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{
"count": 146323,
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{
"id": "mp-680345",
"created_at": "2022-09-04T14:43:35.890540Z",
"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
"energy_per_atom": -7.776444155750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.57506492,
"band_gap": 0.3636999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
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{
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C\n0.272567 0.787277 0.611339 C\n0.328817 0.287277 0.111339 C\n0.727433 0.212723 0.388661 C\n0.656756 0.813585 0.998907 C\n0.469248 0.686415 0.501093 C\n0.343244 0.186415 0.001093 C\n0.530752 0.313585 0.498907 C\n0.593893 0.664084 0.049201 C\n0.307177 0.835916 0.450799 C\n0.406107 0.335916 0.950799 C\n0.692823 0.164084 0.549201 C\n0.467549 0.829475 0.982843 C\n0.279867 0.670525 0.517157 C\n0.532451 0.170525 0.017157 C\n0.720133 0.329475 0.482843 C\n0.050041 0.082346 0.602012 Br\n0.734399 0.417654 0.897988 Br\n0.949959 0.917654 0.397988 Br\n0.265601 0.582346 0.102012 Br\n0.337439 0.080047 0.602171 Br\n0.019656 0.419953 0.897829 Br\n0.662561 0.919953 0.397829 Br\n0.980344 0.580047 0.102171 Br\n0.158418 0.960591 0.794632 Br\n0.913641 0.539409 0.705368 Br\n0.841582 0.039409 0.205368 Br\n0.086359 0.460591 0.294632 Br\n0.861549 0.129056 0.940488 Br\n0.931093 0.370944 0.559512 Br\n0.138451 0.870944 0.059512 Br\n0.068907 0.629056 0.440488 Br\n0.143471 0.129890 0.940072 Br\n0.213432 0.370110 0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Ta",
"density": 3.6572386883212014,
"density_atomic": 0.06632451183985952,
"volume": 2412.3811176525487,
"volume_molar": 9.079811660793606,
"formula_full": "Ta12 H80 C16 Br32 N4 O16",
"formula_reduced": "Ta3H20C4Br8NO4",
"formula_anonymous": "AB3C4D4E8F20",
"energy": -858.68431337,
"energy_per_atom": -5.3667769585625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.16031337,
"band_gap": 1.4781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2523338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.414000Z",
"spacegroup": 15
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 O\n0.603895 0.479760 0.602986 O\n0.602726 0.979629 0.102702 O\n0.603731 0.979661 0.602799 O\n0.008301 0.377261 0.287107 O\n0.009968 0.374857 0.788925 O\n0.008302 0.872739 0.287107 O\n0.009969 0.875143 0.788925 O\n0.510032 0.375251 0.289704 O\n0.509594 0.374828 0.789439 O\n0.510032 0.874749 0.289704 O\n0.509594 0.875172 0.789439 O\n0.490044 0.125000 0.211064 O\n0.490345 0.125000 0.710163 O\n0.490275 0.625000 0.210790 O\n0.490237 0.625000 0.710778 O\n0.991994 0.125000 0.213135 O\n0.989420 0.125000 0.710017 O\n0.990215 0.625000 0.210528 O\n0.990317 0.625000 0.710747 O\n0.241004 0.125000 0.036819 O\n0.240396 0.125000 0.539412 O\n0.240353 0.625000 0.039482 O\n0.240253 0.625000 0.539285 O\n0.740526 0.125000 0.039528 O\n0.739465 0.125000 0.540299 O\n0.740165 0.625000 0.039174 O\n0.740319 0.625000 0.539175 O\n0.259568 0.374815 0.460671 O\n0.258938 0.377289 0.962980 O\n0.259569 0.875185 0.460672 O\n0.258939 0.872711 0.962981 O\n0.759953 0.374866 0.460872 O\n0.759440 0.375212 0.960507 O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
"energy_per_atom": -7.7936701318749995,
"energy_above_hull": null,
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"energy_uncorrected": -1134.3312211,
"band_gap": 0.4087999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
"id": "mp-27650",
"created_at": "2022-09-04T14:47:28.898680Z",
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"elements": [
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],
"chemical_system": "B-H-Rb",
"density": 1.5205428277705215,
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"volume": 1770.457270399836,
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"formula_full": "Rb8 B80 H72",
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"updated_at": "2021-11-28T01:38:15.233000Z",
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},
{
"id": "mp-849954",
"created_at": "2022-09-04T14:40:23.790061Z",
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Li\n0.710132 0.796378 0.524888 Li\n0.703780 0.027809 0.359608 Li\n0.696184 0.457452 0.153860 Li\n0.700927 0.046556 0.162816 Li\n0.710132 0.203622 0.024888 Li\n0.890458 0.793839 0.940369 Li\n0.895531 0.012072 0.798602 Li\n0.916322 0.266884 0.667965 Li\n0.905332 0.518099 0.550441 Li\n0.890458 0.206161 0.440369 Li\n0.895531 0.987928 0.298602 Li\n0.916322 0.733116 0.167965 Li\n0.905332 0.481901 0.050441 Li\n0.100938 0.536909 0.699150 Cr\n0.100938 0.463091 0.199150 Cr\n0.298265 0.519971 0.598250 Cr\n0.298265 0.480029 0.098250 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.701735 0.519971 0.901750 Cr\n0.701735 0.480029 0.401750 Cr\n0.899062 0.536909 0.800850 Cr\n0.899062 0.463091 0.300850 Cr\n0.100128 0.801552 0.833804 P\n0.098455 0.241832 0.568392 P\n0.100128 0.198448 0.333804 P\n0.098455 0.758168 0.068392 P\n0.291584 0.256343 0.953356 P\n0.306086 0.277703 0.740900 P\n0.291584 0.743657 0.453356 P\n0.306086 0.722297 0.240900 P\n0.504160 0.796011 0.873517 P\n0.495840 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0.258911 O\n0.192602 0.362783 0.140434 O\n0.326448 0.055816 0.940261 O\n0.188044 0.635283 0.039832 O\n0.273274 0.728791 0.531156 O\n0.328430 0.311458 0.664985 O\n0.265153 0.924580 0.243114 O\n0.384575 0.392554 0.936765 O\n0.326448 0.944184 0.440261 O\n0.403730 0.328444 0.793303 O\n0.273274 0.271209 0.031156 O\n0.402935 0.766303 0.821151 O\n0.328430 0.688542 0.164985 O\n0.410229 0.664572 0.653868 O\n0.398942 0.399510 0.551830 O\n0.384575 0.607446 0.436765 O\n0.481919 0.739803 0.948543 O\n0.403730 0.671556 0.293303 O\n0.402935 0.233697 0.321151 O\n0.450904 0.994844 0.618738 O\n0.410229 0.335428 0.153868 O\n0.398942 0.600490 0.051830 O\n0.549096 0.994844 0.881262 O\n0.481919 0.260197 0.448543 O\n0.518081 0.739803 0.551457 O\n0.450904 0.005156 0.118738 O\n0.601058 0.399510 0.948170 O\n0.589771 0.664572 0.846132 O\n0.549096 0.005156 0.381262 O\n0.597065 0.766303 0.678849 O\n0.596270 0.328444 0.706697 O\n0.518081 0.260197 0.051457 O\n0.615425 0.392554 0.563235 O\n0.601058 0.600490 0.448170 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O\n0.983240 0.334339 0.139132 O\n",
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],
"chemical_system": "Cr-Li-O-P",
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"formula_full": "Li40 Cr10 P20 O90",
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},
{
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Pd\n0.476589 0.726827 0.058536 Pd\n0.524274 0.273300 0.066582 Pd\n-0.000049 0.500709 0.187589 Pd\n0.999913 0.999837 0.187341 Pd\n-0.000276 0.498872 0.062257 Pd\n0.116844 0.723998 0.983204 F\n0.116314 0.138948 0.982183 F\n0.173202 0.721840 0.928632 F\n0.223575 0.245855 0.938944 F\n0.121899 0.143987 0.858788 F\n0.119118 0.727885 0.858972 F\n0.545254 0.898199 0.972982 F\n0.176348 0.712956 0.803434 F\n0.393687 0.574006 0.894232 F\n0.228707 0.253391 0.813594 F\n0.609096 0.425693 0.981170 F\n0.455183 0.104471 0.902356 F\n0.122802 0.145525 0.733877 F\n0.120534 0.727542 0.733765 F\n0.548512 0.894343 0.848082 F\n0.176217 0.712443 0.678282 F\n0.394338 0.573044 0.769131 F\n0.228732 0.252412 0.688379 F\n0.777140 0.754866 0.936247 F\n0.608517 0.430596 0.856276 F\n0.828142 0.279158 0.946622 F\n0.450354 0.105249 0.777245 F\n0.122924 0.145851 0.608958 F\n0.120645 0.727912 0.608829 F\n0.881868 0.276513 0.891665 F\n0.882558 0.861998 0.893108 F\n0.549773 0.894885 0.722826 F\n0.175419 0.711647 0.553120 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F\n0.880571 0.855129 0.016655 F\n0.886092 0.279957 0.017939 F\n",
"nsites": 160,
"nelements": 3,
"elements": [
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"Pd",
"F"
],
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"density": 4.0571146375871,
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"volume": 2373.107622929201,
"volume_molar": 8.931992589942908,
"formula_full": "Na34 Pd30 F96",
"formula_reduced": "Na17Pd15F48",
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"energy": -725.7551649699999,
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"updated_at": "2021-11-28T01:37:33.300000Z",
"spacegroup": 1
},
{
"id": "mp-680395",
"created_at": "2022-09-04T14:40:43.476187Z",
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0.995592 0.184796 Li\n0.220189 0.457214 0.194248 Li\n0.663233 0.753766 0.925717 Li\n0.380654 0.419216 0.981543 Li\n0.779811 0.042786 0.694248 Li\n0.336767 0.246234 0.074283 Li\n0.720189 0.042786 0.194248 Li\n0.700512 0.834949 0.151726 Li\n0.380654 0.919216 0.518457 Li\n0.880654 0.580784 0.518457 Li\n0.986861 0.753323 0.148735 Li\n0.619346 0.580784 0.018457 Li\n0.163233 0.246234 0.574283 Li\n0.619346 0.080784 0.481543 Li\n0.336767 0.746234 0.425717 Li\n0.720189 0.542786 0.305752 Li\n0.700512 0.334949 0.348274 Li\n0.119346 0.919216 0.018457 Li\n0.836767 0.753766 0.425717 Li\n0.486861 0.746677 0.148735 Li\n0.836767 0.253766 0.074283 Li\n0.155377 0.852006 0.210326 As\n0.025693 0.387280 0.131417 As\n0.525693 0.612720 0.368583 As\n0.640667 0.371142 0.776426 As\n0.885872 0.244014 0.699916 As\n0.908993 0.843881 0.962127 As\n0.987080 0.014002 0.789010 As\n0.974307 0.112720 0.631417 As\n0.348753 0.531828 0.510727 As\n0.084376 0.235461 0.693563 As\n0.584376 0.264539 0.693563 As\n0.859333 0.871142 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"updated_at": "2021-11-28T01:35:11.318000Z",
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}
]
}