y\n0.130666 0.869334 0.592500 Y\n0.630666 0.630666 0.092500 Y\n0.369334 0.369334 0.092500 Y\n0.869334 0.130666 0.592500 Y\n0.369334 0.630666 0.907500 Y\n0.869334 0.869334 0.407500 Y\n0.130666 0.130666 0.407500 Y\n0.630666 0.369334 0.907500 Y\n0.328805 0.883557 0.423186 Y\n0.828805 0.616443 0.923186 Y\n0.171195 0.383557 0.923186 Y\n0.671195 0.116443 0.423186 Y\n0.171195 0.616443 0.076814 Y\n0.671195 0.883557 0.576814 Y\n0.328805 0.116443 0.576814 Y\n0.828805 0.383557 0.076814 Y\n0.883557 0.328805 0.423186 Y\n0.616443 0.828805 0.923186 Y\n0.383557 0.171195 0.923186 Y\n0.116443 0.671195 0.423186 Y\n0.616443 0.171195 0.076814 Y\n0.883557 0.671195 0.576814 Y\n0.116443 0.328805 0.576814 Y\n0.383557 0.828805 0.076814 Y\n0.103075 0.896925 0.429667 Ru\n0.603075 0.603075 0.929667 Ru\n0.396925 0.396925 0.929667 Ru\n0.896925 0.103075 0.429667 Ru\n0.396925 0.603075 0.070333 Ru\n0.896925 0.896925 0.570333 Ru\n0.103075 0.103075 0.570333 Ru\n0.603075 0.396925 0.070333 Ru\n0.600343 0.876987 0.412519 Br\n0.100343 0.623013 0.912519 Br\n0.899657 0.376987 0.912519 Br\n0.399657 0.123013 0.412519 Br\n0.899657 0.623013 0.087481 Br\n0.399657 0.876987 0.587481 Br\n0.600343 0.123013 0.587481 Br\n0.100343 0.376987 0.087481 Br\n0.876987 0.600343 0.412519 Br\n0.623013 0.100343 0.912519 Br\n0.376987 0.899657 0.912519 Br\n0.123013 0.399657 0.412519 Br\n0.623013 0.899657 0.087481 Br\n0.876987 0.399657 0.587481 Br\n0.123013 0.600343 0.587481 Br\n0.376987 0.100343 0.087481 Br\n0.358545 0.641455 0.409855 Br\n0.858545 0.858545 0.909855 Br\n0.141455 0.141455 0.909855 Br\n0.641455 0.358545 0.409855 Br\n0.141455 0.858545 0.090145 Br\n0.641455 0.641455 0.590145 Br\n0.358545 0.358545 0.590145 Br\n0.858545 0.141455 0.090145 Br\n0.374974 0.625026 0.730936 Br\n0.874974 0.874974 0.230936 Br\n0.125026 0.125026 0.230936 Br\n0.625026 0.374974 0.730936 Br\n0.125026 0.874974 0.769064 Br\n0.625026 0.625026 0.269064 Br\n0.374974 0.374974 0.269064 Br\n0.874974 0.125026 0.769064 Br\n0.366789 0.866789 0.250000 Br\n0.866789 0.633211 0.750000 Br\n0.133211 0.366789 0.750000 Br\n0.633211 0.133211 0.250000 Br\n0.133211 0.633211 0.250000 Br\n0.633211 0.866789 0.750000 Br\n0.366789 0.133211 0.750000 Br\n0.866789 0.366789 0.250000 Br\n",
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"formula_full": "Y32 Ru8 Br40",
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{
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"structure_string": "Eu4 Ho8 O16\n1.0\n3.401324 0.000000 0.000000\n0.000000 10.019449 0.000000\n0.000000 0.000000 11.913304\nEu Ho O\n4 8 16\ndirect\n0.250000 0.748990 0.148926 Eu\n0.750000 0.251010 0.851074 Eu\n0.750000 0.751010 0.648926 Eu\n0.250000 0.248990 0.351074 Eu\n0.250000 0.575913 0.888935 Ho\n0.750000 0.424087 0.111065 Ho\n0.750000 0.924087 0.388935 Ho\n0.250000 0.075913 0.611065 Ho\n0.250000 0.078678 0.111934 Ho\n0.750000 0.921322 0.888066 Ho\n0.750000 0.421322 0.611934 Ho\n0.250000 0.578678 0.388066 Ho\n0.250000 0.787705 0.824057 O\n0.750000 0.212295 0.175943 O\n0.750000 0.712295 0.324057 O\n0.250000 0.287705 0.675943 O\n0.250000 0.985863 0.283323 O\n0.750000 0.014137 0.716677 O\n0.750000 0.514137 0.783323 O\n0.250000 0.485863 0.216677 O\n0.250000 0.575881 0.578058 O\n0.750000 0.424119 0.421942 O\n0.750000 0.924119 0.078058 O\n0.250000 0.075881 0.921942 O\n0.250000 0.872789 0.519905 O\n0.750000 0.127211 0.480095 O\n0.750000 0.627211 0.019905 O\n0.250000 0.372789 0.980095 O\n",
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{
"id": "mp-1215087",
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"structure_string": "Ag3 S1 I3\n1.0\n14.136630 0.000000 0.000000\n-4.347368 13.589017 0.000000\n-0.045737 -0.452260 17.406178\nAg S I\n3 1 3\ndirect\n0.884006 0.618646 0.903913 Ag\n0.618375 0.903662 0.884349 Ag\n0.893167 0.871371 0.626191 Ag\n0.998961 0.998873 0.999432 S\n0.000054 0.000579 0.536315 I\n0.988468 0.544548 0.989634 I\n0.544638 0.989992 0.987836 I\n",
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{
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],
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"formula_full": "Li10 V6 P16 O58",
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{
"id": "mp-1223747",
"created_at": "2022-09-04T14:45:07.346759Z",
"structure_string": "K4 Mn2 H8 I8 O28\n1.0\n4.184895 4.020905 5.646149\n-8.417924 0.000151 11.355579\n4.184889 -4.020745 5.646033\nK Mn H I O\n4 2 8 8 28\ndirect\n0.848861 0.499968 0.151199 K\n0.348762 0.000024 0.651154 K\n0.869158 0.999980 0.130831 K\n0.369173 0.500004 0.630804 K\n0.664455 0.750006 0.835530 Mn\n0.164168 0.250082 0.336042 Mn\n0.770847 0.264090 0.605056 H\n0.271015 0.764092 0.104911 H\n0.894921 0.235896 0.729173 H\n0.395077 0.735902 0.228994 H\n0.514521 0.187509 0.017015 H\n0.014613 0.687514 0.516926 H\n0.482994 0.312472 0.985451 H\n0.983080 0.812502 0.485351 H\n0.348884 0.491838 0.143047 I\n0.848842 0.991823 0.643065 I\n0.356934 0.008165 0.151120 I\n0.856906 0.508188 0.651170 I\n0.104907 0.258771 0.928107 I\n0.604843 0.758771 0.428124 I\n0.571932 0.241212 0.395085 I\n0.071878 0.741227 0.895143 I\n0.432425 0.249996 0.067574 O\n0.932544 0.750002 0.567440 O\n0.901433 0.249987 0.598573 O\n0.401609 0.750000 0.098396 O\n0.985360 0.265980 0.190721 O\n0.485390 0.765994 0.690723 O\n0.309311 0.234011 0.514664 O\n0.809283 0.734011 0.014605 O\n0.918382 0.208004 0.928320 O\n0.418283 0.707978 0.428446 O\n0.571697 0.291984 0.581612 O\n0.071565 0.792007 0.081717 O\n0.493375 0.437132 0.269587 O\n0.993359 0.937155 0.769598 O\n0.230393 0.062857 0.006625 O\n0.730395 0.562841 0.506629 O\n0.153092 0.415037 0.266334 O\n0.653030 0.915038 0.766339 O\n0.233658 0.084972 0.346910 O\n0.733621 0.584981 0.846977 O\n0.054613 0.390919 0.844322 O\n0.554549 0.890926 0.344380 O\n0.655674 0.109070 0.445393 O\n0.155612 0.609068 0.945439 O\n0.495858 0.434295 0.920433 O\n0.995788 0.934258 0.420466 O\n0.579548 0.065711 0.004134 O\n0.079501 0.565752 0.504226 O\n",
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"formula_full": "K4 Mn2 H8 I8 O28",
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{
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"structure_string": "Be3 Zn1 S4\n1.0\n-2.508569 -2.508569 0.000000\n0.000000 2.508569 -2.508569\n5.056683 -7.565252 -7.565252\nBe Zn S\n3 1 4\ndirect\n0.492857 0.246428 0.260715 Be\n0.999624 0.499812 0.500564 Be\n0.506903 0.753451 0.739646 Be\n0.997663 0.998831 0.003506 Zn\n0.864436 0.932218 0.203346 S\n0.371993 0.185996 0.442011 S\n0.879124 0.439562 0.681314 S\n0.387401 0.693701 0.918898 S\n",
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],
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"density": 2.884924392026965,
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"volume": 127.0363210769573,
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"formula_full": "Be3 Zn1 S4",
"formula_reduced": "Be3ZnS4",
"formula_anonymous": "AB3C4",
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{
"id": "mp-5858",
"created_at": "2022-09-04T14:45:07.436261Z",
"structure_string": "Cd1 Pt1 F6\n1.0\n5.154274 -2.640877 0.000000\n5.154274 2.640877 0.000000\n3.801177 0.000000 4.369419\nCd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pt\n0.425558 0.116760 0.723356 F\n0.723356 0.425558 0.116760 F\n0.883240 0.276644 0.574442 F\n0.276644 0.574442 0.883240 F\n0.574442 0.883240 0.276644 F\n0.116760 0.723356 0.425558 F\n",
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{
"id": "mp-755675",
"created_at": "2022-09-04T14:45:07.441461Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n4.397224 2.538793 -0.002140\n0.001138 3.379051 4.855677\n2.925731 -5.067624 0.000021\nLi Al Cr O\n4 1 3 8\ndirect\n0.000166 0.999717 0.999968 Li\n0.999834 0.000301 0.500263 Li\n0.498933 0.000667 0.250001 Li\n0.501028 0.999328 0.749309 Li\n0.000000 0.500019 0.500732 Al\n0.500012 0.499970 0.250739 Cr\n0.000004 0.500039 0.001929 Cr\n0.499985 0.500034 0.746348 Cr\n0.754656 0.278438 0.388406 O\n0.245366 0.721527 0.609942 O\n0.258922 0.727657 0.112633 O\n0.741124 0.272336 0.884941 O\n0.234242 0.280382 0.631957 O\n0.234844 0.278567 0.149923 O\n0.765742 0.719600 0.851565 O\n0.765140 0.721417 0.371343 O\n",
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],
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"formula_full": "Li4 Al1 Cr3 O8",
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}
]
}