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{
"id": "mp-864915",
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"structure_string": "Hf2 Br6\n1.0\n5.187590 -8.985170 0.000000\n5.187590 8.985170 0.000000\n0.000000 0.000000 3.417830\nHf Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.218440 0.436879 0.250000 Br\n0.563121 0.781560 0.250000 Br\n0.218440 0.781560 0.250000 Br\n0.781560 0.563121 0.750000 Br\n0.436879 0.218440 0.750000 Br\n0.781560 0.218440 0.750000 Br\n",
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{
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{
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"structure_string": "Sr1 Ca1 Tb1 Ti1 O6\n1.0\n0.000000 -4.157142 -4.157142\n4.157142 -0.000000 -4.157142\n4.157142 -4.157142 0.000000\nSr Ca Tb Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Ti\n0.734507 0.265493 0.265493 O\n0.265493 0.734507 0.734507 O\n0.734507 0.265493 0.734507 O\n0.265493 0.734507 0.265493 O\n0.734507 0.734507 0.265493 O\n0.265493 0.265493 0.734507 O\n",
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"formula_full": "Sr1 Ca1 Tb1 Ti1 O6",
"formula_reduced": "SrCaTbTiO6",
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"spacegroup": 216
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{
"id": "mp-698687",
"created_at": "2022-09-04T14:39:10.201640Z",
"structure_string": "K4 Mn2 H16 S4 O23\n1.0\n7.950876 0.000000 0.000000\n1.295983 8.000330 0.000000\n0.578942 0.549001 9.724105\nK Mn H S O\n4 2 16 4 23\ndirect\n0.392515 0.909023 0.749639 K\n0.909901 0.419752 0.727145 K\n0.088396 0.591981 0.256139 K\n0.581713 0.100390 0.228492 K\n0.996987 0.001568 0.992695 Mn\n0.505872 0.504521 0.500532 Mn\n0.971556 0.905993 0.699244 H\n0.921137 0.922088 0.284224 H\n0.337588 0.829017 0.380490 H\n0.440101 0.736886 0.258965 H\n0.344680 0.766669 0.032587 H\n0.228772 0.654106 0.965600 H\n0.167225 0.664310 0.621277 H\n0.265538 0.558391 0.739619 H\n0.731441 0.435971 0.257771 H\n0.826395 0.335318 0.378659 H\n0.774717 0.348069 0.028825 H\n0.657987 0.239708 0.957494 H\n0.557237 0.255981 0.742795 H\n0.661028 0.182085 0.613034 H\n0.064631 0.070013 0.706890 H\n0.058897 0.043890 0.300387 H\n0.739870 0.767248 0.610527 S\n0.732563 0.738670 0.114334 S\n0.261611 0.262228 0.888438 S\n0.243568 0.245413 0.393802 S\n0.996257 0.996070 0.760220 O\n0.828478 0.831248 0.007847 O\n0.771388 0.784788 0.253440 O\n0.937923 0.756664 0.602025 O\n0.544852 0.788148 0.097885 O\n0.688820 0.717861 0.757607 O\n0.228962 0.766218 0.999418 O\n0.710789 0.617419 0.527284 O\n0.371813 0.716100 0.345793 O\n0.283807 0.630574 0.655507 O\n0.785311 0.554420 0.103310 O\n0.212743 0.445964 0.904661 O\n0.712537 0.359528 0.339310 O\n0.631173 0.285164 0.661392 O\n0.772208 0.236851 0.994297 O\n0.346435 0.334229 0.479701 O\n0.281633 0.292847 0.247151 O\n0.450625 0.209333 0.900736 O\n0.058525 0.296944 0.431286 O\n0.215650 0.222285 0.750633 O\n0.170141 0.166227 0.996333 O\n0.293434 0.060431 0.421295 O\n0.993773 0.995996 0.234570 O\n",
"nsites": 49,
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"density_atomic": 0.07921794255448011,
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"formula_full": "K4 Mn2 H16 S4 O23",
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"updated_at": "2021-11-28T01:34:27.340000Z",
"spacegroup": 1
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{
"id": "mp-1205920",
"created_at": "2022-09-04T14:39:10.205522Z",
"structure_string": "Er3 Al3 Co1 Ge2\n1.0\n3.446593 -5.969674 0.000000\n3.446593 5.969674 0.000000\n0.000000 0.000000 4.151290\nEr Al Co Ge\n3 3 1 2\ndirect\n0.596465 0.000000 0.000000 Er\n0.000000 0.596465 0.000000 Er\n0.403535 0.403535 0.000000 Er\n0.227086 0.000000 0.500000 Al\n0.000000 0.227086 0.500000 Al\n0.772914 0.772914 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n",
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"formula_full": "Er3 Al3 Co1 Ge2",
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"spacegroup": 189
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{
"id": "mp-1181450",
"created_at": "2022-09-04T14:39:10.205959Z",
"structure_string": "Eu1 Ge2\n1.0\n2.552679 -4.421369 0.000000\n2.552679 4.421369 0.000000\n0.000000 0.000000 5.912819\nEu Ge\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.949171 Ge\n0.333333 0.666667 0.050829 Ge\n",
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{
"id": "mp-763927",
"created_at": "2022-09-04T14:39:10.206234Z",
"structure_string": "V6 O7 F5\n1.0\n4.699204 0.000000 0.000000\n0.093244 5.655402 0.000000\n0.092634 0.527878 7.738932\nV O F\n6 7 5\ndirect\n0.480605 0.848993 0.669037 V\n0.491131 0.493801 0.997165 V\n0.530788 0.169592 0.337839 V\n0.028902 0.326114 0.663459 V\n0.937775 0.663721 0.329112 V\n0.005042 0.004212 0.002609 V\n0.810615 0.375384 0.434985 O\n0.805876 0.697074 0.106418 O\n0.690107 0.201591 0.104722 O\n0.709201 0.858071 0.441484 O\n0.314287 0.131945 0.561440 O\n0.305829 0.792887 0.895895 O\n0.191515 0.295592 0.895760 O\n0.802946 0.037867 0.765797 F\n0.702473 0.537957 0.756430 F\n0.291229 0.471993 0.241077 F\n0.201370 0.958683 0.240654 F\n0.200307 0.634522 0.556115 F\n",
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{
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"structure_string": "Sr2 Ru14 N20\n1.0\n7.398375 0.000000 0.081820\n0.000000 6.943591 0.000000\n-2.728896 0.000000 10.110972\nSr Ru N\n2 14 20\ndirect\n0.853393 0.066297 0.648316 Sr\n0.853393 0.933703 0.148316 Sr\n0.542176 0.926183 0.856761 Ru\n0.542176 0.073817 0.356761 Ru\n0.352873 0.029494 0.041384 Ru\n0.352873 0.970506 0.541384 Ru\n0.146588 0.366613 0.074532 Ru\n0.146588 0.633387 0.574532 Ru\n0.654247 0.400287 0.995299 Ru\n0.654247 0.599713 0.495299 Ru\n0.857471 0.599796 0.782688 Ru\n0.857471 0.400204 0.282688 Ru\n0.288427 0.627670 0.886841 Ru\n0.288427 0.372330 0.386841 Ru\n0.487023 0.361527 0.664450 Ru\n0.487023 0.638473 0.164449 Ru\n0.766624 0.833662 0.820527 N\n0.766624 0.166338 0.320527 N\n0.581457 0.134041 0.991198 N\n0.581457 0.865959 0.491198 N\n0.271587 0.900835 0.872383 N\n0.271587 0.099165 0.372383 N\n0.124177 0.098357 0.076432 N\n0.124177 0.901643 0.576432 N\n0.313625 0.517922 0.724325 N\n0.313625 0.482078 0.224325 N\n0.480160 0.094143 0.702642 N\n0.480160 0.905857 0.202642 N\n0.897744 0.421656 0.107424 N\n0.897744 0.578344 0.607424 N\n0.069822 0.498973 0.910929 N\n0.069822 0.501027 0.410929 N\n0.692138 0.412333 0.819087 N\n0.692138 0.587667 0.319087 N\n0.562768 0.669879 0.994081 N\n0.562768 0.330121 0.494081 N\n",
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{
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"structure_string": "K4 Ag8 Sb4 S12\n1.0\n6.860081 0.000000 0.000000\n-0.092080 9.565202 0.000000\n-0.513104 -0.165848 11.065441\nK Ag Sb S\n4 8 4 12\ndirect\n0.299491 0.572062 0.634043 K\n0.700509 0.427938 0.365957 K\n0.199534 0.423203 0.128031 K\n0.800466 0.576797 0.871969 K\n0.517069 0.735447 0.141627 Ag\n0.482931 0.264553 0.858373 Ag\n0.083504 0.838644 0.047020 Ag\n0.916496 0.161356 0.952980 Ag\n0.024392 0.102822 0.344147 Ag\n0.975608 0.897178 0.655853 Ag\n0.408099 0.158756 0.543814 Ag\n0.591901 0.841244 0.456186 Ag\n0.535909 0.056017 0.148216 Sb\n0.464091 0.943983 0.851784 Sb\n0.049293 0.791943 0.345636 Sb\n0.950707 0.208057 0.654364 Sb\n0.640349 0.086768 0.363000 S\n0.359651 0.913232 0.637000 S\n0.357864 0.660526 0.336775 S\n0.642136 0.339474 0.663225 S\n0.644039 0.288023 0.073607 S\n0.355961 0.711977 0.926393 S\n0.175075 0.084506 0.140116 S\n0.824925 0.915494 0.859884 S\n0.886079 0.688333 0.518621 S\n0.113921 0.311667 0.481379 S\n0.878957 0.667304 0.171471 S\n0.121043 0.332696 0.828529 S\n",
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{
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"structure_string": "Ti2 Ir1 Rh1\n1.0\n0.000000 3.117759 3.117759\n3.117759 0.000000 3.117759\n3.117759 3.117759 0.000000\nTi Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-504335",
"created_at": "2022-09-04T14:39:10.218399Z",
"structure_string": "Cr6 P6 O24\n1.0\n3.685086 -6.382757 0.000000\n3.685086 6.382757 0.000000\n0.000000 0.000000 9.497662\nCr P O\n6 6 24\ndirect\n0.457141 0.064434 0.025774 Cr\n0.607293 0.542859 0.025774 Cr\n0.935566 0.392707 0.025774 Cr\n0.064434 0.457141 0.525774 Cr\n0.542859 0.607293 0.525774 Cr\n0.392707 0.935566 0.525774 Cr\n0.000000 0.000000 0.468037 P\n0.000000 0.000000 0.968037 P\n0.666667 0.333333 0.719947 P\n0.666667 0.333333 0.330584 P\n0.333333 0.666667 0.830584 P\n0.333333 0.666667 0.219947 P\n0.000000 0.000000 0.312741 O\n0.231654 0.118662 0.035548 O\n0.464841 0.139742 0.378778 O\n0.569536 0.106574 0.672004 O\n0.537037 0.430464 0.672004 O\n0.666667 0.333333 0.157271 O\n0.666667 0.333333 0.890225 O\n0.881338 0.112993 0.035548 O\n0.860258 0.325099 0.378778 O\n0.674901 0.535159 0.378778 O\n0.118662 0.231654 0.535548 O\n0.893426 0.462963 0.672004 O\n0.139742 0.464841 0.878778 O\n0.887007 0.768346 0.035548 O\n0.106574 0.569536 0.172004 O\n0.430464 0.537037 0.172004 O\n0.333333 0.666667 0.657271 O\n0.333333 0.666667 0.390225 O\n0.112993 0.881338 0.535548 O\n0.325099 0.860258 0.878778 O\n0.535159 0.674901 0.878778 O\n0.462963 0.893426 0.172004 O\n0.768346 0.887007 0.535548 O\n0.000000 0.000000 0.812741 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.2773203781378832,
"density_atomic": 0.08057491517237987,
"volume": 446.7891765443692,
"volume_molar": 7.47396475331856,
"formula_full": "Cr6 P6 O24",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -294.58897277000005,
"energy_per_atom": -8.18302702138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.10697277,
"band_gap": 0.7435999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0010928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.613000Z",
"spacegroup": 159
},
{
"id": "mp-510421",
"created_at": "2022-09-04T14:39:10.219142Z",
"structure_string": "Cr2 O6\n1.0\n5.052288 0.000703 0.000000\n-2.525504 4.700112 0.000001\n0.000000 0.000002 5.831350\nCr O\n2 6\ndirect\n0.580398 0.177194 0.250000 Cr\n0.403272 0.822761 0.750000 Cr\n0.712904 0.813059 0.750000 O\n0.133601 0.505575 0.750000 O\n0.627792 0.494477 0.250000 O\n0.899620 0.186878 0.250000 O\n0.380206 0.000029 0.000005 O\n0.380206 0.000028 0.499995 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 2.398040168081206,
"density_atomic": 0.05776863459341061,
"volume": 138.48345311094684,
"volume_molar": 10.424585594562274,
"formula_full": "Cr2 O6",
"formula_reduced": "CrO3",
"formula_anonymous": "AB3",
"energy": -61.08351999,
"energy_per_atom": -7.63543999875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.96351999,
"band_gap": 2.2885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.252000Z",
"spacegroup": 40
}
]
}