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{
"id": "mp-504524",
"created_at": "2022-09-04T14:39:22.615882Z",
"structure_string": "Cs4 Mn4 F16\n1.0\n8.081899 0.000000 0.000000\n0.000000 8.081899 0.000000\n0.000000 0.000000 6.447187\nCs Mn F\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.443523 Cs\n0.500000 0.000000 0.556477 Cs\n0.750000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.250000 0.250000 0.000000 Mn\n0.250000 0.750000 0.000000 Mn\n0.747593 0.500000 0.049030 F\n0.000000 0.752407 0.049030 F\n0.000000 0.247593 0.049030 F\n0.252407 0.500000 0.049030 F\n0.752407 0.000000 0.950970 F\n0.247593 0.000000 0.950970 F\n0.500000 0.747593 0.950970 F\n0.500000 0.252407 0.950970 F\n0.722045 0.222045 0.282831 F\n0.722045 0.777955 0.282831 F\n0.277955 0.222045 0.282831 F\n0.277955 0.777955 0.282831 F\n0.777955 0.722045 0.717169 F\n0.222045 0.277955 0.717169 F\n0.222045 0.722045 0.717169 F\n0.777955 0.277955 0.717169 F\n",
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"formula_full": "Cs4 Mn4 F16",
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{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 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O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
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"elements": [
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],
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"density": 6.50497859955559,
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"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
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"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
"id": "mp-1247914",
"created_at": "2022-09-04T14:39:16.594126Z",
"structure_string": "Al12 O18\n1.0\n3.089485 0.000000 0.000000\n0.000000 7.375550 0.015676\n0.000000 0.040858 15.215919\nAl O\n12 18\ndirect\n0.000000 0.003758 0.993334 Al\n0.000000 0.998198 0.502962 Al\n0.500000 0.236604 0.091457 Al\n0.500000 0.149438 0.639080 Al\n0.500000 0.174408 0.330137 Al\n0.500000 0.205180 0.824715 Al\n0.500000 0.813277 0.178726 Al\n0.500000 0.766697 0.673408 Al\n0.500000 0.823868 0.864009 Al\n0.500000 0.791399 0.370012 Al\n0.000000 0.488283 0.241778 Al\n0.000000 0.485696 0.751152 Al\n0.000000 0.241587 0.037069 O\n0.000000 0.697568 0.163140 O\n0.000000 0.187752 0.586283 O\n0.500000 0.955906 0.275202 O\n0.500000 0.985645 0.753519 O\n0.500000 0.079205 0.437936 O\n0.500000 0.057409 0.920928 O\n0.500000 0.369759 0.183548 O\n0.500000 0.975352 0.082791 O\n0.500000 0.338794 0.714695 O\n0.500000 0.603828 0.296415 O\n0.500000 0.636612 0.789744 O\n0.500000 0.917502 0.581187 O\n0.000000 0.288567 0.318486 O\n0.000000 0.792260 0.428779 O\n0.000000 0.319018 0.843775 O\n0.000000 0.649466 0.658381 O\n0.000000 0.793665 0.924251 O\n",
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"density": 2.9299445629785867,
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"formula_full": "Al12 O18",
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"spacegroup": 6
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{
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"structure_string": "Sr2 H1 N1\n1.0\n6.440039 -1.912926 0.000000\n6.440039 1.912926 0.000000\n5.871831 0.000000 3.264199\nSr H N\n2 1 1\ndirect\n0.761433 0.761433 0.761433 Sr\n0.238567 0.238567 0.238567 Sr\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 N\n",
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"updated_at": "2021-11-28T01:34:33.701000Z",
"spacegroup": 166
},
{
"id": "mp-778265",
"created_at": "2022-09-04T14:39:16.602763Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.243389 0.000000 0.000000\n-2.602254 5.667478 0.000000\n-0.203770 -2.807134 8.603290\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.512446 0.327646 0.883434 Li\n0.013857 0.329175 0.381972 Li\n0.986045 0.671778 0.617477 Li\n0.485340 0.670359 0.118500 Li\n0.550068 0.765802 0.802717 Mn\n0.949681 0.234325 0.696901 Mn\n0.050901 0.769821 0.302728 Mn\n0.457195 0.234995 0.198492 Fe\n0.039238 0.739592 0.965555 B\n0.463044 0.263641 0.533480 B\n0.537536 0.736548 0.464268 B\n0.959806 0.259480 0.035663 B\n0.761513 0.702522 0.975126 O\n0.123585 0.676030 0.821513 O\n0.769275 0.174479 0.898227 O\n0.375605 0.322905 0.677123 O\n0.739146 0.297087 0.524648 O\n0.270739 0.177958 0.396078 O\n0.732153 0.825712 0.600910 O\n0.260844 0.702389 0.473809 O\n0.623526 0.674707 0.320871 O\n0.234498 0.829453 0.101832 O\n0.867039 0.318234 0.178222 O\n0.236923 0.295362 0.030457 O\n",
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],
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"density": 3.141396291324015,
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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"energy": -188.76714041,
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{
"id": "mp-1195438",
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"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 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{
"id": "mp-1033200",
"created_at": "2022-09-04T14:39:17.491466Z",
"structure_string": "Mg6 Bi1 B1 O8\n1.0\n8.949509 0.000000 0.000000\n0.000000 4.449775 0.000000\n0.000000 0.000000 4.449775\nMg Bi B O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265274 0.000000 0.500000 Mg\n0.734726 0.000000 0.500000 Mg\n0.265274 0.500000 0.000000 Mg\n0.734726 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 B\n0.271484 0.000000 0.000000 O\n0.728516 0.000000 0.000000 O\n0.268852 0.500000 0.500000 O\n0.731148 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Mg-O",
"density": 4.6255517188530275,
"density_atomic": 0.09029104305882492,
"volume": 177.2047310337964,
"volume_molar": 6.669698960146639,
"formula_full": "Mg6 Bi1 B1 O8",
"formula_reduced": "Mg6BiBO8",
"formula_anonymous": "ABC6D8",
"energy": -94.68975215,
"energy_per_atom": -5.918109509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.19375215,
"band_gap": 1.0982000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.370000Z",
"spacegroup": 123
},
{
"id": "mp-1176667",
"created_at": "2022-09-04T14:39:14.938298Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.308930 0.000000 0.000000\n0.321805 6.128703 0.000000\n0.698560 2.412971 15.331796\nLi Mn B O\n4 8 8 24\ndirect\n0.410441 0.142256 0.599256 Li\n0.906182 0.641875 0.849109 Li\n0.909001 0.638554 0.349679 Li\n0.096544 0.367453 0.148183 Li\n0.093521 0.072498 0.840339 Mn\n0.410451 0.433595 0.908991 Mn\n0.409900 0.433129 0.410001 Mn\n0.910807 0.936615 0.659527 Mn\n0.088438 0.071453 0.339853 Mn\n0.591455 0.575536 0.590242 Mn\n0.585463 0.572855 0.086364 Mn\n0.907860 0.936355 0.157457 Mn\n0.580161 0.235612 0.753008 B\n0.423565 0.758732 0.748034 B\n0.926243 0.275804 0.996401 B\n0.923626 0.256812 0.498215 B\n0.077645 0.735105 0.503077 B\n0.073056 0.728263 0.001726 B\n0.576666 0.253974 0.251747 B\n0.421678 0.748520 0.248109 B\n0.322234 0.646477 0.990109 O\n0.472254 0.199821 0.838742 O\n0.940702 0.837419 0.935554 O\n0.046614 0.344656 0.914174 O\n0.165258 0.802120 0.759277 O\n0.825828 0.142933 0.742269 O\n0.068496 0.144568 0.563483 O\n0.567539 0.643789 0.812559 O\n0.043081 0.341568 0.417559 O\n0.542585 0.846908 0.667633 O\n0.665848 0.300067 0.509153 O\n0.564512 0.644439 0.316520 O\n0.447231 0.335485 0.684702 O\n0.322153 0.640126 0.492868 O\n0.466256 0.200739 0.336620 O\n0.967511 0.703491 0.588440 O\n0.430991 0.356890 0.186413 O\n0.944981 0.834278 0.434405 O\n0.164756 0.801941 0.259651 O\n0.831704 0.188020 0.236955 O\n0.963746 0.671585 0.087019 O\n0.058227 0.165766 0.064217 O\n0.548264 0.809768 0.167496 O\n0.674316 0.344902 0.004974 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.121503598460332,
"density_atomic": 0.08820314477640717,
"volume": 498.84842668069183,
"volume_molar": 6.827580553126513,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.81765864,
"energy_per_atom": -8.17767406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.98565864,
"band_gap": 0.1311,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.098000Z",
"spacegroup": 1
}
]
}