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{
"id": "mp-862733",
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{
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{
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"formula_full": "Cs2 Co1 Ag1 F6",
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{
"id": "mp-1105994",
"created_at": "2022-09-04T14:39:08.629807Z",
"structure_string": "Th8 Se12\n1.0\n11.405931 0.000000 0.000000\n0.000000 4.076032 0.000000\n0.000000 0.000000 11.356959\nTh Se\n8 12\ndirect\n0.479610 0.250000 0.185091 Th\n0.979610 0.250000 0.314909 Th\n0.520390 0.750000 0.814909 Th\n0.020390 0.750000 0.685091 Th\n0.699364 0.750000 0.486414 Th\n0.199364 0.750000 0.013586 Th\n0.300636 0.250000 0.513586 Th\n0.800636 0.250000 0.986414 Th\n0.551083 0.250000 0.620947 Se\n0.051083 0.250000 0.879053 Se\n0.448917 0.750000 0.379053 Se\n0.948917 0.750000 0.120947 Se\n0.623016 0.750000 0.056556 Se\n0.123016 0.750000 0.443444 Se\n0.376984 0.250000 0.943444 Se\n0.876984 0.250000 0.556556 Se\n0.720299 0.250000 0.293129 Se\n0.220299 0.250000 0.206871 Se\n0.279701 0.750000 0.706871 Se\n0.779701 0.750000 0.793129 Se\n",
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"formula_full": "Th8 Se12",
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"spacegroup": 62
},
{
"id": "mp-19326",
"created_at": "2022-09-04T14:39:08.631344Z",
"structure_string": "Mn4 O8\n1.0\n2.916331 0.000000 0.000000\n-0.000001 4.580966 0.000145\n0.000002 0.000300 9.434393\nMn O\n4 8\ndirect\n0.250000 0.021265 0.865014 Mn\n0.749999 0.978741 0.134992 Mn\n0.750000 0.521310 0.634968 Mn\n0.250001 0.478689 0.365024 Mn\n0.250000 0.712447 0.536930 O\n0.750000 0.212323 0.963052 O\n0.250000 0.787678 0.036953 O\n0.750000 0.287551 0.463066 O\n0.250000 0.191322 0.216310 O\n0.250000 0.308540 0.716248 O\n0.750000 0.691458 0.283752 O\n0.750000 0.808677 0.783692 O\n",
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"density": 4.581472862341572,
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"formula_full": "Mn4 O8",
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"updated_at": "2021-11-28T01:34:38.419000Z",
"spacegroup": 62
},
{
"id": "mp-1184633",
"created_at": "2022-09-04T14:39:08.632537Z",
"structure_string": "Hf3 Sn1\n1.0\n-2.162405 2.162405 4.717491\n2.162405 -2.162405 4.717491\n2.162405 2.162405 -4.717491\nHf Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
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"volume": 88.23586456071793,
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"formula_full": "Hf3 Sn1",
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"spacegroup": 139
},
{
"id": "mp-1111264",
"created_at": "2022-09-04T14:39:08.640582Z",
"structure_string": "K2 Tl1 Ni1 F6\n1.0\n6.215026 0.000000 0.000000\n3.107513 5.382371 0.000000\n3.107513 1.794124 5.074548\nK Tl Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n0.222157 0.777843 0.222157 F\n0.777843 0.777843 0.222157 F\n0.777843 0.222157 0.777843 F\n0.777843 0.222157 0.222157 F\n0.222157 0.777843 0.777843 F\n0.222157 0.222157 0.777843 F\n",
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{
"id": "mp-695285",
"created_at": "2022-09-04T14:39:08.641430Z",
"structure_string": "Sr2 Al2 Si10 N14 O4\n1.0\n7.110044 0.000000 0.000000\n0.000000 6.602517 0.000000\n0.000000 5.296278 8.125909\nSr Al Si N O\n2 2 10 14 4\ndirect\n0.304847 0.102828 0.048066 Sr\n0.695153 0.102828 0.548066 Sr\n0.509357 0.541876 0.687302 Al\n0.490643 0.541876 0.187302 Al\n0.853764 0.667934 0.533673 Si\n0.456410 0.965894 0.370204 Si\n0.146236 0.667934 0.033673 Si\n0.543590 0.965894 0.870204 Si\n0.940883 0.027601 0.924761 Si\n0.807617 0.539546 0.274379 Si\n0.143804 0.364847 0.445570 Si\n0.059117 0.027601 0.424761 Si\n0.192383 0.539546 0.774379 Si\n0.856196 0.364847 0.945570 Si\n0.400443 0.883631 0.569035 N\n0.599557 0.883631 0.069035 N\n0.801994 0.831653 0.106688 N\n0.239610 0.560681 0.237070 N\n0.072545 0.495920 0.950889 N\n0.198006 0.831653 0.606688 N\n0.760390 0.560681 0.737070 N\n0.749889 0.290504 0.142030 N\n0.551313 0.234959 0.200638 N\n0.927455 0.495920 0.450889 N\n0.250111 0.290504 0.642030 N\n0.448687 0.234959 0.700638 N\n0.112771 0.286164 0.758952 N\n0.887229 0.286164 0.258952 N\n0.622549 0.740218 0.444300 O\n0.377451 0.740218 0.944300 O\n0.770761 0.996844 0.806442 O\n0.229239 0.996844 0.306442 O\n",
"nsites": 32,
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],
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"formula_full": "Sr2 Al2 Si10 N14 O4",
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{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
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"density": 2.851821025225765,
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"volume": 1069.0462655286228,
"volume_molar": 8.047433862457128,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
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{
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"structure_string": "Mn1 Zn1\n1.0\n1.320746 -2.287599 0.000000\n1.320746 2.287599 0.000000\n0.000000 0.000000 4.400949\nMn Zn\n1 1\ndirect\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.000000 Zn\n",
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{
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"structure_string": "Mg4 V2 O8\n1.0\n5.212039 0.055802 2.963705\n1.789354 4.896168 2.964751\n-0.000590 0.000862 5.928430\nMg V O\n4 2 8\ndirect\n0.499994 0.999965 0.499974 Mg\n0.999966 0.499993 0.500074 Mg\n0.500065 0.499965 0.999967 Mg\n0.499965 0.500063 0.500009 Mg\n0.125030 0.125012 0.124971 V\n0.875023 0.875058 0.874932 V\n0.744844 0.744687 0.756065 O\n0.255365 0.255135 0.745585 O\n0.243921 0.745567 0.255145 O\n0.745567 0.243919 0.255376 O\n0.756066 0.254373 0.744860 O\n0.254376 0.756064 0.744703 O\n0.255134 0.255361 0.243921 O\n0.744685 0.744839 0.254419 O\n",
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"density_atomic": 0.09290258778355591,
"volume": 150.69547936185745,
"volume_molar": 6.4822099186627185,
"formula_full": "Mg4 V2 O8",
"formula_reduced": "Mg2VO4",
"formula_anonymous": "AB2C4",
"energy": -103.32644784,
"energy_per_atom": -7.38046056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.43044784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9900764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.031000Z",
"spacegroup": 227
},
{
"id": "mp-762351",
"created_at": "2022-09-04T14:39:08.661171Z",
"structure_string": "Li4 Ti7 O16\n1.0\n2.968164 5.040652 0.000000\n-2.968164 5.040652 0.000000\n0.000000 0.005332 9.701091\nLi Ti O\n4 7 16\ndirect\n0.089746 0.089746 0.961053 Li\n0.107614 0.107614 0.643906 Li\n0.095078 0.588766 0.543550 Li\n0.588766 0.095078 0.543550 Li\n0.375019 0.889960 0.367094 Ti\n0.097818 0.610753 0.857365 Ti\n0.610753 0.097818 0.857365 Ti\n0.867652 0.867652 0.145241 Ti\n0.404243 0.404243 0.132947 Ti\n0.605374 0.605374 0.641772 Ti\n0.889960 0.375019 0.367094 Ti\n0.291258 0.763367 0.529776 O\n0.034236 0.034236 0.278773 O\n0.497214 0.960531 0.718505 O\n0.231690 0.231690 0.454832 O\n0.277737 0.277737 0.963861 O\n0.770065 0.770065 0.969367 O\n0.043265 0.533745 0.225763 O\n0.533745 0.043265 0.225763 O\n0.462797 0.462797 0.773022 O\n0.966645 0.966645 0.795546 O\n0.217580 0.730404 0.039402 O\n0.730404 0.217580 0.039402 O\n0.763367 0.291258 0.529776 O\n0.543230 0.543230 0.271228 O\n0.960531 0.497214 0.718505 O\n0.732157 0.732157 0.464413 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.539897135897869,
"density_atomic": 0.09301191399080076,
"volume": 290.28539293009715,
"volume_molar": 6.474590728877606,
"formula_full": "Li4 Ti7 O16",
"formula_reduced": "Li4Ti7O16",
"formula_anonymous": "A4B7C16",
"energy": -229.53427742,
"energy_per_atom": -8.501269534074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.54227742,
"band_gap": 2.0841000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.304000Z",
"spacegroup": 8
}
]
}