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{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 Ba\n0.547841 0.971343 0.677450 Ba\n0.274710 0.677450 0.528657 Ba\n0.980817 0.822550 0.971343 Ba\n0.303367 0.471343 0.177450 Ba\n0.452159 0.028657 0.322550 Ba\n0.214050 0.337176 0.469432 Ba\n0.520658 0.162824 0.030568 Ba\n0.183482 0.530568 0.837176 Ba\n0.051226 0.969432 0.662824 Ba\n0.785950 0.662824 0.530568 Ba\n0.479342 0.837176 0.969432 Ba\n0.816518 0.469432 0.162824 Ba\n0.948774 0.030568 0.337176 Ba\n0.780435 0.250000 0.250000 Cr\n0.530435 0.750000 0.750000 Cr\n0.219565 0.750000 0.750000 Cr\n0.469565 0.250000 0.250000 Cr\n0.006742 0.250000 0.250000 Cr\n0.756742 0.750000 0.750000 Cr\n0.993258 0.750000 0.750000 Cr\n0.243258 0.250000 0.250000 Cr\n0.405704 0.387272 0.575171 Cr\n0.868146 0.112728 0.924829 Cr\n0.480875 0.424829 0.887272 Cr\n0.292975 0.075171 0.612728 Cr\n0.594296 0.612728 0.424829 Cr\n0.131854 0.887272 0.075171 Cr\n0.519125 0.575171 0.112728 Cr\n0.707025 0.924829 0.387272 Cr\n0.853503 0.417978 0.602175 Cr\n0.373657 0.082022 0.897825 Cr\n0.955679 0.397825 0.917978 Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 F\n0.143433 0.791223 0.667548 F\n0.102204 0.708777 0.832452 F\n0.310981 0.332452 0.291223 F\n0.434656 0.167548 0.208777 F\n0.930105 0.317885 0.367412 F\n0.115402 0.182115 0.132588 F\n0.797517 0.632588 0.817885 F\n0.747990 0.867412 0.682115 F\n0.069895 0.682115 0.632588 F\n0.884598 0.817885 0.867412 F\n0.202483 0.367412 0.182115 F\n0.252010 0.132588 0.317885 F\n0.006264 0.369637 0.188594 F\n0.064495 0.130363 0.311406 F\n0.694859 0.811406 0.869637 F\n0.875901 0.688594 0.630363 F\n0.993736 0.630363 0.811406 F\n0.935505 0.869637 0.688594 F\n0.305141 0.188594 0.130363 F\n0.124099 0.311406 0.369637 F\n0.375062 0.499247 0.508000 F\n0.882309 0.000753 0.992000 F\n0.383062 0.492000 0.999247 F\n0.374309 0.008000 0.500753 F\n0.624938 0.500753 0.492000 F\n0.117691 0.999247 0.008000 F\n0.616938 0.508000 0.000753 F\n0.625691 0.992000 0.499247 F\n0.442682 0.267307 0.633079 F\n0.843068 0.232693 0.866921 F\n0.575761 0.366921 0.767307 F\n0.209988 0.133079 0.732693 F\n0.557318 0.732693 0.366921 F\n0.156932 0.767307 0.133079 F\n0.424239 0.633079 0.232693 F\n0.790012 0.866921 0.267307 F\n0.267233 0.434004 0.679170 F\n0.880407 0.065996 0.820830 F\n0.446403 0.320830 0.934004 F\n0.201238 0.179170 0.565996 F\n0.732767 0.565996 0.320830 F\n0.119593 0.934004 0.179170 F\n0.553597 0.679170 0.065996 F\n0.798762 0.820830 0.434004 F\n0.542484 0.337032 0.469067 F\n0.848583 0.162968 0.030933 F\n0.511551 0.530933 0.837032 F\n0.379516 0.969067 0.662968 F\n0.457516 0.662968 0.530933 F\n0.151417 0.837032 0.969067 F\n0.488449 0.469067 0.162968 F\n0.620484 0.030933 0.337032 F\n0.345516 0.340477 0.527104 F\n0.713097 0.159523 0.972896 F\n0.372620 0.472896 0.840477 F\n0.185993 0.027104 0.659523 F\n0.654484 0.659523 0.472896 F\n0.286903 0.840477 0.027104 F\n0.627380 0.527104 0.159523 F\n0.814007 0.972896 0.340477 F\n0.481009 0.407212 0.629139 F\n0.017361 0.092788 0.870861 F\n0.610148 0.370861 0.907212 F\n0.388221 0.129139 0.592788 F\n0.518991 0.592788 0.370861 F\n0.982639 0.907212 0.129139 F\n0.389852 0.629139 0.092788 F\n0.611779 0.870861 0.407212 F\n0.878782 0.480515 0.486553 F\n0.345850 0.019485 0.013447 F\n0.865335 0.513447 0.980515 F\n0.859297 0.986553 0.519485 F\n0.121218 0.519485 0.513447 F\n0.654150 0.980515 0.986553 F\n0.134665 0.486553 0.019485 F\n0.140704 0.013447 0.480515 F\n0.825340 0.362563 0.723287 F\n0.411189 0.137437 0.776713 F\n0.048626 0.276714 0.862563 F\n0.687902 0.223286 0.637437 F\n0.174660 0.637437 0.276714 F\n0.588811 0.862563 0.223286 F\n0.951374 0.723287 0.137437 F\n0.312098 0.776713 0.362563 F\n0.704256 0.500558 0.649833 F\n0.354647 0.999442 0.850167 F\n0.854089 0.350167 0.000558 F\n0.704814 0.149833 0.499442 F\n0.295744 0.499442 0.350167 F\n0.645353 0.000558 0.149833 F\n0.145911 0.649833 0.999442 F\n0.295186 0.850167 0.500558 F\n0.004612 0.331600 0.563133 F\n0.399345 0.168400 0.936867 F\n0.067745 0.436867 0.831600 F\n0.836212 0.063133 0.668400 F\n0.995388 0.668400 0.436867 F\n0.600655 0.831600 0.063133 F\n0.932255 0.563133 0.168400 F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 4.581003265354258,
"density_atomic": 0.060550135426642095,
"volume": 3435.1698560938294,
"volume_molar": 9.945709811493261,
"formula_full": "Ba40 Cr24 F144",
"formula_reduced": "Ba5Cr3F18",
"formula_anonymous": "A3B5C18",
"energy": -1351.90093061,
"energy_per_atom": -6.499523704855769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1237.39693061,
"band_gap": 1.4566,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.562000Z",
"spacegroup": 88
},
{
"id": "mp-637224",
"created_at": "2022-09-04T14:45:21.294424Z",
"structure_string": "Pu16 O24\n1.0\n8.893238 0.005399 -3.134572\n-4.443452 7.709852 -3.138764\n0.009524 0.011402 9.430795\nPu O\n16 24\ndirect\n0.225249 0.750249 0.974663 Pu\n0.974724 0.225302 0.750137 Pu\n0.774729 0.249751 0.025303 Pu\n0.249865 0.025320 0.774805 Pu\n0.723982 0.749716 0.474202 Pu\n0.750160 0.974727 0.225225 Pu\n0.250256 0.525821 0.275947 Pu\n0.749736 0.474156 0.724059 Pu\n0.999978 0.499994 0.499977 Pu\n0.276004 0.250298 0.525798 Pu\n0.525782 0.276000 0.250232 Pu\n0.474218 0.724006 0.749780 Pu\n0.025317 0.774737 0.249848 Pu\n0.999966 0.000001 0.999969 Pu\n0.500023 0.000007 0.500012 Pu\n0.500013 0.499999 0.000021 Pu\n0.259520 0.991394 0.526436 O\n0.759401 0.232564 0.267986 O\n0.232511 0.267948 0.759299 O\n0.508162 0.768567 0.535251 O\n0.768461 0.535303 0.508292 O\n0.264318 0.027177 0.035369 O\n0.035448 0.264252 0.027171 O\n0.473607 0.740477 0.008679 O\n0.732031 0.240667 0.767446 O\n0.464750 0.491803 0.231492 O\n0.027225 0.035258 0.264248 O\n0.767512 0.732032 0.240691 O\n0.991274 0.526422 0.259443 O\n0.735665 0.972819 0.964666 O\n0.231527 0.464711 0.491749 O\n0.535243 0.508184 0.768487 O\n0.008721 0.473571 0.740524 O\n0.972784 0.964692 0.735727 O\n0.740481 0.008605 0.473573 O\n0.964504 0.735675 0.972776 O\n0.267953 0.759319 0.232520 O\n0.491836 0.231444 0.464779 O\n0.526416 0.259549 0.991358 O\n0.240648 0.767485 0.732062 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Pu",
"density": 10.995671338147199,
"density_atomic": 0.061770245284315635,
"volume": 647.5609707536095,
"volume_molar": 9.749258291401198,
"formula_full": "Pu16 O24",
"formula_reduced": "Pu2O3",
"formula_anonymous": "A2B3",
"energy": -486.76010472,
"energy_per_atom": -12.169002618,
"energy_above_hull": null,
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"energy_uncorrected": -470.27210472,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.869000Z",
"spacegroup": 206
},
{
"id": "mp-581532",
"created_at": "2022-09-04T14:41:57.517654Z",
"structure_string": "Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"P",
"O"
],
"chemical_system": "Cs-Fe-O-P",
"density": 3.5570222565725937,
"density_atomic": 0.06248839609269191,
"volume": 2048.3803074435086,
"volume_molar": 9.637214485497566,
"formula_full": "Cs12 Fe16 P20 O80",
"formula_reduced": "Cs3Fe4(PO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -961.96354841,
"energy_per_atom": -7.515340221953125,
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"energy_uncorrected": -870.90754841,
"band_gap": 2.4953,
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"total_magnetization": 80.0000079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.563000Z",
"spacegroup": 56
},
{
"id": "mp-764892",
"created_at": "2022-09-04T14:48:06.883179Z",
"structure_string": "Li8 Mn20 F68\n1.0\n7.531353 0.000000 0.000000\n-3.765677 12.241092 0.000000\n0.000000 0.000000 15.172923\nLi Mn F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.295317 0.590634 0.250000 Li\n0.254170 0.508341 0.463827 Li\n0.254170 0.508341 0.036173 Li\n0.704683 0.409366 0.750000 Li\n0.745830 0.491659 0.963827 Li\n0.745830 0.491659 0.536173 Li\n0.116019 0.735437 0.874995 Mn\n0.116019 0.735437 0.625005 Mn\n0.250330 0.996687 0.750000 Mn\n0.123127 0.744665 0.120001 Mn\n0.123127 0.744665 0.379999 Mn\n0.621539 0.744665 0.120001 Mn\n0.621539 0.744665 0.379999 Mn\n0.380582 0.264563 0.374995 Mn\n0.380582 0.264563 0.125005 Mn\n0.746358 0.996687 0.750000 Mn\n0.253642 0.003313 0.250000 Mn\n0.619418 0.735437 0.625005 Mn\n0.619418 0.735437 0.874995 Mn\n0.378461 0.255335 0.620001 Mn\n0.378461 0.255335 0.879999 Mn\n0.876873 0.255335 0.620001 Mn\n0.876873 0.255335 0.879999 Mn\n0.749670 0.003313 0.250000 Mn\n0.883981 0.264563 0.374995 Mn\n0.883981 0.264563 0.125005 Mn\n0.985629 0.597818 0.908274 F\n0.985629 0.597818 0.591726 F\n0.137179 0.888485 0.154557 F\n0.137179 0.888485 0.345443 F\n0.097284 0.797517 0.505562 F\n0.097284 0.797517 0.994438 F\n0.242293 0.881209 0.844050 F\n0.242293 0.881209 0.655950 F\n0.118818 0.607776 0.084796 F\n0.118818 0.607776 0.415204 F\n0.133791 0.691001 0.750000 F\n0.152505 0.692801 0.250000 F\n0.117173 0.234345 0.154113 F\n0.019135 0.038270 0.250000 F\n0.395363 0.790726 0.390673 F\n0.352774 0.705547 0.595382 F\n0.117173 0.234345 0.345887 F\n0.150110 0.300218 0.633521 F\n0.150110 0.300218 0.866479 F\n0.395363 0.790726 0.109327 F\n0.479808 0.959616 0.250000 F\n0.352774 0.705547 0.904618 F\n0.387811 0.402182 0.091726 F\n0.387811 0.402182 0.408274 F\n0.540297 0.692801 0.250000 F\n0.248694 0.111515 0.654557 F\n0.248694 0.111515 0.845443 F\n0.557209 0.691001 0.750000 F\n0.488958 0.607776 0.415204 F\n0.488958 0.607776 0.084796 F\n0.299767 0.202483 0.005562 F\n0.299767 0.202483 0.494438 F\n0.638915 0.881209 0.844050 F\n0.638915 0.881209 0.655950 F\n0.361085 0.118791 0.155950 F\n0.361085 0.118791 0.344050 F\n0.700233 0.797517 0.505562 F\n0.700233 0.797517 0.994438 F\n0.511042 0.392224 0.584796 F\n0.511042 0.392224 0.915204 F\n0.442791 0.308999 0.250000 F\n0.751306 0.888485 0.154557 F\n0.751306 0.888485 0.345443 F\n0.459703 0.307199 0.750000 F\n0.612189 0.597818 0.591726 F\n0.612189 0.597818 0.908274 F\n0.882827 0.765655 0.654113 F\n0.520192 0.040384 0.750000 F\n0.647226 0.294453 0.095382 F\n0.980865 0.961730 0.750000 F\n0.849890 0.699781 0.366479 F\n0.647226 0.294453 0.404618 F\n0.849890 0.699781 0.133521 F\n0.882827 0.765655 0.845887 F\n0.604637 0.209274 0.609327 F\n0.604637 0.209274 0.890673 F\n0.847495 0.307199 0.750000 F\n0.866209 0.308999 0.250000 F\n0.881182 0.392224 0.584796 F\n0.881182 0.392224 0.915204 F\n0.757707 0.118791 0.344050 F\n0.757707 0.118791 0.155950 F\n0.902716 0.202483 0.494438 F\n0.902716 0.202483 0.005562 F\n0.862821 0.111515 0.654557 F\n0.862821 0.111515 0.845443 F\n0.014371 0.402182 0.408274 F\n0.014371 0.402182 0.091726 F\n",
"nsites": 96,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.903856461878509,
"density_atomic": 0.0686291805672355,
"volume": 1398.8218889769419,
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"formula_full": "Li8 Mn20 F68",
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"updated_at": "2021-11-28T01:38:31.629000Z",
"spacegroup": 63
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
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"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
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{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
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"formula_full": "Ca32 Ti8 Mn24 O92",
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{
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Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 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O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 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{
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"structure_string": "Li16 Mn16 F48\n1.0\n-6.139209 6.139209 6.196351\n6.139209 -6.139209 6.196351\n6.139209 6.139209 -6.196351\nLi Mn F\n16 16 48\ndirect\n0.748643 0.871965 0.371365 Li\n0.375000 0.625000 0.250000 Li\n0.621965 0.750600 0.623322 Li\n0.875000 0.625000 0.250000 Li\n0.750000 0.250000 0.500000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.750000 0.500000 Li\n0.127278 0.998643 0.376678 Li\n0.249400 0.872722 0.871365 Li\n0.375000 0.125000 0.750000 Li\n0.500600 0.377278 0.628635 Li\n0.622722 0.251357 0.123322 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.128035 0.499400 0.876678 Li\n0.001357 0.378035 0.128635 Li\n0.744669 0.744669 0.000000 Mn\n0.375000 0.125000 0.250000 Mn\n0.494669 0.994669 0.500000 Mn\n0.633392 0.521681 0.365914 Mn\n0.594233 0.982521 0.865914 Mn\n0.732521 0.366608 0.888289 Mn\n0.271681 0.405767 0.388289 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.478319 0.844233 0.111711 Mn\n0.017479 0.883392 0.611711 Mn\n0.155767 0.267479 0.634086 Mn\n0.116608 0.728319 0.134086 Mn\n0.005331 0.505331 0.500000 Mn\n0.875000 0.125000 0.750000 Mn\n0.255331 0.255331 0.000000 Mn\n0.799743 0.726829 0.385114 F\n0.782543 0.715336 0.618231 F\n0.290583 0.757261 0.344921 F\n0.556640 0.082587 0.345511 F\n0.579746 0.760972 0.779342 F\n0.650977 0.941026 0.647510 F\n0.293517 0.003467 0.352490 F\n0.054339 0.709417 0.466678 F\n0.507261 0.662340 0.966678 F\n0.981630 0.800404 0.220658 F\n0.737076 0.211129 0.654489 F\n0.832587 0.987076 0.025946 F\n0.788871 0.443360 0.525946 F\n0.412340 0.945661 0.655079 F\n0.408284 0.835370 0.885114 F\n0.465336 0.347105 0.432793 F\n0.835689 0.217457 0.932793 F\n0.753467 0.900977 0.209951 F\n0.058974 0.706483 0.709951 F\n0.550404 0.829746 0.318774 F\n0.239028 0.018370 0.818774 F\n0.097105 0.164311 0.381769 F\n0.164630 0.049743 0.572914 F\n0.273171 0.658284 0.072914 F\n0.476829 0.591716 0.427086 F\n0.585370 0.200257 0.927086 F\n0.652895 0.085689 0.118231 F\n0.199596 0.420254 0.181226 F\n0.510972 0.231630 0.681226 F\n0.691026 0.543517 0.790049 F\n0.996532 0.349023 0.290049 F\n0.284664 0.902895 0.067207 F\n0.914311 0.032543 0.567207 F\n0.341716 0.414630 0.614886 F\n0.337660 0.304339 0.844921 F\n0.917413 0.262924 0.474054 F\n0.961129 0.806640 0.974054 F\n0.012924 0.038871 0.845511 F\n0.768370 0.449596 0.279342 F\n0.695661 0.540583 0.033322 F\n0.242739 0.587660 0.533322 F\n0.456483 0.246533 0.147510 F\n0.099023 0.308974 0.852490 F\n0.170254 0.489028 0.720658 F\n0.193360 0.167413 0.154489 F\n0.459417 0.492739 0.155079 F\n0.967457 0.534664 0.881769 F\n0.950257 0.523171 0.114886 F\n",
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{
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"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.590078 0.000000 0.000000\n0.000000 10.166244 0.000000\n0.000000 0.000000 15.969270\nLi Mn P O\n4 16 12 48\ndirect\n0.750000 0.258315 0.211890 Li\n0.750000 0.758315 0.288110 Li\n0.250000 0.741685 0.788110 Li\n0.250000 0.241685 0.711890 Li\n0.999961 0.745193 0.552562 Mn\n0.999961 0.245193 0.947438 Mn\n0.750000 0.427800 0.626343 Mn\n0.750000 0.034887 0.631928 Mn\n0.750000 0.534887 0.868072 Mn\n0.750000 0.927800 0.873657 Mn\n0.500039 0.745193 0.552562 Mn\n0.500039 0.245193 0.947438 Mn\n0.499961 0.254807 0.447438 Mn\n0.499961 0.754807 0.052562 Mn\n0.250000 0.572200 0.373657 Mn\n0.250000 0.465113 0.131928 Mn\n0.250000 0.965113 0.368072 Mn\n0.250000 0.072200 0.126343 Mn\n0.000039 0.754807 0.052562 Mn\n0.000039 0.254807 0.447438 Mn\n0.750000 0.473370 0.063253 P\n0.750000 0.051476 0.056397 P\n0.750000 0.551476 0.443603 P\n0.750000 0.204191 0.774090 P\n0.750000 0.973370 0.436747 P\n0.750000 0.704191 0.725910 P\n0.250000 0.295809 0.274090 P\n0.250000 0.795809 0.225910 P\n0.250000 0.448524 0.556397 P\n0.250000 0.526630 0.936747 P\n0.250000 0.948524 0.943603 P\n0.250000 0.026630 0.563253 P\n0.940026 0.610097 0.402373 O\n0.940026 0.110097 0.097627 O\n0.938775 0.444109 0.114988 O\n0.938775 0.944109 0.385012 O\n0.945742 0.756413 0.682687 O\n0.945742 0.256413 0.817313 O\n0.750000 0.897720 0.053382 O\n0.750000 0.620570 0.029825 O\n0.750000 0.242305 0.680188 O\n0.750000 0.550262 0.729782 O\n0.750000 0.599571 0.538659 O\n0.750000 0.385405 0.980139 O\n0.750000 0.099571 0.961341 O\n0.750000 0.885405 0.519861 O\n0.750000 0.050263 0.770218 O\n0.750000 0.397720 0.446618 O\n0.750000 0.120570 0.470175 O\n0.750000 0.742305 0.819812 O\n0.554258 0.756413 0.682687 O\n0.554258 0.256413 0.817313 O\n0.561225 0.444109 0.114988 O\n0.561225 0.944109 0.385012 O\n0.559974 0.110097 0.097627 O\n0.559974 0.610097 0.402373 O\n0.440026 0.389903 0.597627 O\n0.440026 0.889903 0.902373 O\n0.438775 0.055891 0.614988 O\n0.438775 0.555891 0.885012 O\n0.445742 0.743587 0.182687 O\n0.445742 0.243587 0.317313 O\n0.250000 0.400429 0.461341 O\n0.250000 0.379430 0.970175 O\n0.250000 0.614595 0.019861 O\n0.250000 0.900429 0.038659 O\n0.250000 0.949738 0.229782 O\n0.250000 0.449738 0.270218 O\n0.250000 0.757695 0.319812 O\n0.250000 0.257695 0.180188 O\n0.250000 0.879430 0.529825 O\n0.250000 0.602280 0.553382 O\n0.250000 0.114595 0.480139 O\n0.250000 0.102280 0.946618 O\n0.054258 0.743587 0.182687 O\n0.054258 0.243587 0.317313 O\n0.061225 0.555891 0.885012 O\n0.061225 0.055891 0.614988 O\n0.059974 0.389903 0.597627 O\n0.059974 0.889903 0.902373 O\n",
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{
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"created_at": "2022-09-04T14:40:21.152360Z",
"structure_string": "Cs8 Rb8 Mn16 Cl48\n1.0\n7.333763 -12.702450 0.000000\n7.333763 12.702450 0.000000\n0.000000 0.000000 12.110848\nCs Rb Mn Cl\n8 8 16 48\ndirect\n0.500000 0.000000 0.000000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.333333 0.666667 0.250000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.166300 0.332601 0.750000 Rb\n0.833700 0.166300 0.250000 Rb\n0.166300 0.833700 0.750000 Rb\n0.667399 0.833700 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.332601 0.166300 0.250000 Rb\n0.833700 0.667399 0.250000 Rb\n0.834046 0.668092 0.882816 Mn\n0.668092 0.834046 0.382816 Mn\n0.834046 0.668092 0.617184 Mn\n0.668092 0.834046 0.117184 Mn\n0.165954 0.331908 0.117184 Mn\n0.165954 0.331908 0.382816 Mn\n0.165954 0.834046 0.382816 Mn\n0.666667 0.333333 0.117297 Mn\n0.331908 0.165954 0.617184 Mn\n0.165954 0.834046 0.117184 Mn\n0.834046 0.165954 0.617184 Mn\n0.834046 0.165954 0.882816 Mn\n0.331908 0.165954 0.882816 Mn\n0.333333 0.666667 0.617297 Mn\n0.666667 0.333333 0.382703 Mn\n0.333333 0.666667 0.882703 Mn\n0.411170 0.822340 0.750000 Cl\n0.000000 0.752529 0.000000 Cl\n0.678276 0.087089 0.750000 Cl\n0.000000 0.247471 0.500000 Cl\n0.247471 0.000000 0.500000 Cl\n0.249285 0.750715 0.501552 Cl\n0.501430 0.750715 0.501552 Cl\n0.176005 0.088003 0.750000 Cl\n0.591187 0.678276 0.250000 Cl\n0.249285 0.498570 0.501552 Cl\n0.591187 0.912911 0.250000 Cl\n0.678276 0.591187 0.750000 Cl\n0.588830 0.177660 0.250000 Cl\n0.000000 0.247471 0.000000 Cl\n0.321724 0.912911 0.250000 Cl\n0.247471 0.000000 0.000000 Cl\n0.822340 0.411170 0.250000 Cl\n0.501430 0.750715 0.998448 Cl\n0.588830 0.411170 0.250000 Cl\n0.408813 0.087089 0.750000 Cl\n0.087089 0.678276 0.250000 Cl\n0.750715 0.249285 0.498448 Cl\n0.911997 0.088003 0.750000 Cl\n0.408813 0.321724 0.750000 Cl\n0.247471 0.247471 0.000000 Cl\n0.752529 0.000000 0.000000 Cl\n0.088003 0.176005 0.250000 Cl\n0.498570 0.249285 0.001552 Cl\n0.752529 0.000000 0.500000 Cl\n0.247471 0.247471 0.500000 Cl\n0.823995 0.911997 0.250000 Cl\n0.321724 0.408813 0.250000 Cl\n0.752529 0.752529 0.000000 Cl\n0.088003 0.911997 0.250000 Cl\n0.750715 0.501430 0.001552 Cl\n0.912911 0.591187 0.750000 Cl\n0.498570 0.249285 0.498448 Cl\n0.249285 0.750715 0.998448 Cl\n0.000000 0.752529 0.500000 Cl\n0.177660 0.588830 0.750000 Cl\n0.911997 0.823995 0.750000 Cl\n0.087089 0.408813 0.250000 Cl\n0.912911 0.321724 0.750000 Cl\n0.750715 0.249285 0.001552 Cl\n0.750715 0.501430 0.498448 Cl\n0.411170 0.588830 0.750000 Cl\n0.752529 0.752529 0.500000 Cl\n0.249285 0.498570 0.998448 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Cs-Mn-Rb",
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"formula_full": "Cs8 Rb8 Mn16 Cl48",
"formula_reduced": "CsRb(MnCl3)2",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.261000Z",
"spacegroup": 194
},
{
"id": "mp-759841",
"created_at": "2022-09-04T14:42:52.255590Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n8.275419 0.000000 0.000000\n0.113679 10.090070 0.000000\n0.092089 4.129355 9.618946\nLi Mn O F\n8 16 4 32\ndirect\n0.534583 0.773441 0.716251 Li\n0.027690 0.721764 0.766652 Li\n0.936489 0.897723 0.261557 Li\n0.537922 0.415133 0.773839 Li\n0.467833 0.593486 0.239678 Li\n0.023093 0.066560 0.722517 Li\n0.968245 0.255719 0.210483 Li\n0.473020 0.223545 0.286211 Li\n0.760608 0.841195 0.927360 Mn\n0.775934 0.955030 0.485996 Mn\n0.516680 0.924772 0.191399 Mn\n0.702120 0.505456 0.032999 Mn\n0.277180 0.698156 0.493266 Mn\n0.638678 0.686068 0.446930 Mn\n0.182855 0.821463 0.027103 Mn\n0.971348 0.430231 0.673478 Mn\n0.043126 0.550625 0.304329 Mn\n0.843320 0.183986 0.967821 Mn\n0.357688 0.306649 0.543175 Mn\n0.755825 0.309578 0.462125 Mn\n0.309848 0.500993 0.992142 Mn\n0.460450 0.031575 0.824954 Mn\n0.179891 0.013072 0.490883 Mn\n0.238181 0.162300 0.032550 Mn\n0.616055 0.919739 0.765739 O\n0.719308 0.893253 0.325390 O\n0.339545 0.979277 0.011550 O\n0.426226 0.728699 0.326918 O\n0.984012 0.950501 0.908459 F\n0.992707 0.921115 0.646229 F\n0.209542 0.711729 0.890486 F\n0.358322 0.852766 0.573817 F\n0.879116 0.650885 0.920959 F\n0.719703 0.739565 0.615097 F\n0.093732 0.860150 0.408802 F\n0.527038 0.586394 0.872896 F\n0.100040 0.604149 0.670797 F\n0.995339 0.760802 0.183925 F\n0.463515 0.551089 0.607048 F\n0.766804 0.383530 0.805612 F\n0.380572 0.339446 0.913099 F\n0.845342 0.530500 0.468887 F\n0.168021 0.462527 0.495883 F\n0.646451 0.675605 0.103984 F\n0.242635 0.590150 0.167730 F\n0.541576 0.428090 0.406395 F\n0.062485 0.256872 0.853356 F\n0.526390 0.251341 0.699164 F\n0.884856 0.414422 0.269296 F\n0.681951 0.020277 0.999157 F\n0.491035 0.415668 0.151071 F\n0.913061 0.243962 0.625305 F\n0.246852 0.104483 0.676426 F\n0.289215 0.218849 0.401679 F\n0.139708 0.343061 0.088621 F\n0.630679 0.147453 0.435591 F\n0.779446 0.292624 0.094608 F\n0.958555 0.125148 0.397993 F\n0.389504 0.098405 0.214068 F\n0.008056 0.078960 0.130262 F\n",
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"elements": [
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],
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"formula_full": "Li8 Mn16 O4 F32",
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"updated_at": "2021-11-28T01:35:57.393000Z",
"spacegroup": 1
},
{
"id": "mp-778715",
"created_at": "2022-09-04T14:47:36.915980Z",
"structure_string": "Li8 Mn16 F40\n1.0\n10.930012 0.000000 0.000000\n0.000000 5.520591 0.000000\n0.000000 5.018632 13.388659\nLi Mn F\n8 16 40\ndirect\n0.415676 0.278709 0.530045 Li\n0.934106 0.040789 0.731356 Li\n0.434106 0.959211 0.768644 Li\n0.915676 0.721291 0.969955 Li\n0.084324 0.278709 0.030045 Li\n0.565894 0.040789 0.231356 Li\n0.065894 0.959211 0.268644 Li\n0.584324 0.721291 0.469955 Li\n0.022588 0.572189 0.174499 Mn\n0.719362 0.165405 0.544883 Mn\n0.037446 0.360744 0.412428 Mn\n0.197662 0.089745 0.662523 Mn\n0.537446 0.639256 0.087572 Mn\n0.219362 0.834595 0.955117 Mn\n0.697662 0.910255 0.837477 Mn\n0.522588 0.427811 0.325501 Mn\n0.477412 0.572189 0.674499 Mn\n0.302338 0.089745 0.162523 Mn\n0.780638 0.165405 0.044883 Mn\n0.462554 0.360744 0.912428 Mn\n0.802338 0.910255 0.337477 Mn\n0.962554 0.639256 0.587572 Mn\n0.280638 0.834595 0.455117 Mn\n0.977412 0.427811 0.825501 Mn\n0.661600 0.904906 0.987574 F\n0.685810 0.518403 0.411193 F\n0.903679 0.850514 0.075401 F\n0.873647 0.043743 0.862012 F\n0.545197 0.186039 0.805417 F\n0.940955 0.695868 0.300252 F\n0.150688 0.478240 0.289936 F\n0.562823 0.361246 0.587583 F\n0.902097 0.346642 0.523593 F\n0.271982 0.973638 0.806194 F\n0.650688 0.521760 0.210064 F\n0.440955 0.304132 0.199748 F\n0.771982 0.026362 0.693806 F\n0.403679 0.149486 0.424599 F\n0.185810 0.481597 0.088807 F\n0.402097 0.653358 0.976407 F\n0.161600 0.095094 0.512426 F\n0.062823 0.638754 0.912417 F\n0.626353 0.043743 0.362012 F\n0.045197 0.813961 0.694583 F\n0.954803 0.186039 0.305417 F\n0.373647 0.956257 0.637988 F\n0.937177 0.361246 0.087583 F\n0.838400 0.904906 0.487574 F\n0.597903 0.346642 0.023593 F\n0.814190 0.518403 0.911193 F\n0.596321 0.850514 0.575401 F\n0.228018 0.973638 0.306194 F\n0.559045 0.695868 0.800252 F\n0.349312 0.478240 0.789936 F\n0.728018 0.026362 0.193806 F\n0.097903 0.653358 0.476407 F\n0.437177 0.638754 0.412417 F\n0.849312 0.521760 0.710064 F\n0.059045 0.304132 0.699748 F\n0.454803 0.813961 0.194583 F\n0.126353 0.956257 0.137988 F\n0.096321 0.149486 0.924599 F\n0.314190 0.481597 0.588807 F\n0.338400 0.095094 0.012426 F\n",
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],
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"formula_full": "Li8 Mn16 F40",
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"updated_at": "2021-11-28T01:38:11.663000Z",
"spacegroup": 14
}
]
}