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"results": [
{
"id": "mp-1177789",
"created_at": "2022-09-04T14:45:30.338422Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.010951 0.000000 0.000000\n-0.015716 -8.702802 0.000000\n1.602873 2.829571 19.188970\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992202 0.167944 0.249689 Li\n0.872308 0.374469 0.375243 Li\n0.749352 0.249814 0.000105 Li\n0.742324 0.918788 0.999976 Li\n0.992475 0.169156 0.750462 Li\n0.756515 0.579446 0.499932 Li\n0.876679 0.374351 0.874874 Li\n0.748900 0.251338 0.499706 Li\n0.744311 0.919654 0.500188 Li\n0.624869 0.124988 0.124977 Li\n0.757624 0.581590 0.999881 Li\n0.509923 0.331422 0.249717 Li\n0.626316 0.124362 0.624861 Li\n0.499893 0.000019 0.249962 Li\n0.490916 0.668436 0.249844 Li\n0.507679 0.332056 0.749835 Li\n0.374596 0.874516 0.374746 Li\n0.499492 0.999832 0.749939 Li\n0.250950 0.750242 0.000111 Li\n0.489365 0.667920 0.749113 Li\n0.242382 0.420128 0.000779 Li\n0.375503 0.874499 0.875129 Li\n0.255916 0.079266 0.499443 Li\n0.250954 0.750788 0.500211 Li\n0.124851 0.625205 0.125066 Li\n0.243155 0.419771 0.500269 Li\n0.008913 0.830961 0.250425 Li\n0.257029 0.080115 0.999870 Li\n0.125032 0.624400 0.625126 Li\n0.998369 0.501601 0.249901 Li\n0.008610 0.830938 0.750454 Li\n0.001365 0.500639 0.749965 Li\n0.872601 0.709908 0.374297 Mn\n0.876064 0.041337 0.374962 Mn\n0.875223 0.710450 0.875550 Mn\n0.874999 0.041285 0.875021 Mn\n0.625862 0.791566 0.125085 Mn\n0.624446 0.458737 0.125091 Mn\n0.625508 0.791319 0.624888 Mn\n0.625347 0.460265 0.625408 Mn\n0.376392 0.207533 0.375631 Mn\n0.372559 0.206728 0.874423 Mn\n0.124570 0.958576 0.125148 Mn\n0.125803 0.291338 0.125144 Mn\n0.123056 0.956556 0.624356 Mn\n0.370173 0.539612 0.375088 Cr\n0.380260 0.539538 0.874936 Cr\n0.130916 0.289254 0.625027 Cr\n0.964172 0.106633 0.069158 O\n0.928840 0.785401 0.069185 O\n0.927989 0.427421 0.068064 O\n0.962329 0.102632 0.568584 O\n0.821820 0.964683 0.180888 O\n0.822283 0.322668 0.181880 O\n0.928550 0.784524 0.569133 O\n0.926887 0.427102 0.568053 O\n0.785510 0.643397 0.180607 O\n0.712295 0.857530 0.319038 O\n0.821511 0.964940 0.680979 O\n0.823419 0.323771 0.681849 O\n0.678107 0.535965 0.318931 O\n0.678610 0.177801 0.318085 O\n0.786695 0.644119 0.680807 O\n0.713885 0.857066 0.819342 O\n0.463999 0.606324 0.069016 O\n0.572665 0.713692 0.430953 O\n0.571943 0.071589 0.431809 O\n0.674316 0.537625 0.819420 O\n0.677706 0.177768 0.818238 O\n0.427833 0.927628 0.068206 O\n0.428241 0.285241 0.069059 O\n0.538071 0.389688 0.431739 O\n0.463599 0.606911 0.569169 O\n0.575861 0.717576 0.931649 O\n0.572136 0.072345 0.931857 O\n0.322415 0.822645 0.181714 O\n0.321959 0.464677 0.180934 O\n0.428022 0.927809 0.568211 O\n0.424013 0.287008 0.569306 O\n0.532242 0.393452 0.930832 O\n0.286032 0.143598 0.180880 O\n0.218699 0.357201 0.319203 O\n0.322679 0.822295 0.681867 O\n0.326516 0.467314 0.681722 O\n0.172976 0.679918 0.317224 O\n0.177944 0.035306 0.318975 O\n0.283231 0.142966 0.680856 O\n0.212133 0.352932 0.818556 O\n0.075338 0.574481 0.431684 O\n0.072044 0.215094 0.430901 O\n0.176226 0.677397 0.818143 O\n0.177921 0.034399 0.819108 O\n0.035985 0.893704 0.430626 O\n0.073519 0.573816 0.931875 O\n0.071125 0.214971 0.930910 O\n0.037155 0.894319 0.930927 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6914181491742353,
"density_atomic": 0.1147203095829546,
"volume": 836.8178254486153,
"volume_molar": 5.249411182634033,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8081303700001,
"energy_per_atom": -6.852168024687501,
"energy_above_hull": null,
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"energy_uncorrected": -597.15113037,
"band_gap": 1.3133,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 45.1798458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.119000Z",
"spacegroup": 1
},
{
"id": "mp-760386",
"created_at": "2022-09-04T14:45:31.337744Z",
"structure_string": "Cs1 Cl1 O3\n1.0\n3.507644 -3.262068 0.000000\n3.507644 3.262068 0.000000\n0.473960 0.000000 4.766552\nCs Cl O\n1 1 3\ndirect\n0.974919 0.974919 0.974919 Cs\n0.489672 0.489672 0.489672 Cl\n0.800660 0.429380 0.429380 O\n0.429380 0.800660 0.429380 O\n0.429380 0.429380 0.800660 O\n",
"nsites": 5,
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"elements": [
"Cs",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O",
"density": 3.293642814638612,
"density_atomic": 0.045838157679890565,
"volume": 109.0794275572189,
"volume_molar": 13.137833335395904,
"formula_full": "Cs1 Cl1 O3",
"formula_reduced": "CsClO3",
"formula_anonymous": "ABC3",
"energy": -23.35565381,
"energy_per_atom": -4.671130762,
"energy_above_hull": null,
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"energy_uncorrected": -21.29465381,
"band_gap": 5.465800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.016000Z",
"spacegroup": 160
},
{
"id": "mp-1204704",
"created_at": "2022-09-04T14:45:35.181307Z",
"structure_string": "Na12 V4 P12 N4 O36\n1.0\n9.572551 0.000000 0.000000\n0.000000 9.572551 0.000000\n0.000000 0.000000 9.572551\nNa V P N O\n12 4 12 4 36\ndirect\n0.487632 0.987632 0.512368 Na\n0.987632 0.512368 0.487632 Na\n0.512368 0.487632 0.987632 Na\n0.012368 0.012368 0.012368 Na\n0.107446 0.607446 0.892554 Na\n0.607446 0.892554 0.107446 Na\n0.892554 0.107446 0.607446 Na\n0.392554 0.392554 0.392554 Na\n0.198764 0.301236 0.698764 Na\n0.301236 0.698764 0.198764 Na\n0.801236 0.801236 0.801236 Na\n0.698764 0.198764 0.301236 Na\n0.080288 0.919712 0.419712 V\n0.580288 0.580288 0.580288 V\n0.419712 0.080288 0.919712 V\n0.919712 0.419712 0.080288 V\n0.255119 0.667842 0.584999 P\n0.415001 0.755119 0.832158 P\n0.167842 0.915001 0.744881 P\n0.755119 0.832158 0.415001 P\n0.915001 0.744881 0.167842 P\n0.667842 0.584999 0.255119 P\n0.744881 0.167842 0.915001 P\n0.584999 0.255119 0.667842 P\n0.832158 0.415001 0.755119 P\n0.244881 0.332158 0.084999 P\n0.084999 0.244881 0.332158 P\n0.332158 0.084999 0.244881 P\n0.302918 0.802918 0.697082 N\n0.802918 0.697082 0.302918 N\n0.697082 0.302918 0.802918 N\n0.197082 0.197082 0.197082 N\n0.150835 0.728330 0.477663 O\n0.522337 0.650835 0.771670 O\n0.228330 0.022337 0.849165 O\n0.650835 0.771670 0.522337 O\n0.022337 0.849165 0.228330 O\n0.728330 0.477663 0.150835 O\n0.849165 0.228330 0.022337 O\n0.477663 0.150835 0.728330 O\n0.771670 0.522337 0.650835 O\n0.349165 0.271670 0.977663 O\n0.977663 0.349165 0.271670 O\n0.271670 0.977663 0.349165 O\n0.388512 0.627145 0.505058 O\n0.494942 0.888512 0.872855 O\n0.127145 0.994942 0.611488 O\n0.888512 0.872855 0.494942 O\n0.994942 0.611488 0.127145 O\n0.627145 0.505058 0.388512 O\n0.611488 0.127145 0.994942 O\n0.505058 0.388512 0.627145 O\n0.872855 0.494942 0.888512 O\n0.111488 0.372855 0.005058 O\n0.005058 0.111488 0.372855 O\n0.372855 0.005058 0.111488 O\n0.190763 0.549797 0.667849 O\n0.332151 0.690763 0.950203 O\n0.049797 0.832151 0.809237 O\n0.690763 0.950203 0.332151 O\n0.832151 0.809237 0.049797 O\n0.549797 0.667849 0.190763 O\n0.809237 0.049797 0.832151 O\n0.667849 0.190763 0.549797 O\n0.950203 0.332151 0.690763 O\n0.309237 0.450203 0.167849 O\n0.167849 0.309237 0.450203 O\n0.450203 0.167849 0.309237 O\n",
"nsites": 68,
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"elements": [
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"V",
"P",
"N",
"O"
],
"chemical_system": "N-Na-O-P-V",
"density": 2.808050139280401,
"density_atomic": 0.07752215665383491,
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"volume_molar": 7.76828331400929,
"formula_full": "Na12 V4 P12 N4 O36",
"formula_reduced": "Na3VP3NO9",
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"energy": -495.70590637,
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"band_gap": 0.0001000000000002,
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"total_magnetization": 7.998493,
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"updated_at": "2021-11-28T01:37:02.353000Z",
"spacegroup": 198
},
{
"id": "mp-1031596",
"created_at": "2022-09-04T14:45:35.665710Z",
"structure_string": "Cs1 Na1 Mg6 O7\n1.0\n9.101870 0.000015 -0.000010\n0.000007 4.611728 -0.000309\n-0.000004 -0.000309 4.611535\nCs Na Mg O\n1 1 6 7\ndirect\n0.013559 0.500000 0.499999 Cs\n0.004881 0.000000 0.000000 Na\n0.496244 0.000002 0.000004 Mg\n0.498454 0.500000 0.500004 Mg\n0.264982 0.000000 0.500014 Mg\n0.721009 -0.000006 0.500006 Mg\n0.265004 0.500011 0.000000 Mg\n0.720990 0.499997 0.000013 Mg\n0.274961 -0.000010 -0.000007 O\n0.724408 0.000001 -0.000006 O\n0.714214 0.500006 0.499981 O\n0.032594 -0.000001 0.499997 O\n0.493068 -0.000001 0.499998 O\n0.032563 0.500003 0.000000 O\n0.493069 0.499996 -0.000004 O\n",
"nsites": 15,
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"elements": [
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"Na",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-Na-O",
"density": 3.5490887963904405,
"density_atomic": 0.07749103096584999,
"volume": 193.57078894214797,
"volume_molar": 7.771403586892444,
"formula_full": "Cs1 Na1 Mg6 O7",
"formula_reduced": "CsNaMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -77.51976012,
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"updated_at": "2021-11-28T01:37:11.037000Z",
"spacegroup": 99
},
{
"id": "mp-569237",
"created_at": "2022-09-04T14:45:34.990665Z",
"structure_string": "Ga12 Bi48 Cl48\n1.0\n9.148307 -15.845332 0.000000\n9.148307 15.845332 0.000000\n0.000000 0.000000 13.493756\nGa Bi Cl\n12 48 48\ndirect\n0.666667 0.333333 0.732174 Ga\n0.333333 0.666667 0.232174 Ga\n0.666667 0.333333 0.199299 Ga\n0.639465 0.694717 0.007642 Ga\n0.360535 0.305283 0.507642 Ga\n0.305283 0.944748 0.007642 Ga\n0.000000 0.000000 0.291421 Ga\n0.000000 0.000000 0.791421 Ga\n0.944748 0.639465 0.507642 Ga\n0.333333 0.666667 0.699299 Ga\n0.694717 0.055252 0.507642 Ga\n0.055252 0.360535 0.007642 Ga\n0.626017 0.769111 0.649398 Bi\n0.632177 0.777377 0.420781 Bi\n0.956678 0.538976 0.910124 Bi\n0.854800 0.632177 0.920781 Bi\n0.769111 0.143094 0.149398 Bi\n0.461024 0.417702 0.910124 Bi\n0.367823 0.222623 0.920781 Bi\n0.336068 0.461038 0.026036 Bi\n0.264255 0.315243 0.872154 Bi\n0.230889 0.856906 0.649398 Bi\n0.272757 0.327052 0.192185 Bi\n0.958087 0.532065 0.139979 Bi\n0.222623 0.854800 0.420781 Bi\n0.124970 0.663932 0.026036 Bi\n0.538962 0.875030 0.026036 Bi\n0.019703 0.201386 0.539066 Bi\n0.143094 0.373983 0.649398 Bi\n0.426021 0.958087 0.639979 Bi\n0.538976 0.582298 0.410124 Bi\n0.054295 0.727243 0.192185 Bi\n0.727243 0.672948 0.692185 Bi\n0.684757 0.949011 0.872154 Bi\n0.582298 0.043322 0.910124 Bi\n0.315243 0.050989 0.372154 Bi\n0.949011 0.264255 0.372154 Bi\n0.818317 0.019703 0.039066 Bi\n0.980297 0.798614 0.039066 Bi\n0.672948 0.945705 0.192185 Bi\n0.041913 0.467935 0.639979 Bi\n0.856906 0.626017 0.149398 Bi\n0.145200 0.367823 0.420781 Bi\n0.573979 0.041913 0.139979 Bi\n0.461038 0.124970 0.526036 Bi\n0.050989 0.735745 0.872154 Bi\n0.875030 0.336068 0.526036 Bi\n0.417702 0.956678 0.410124 Bi\n0.777377 0.145200 0.920781 Bi\n0.467935 0.426021 0.139979 Bi\n0.043322 0.461024 0.410124 Bi\n0.201386 0.181683 0.039066 Bi\n0.945705 0.272757 0.692185 Bi\n0.532065 0.573979 0.639979 Bi\n0.373983 0.230889 0.149398 Bi\n0.798614 0.818317 0.539066 Bi\n0.663932 0.538962 0.526036 Bi\n0.735745 0.684757 0.372154 Bi\n0.327052 0.054295 0.692185 Bi\n0.181683 0.980297 0.539066 Bi\n0.868430 0.543715 0.396239 Cl\n0.072615 0.653300 0.516431 Cl\n0.783944 0.339001 0.253811 Cl\n0.543715 0.675284 0.896239 Cl\n0.660999 0.444943 0.253811 Cl\n0.555938 0.215553 0.786153 Cl\n0.763107 0.800638 0.965652 Cl\n0.784447 0.340385 0.786153 Cl\n0.199362 0.962470 0.965652 Cl\n0.456285 0.324716 0.396239 Cl\n0.116848 0.405313 0.152629 Cl\n0.333333 0.666667 0.069038 Cl\n0.927385 0.346700 0.016431 Cl\n0.659615 0.444062 0.786153 Cl\n0.324716 0.868430 0.896239 Cl\n0.675284 0.131570 0.396239 Cl\n0.037530 0.236893 0.965652 Cl\n0.216056 0.660999 0.753811 Cl\n0.236893 0.199362 0.465652 Cl\n0.419315 0.072615 0.016431 Cl\n0.339001 0.555057 0.753811 Cl\n0.444062 0.784447 0.286153 Cl\n0.123196 0.101432 0.737343 Cl\n0.131570 0.456285 0.896239 Cl\n0.580685 0.927385 0.516431 Cl\n0.555057 0.216056 0.253811 Cl\n0.653300 0.580685 0.016431 Cl\n0.876804 0.898568 0.237343 Cl\n0.978236 0.876804 0.737343 Cl\n0.711535 0.116848 0.652629 Cl\n0.333333 0.666667 0.537939 Cl\n0.800638 0.037530 0.465652 Cl\n0.000000 0.000000 0.955581 Cl\n0.444943 0.783944 0.753811 Cl\n0.000000 0.000000 0.455581 Cl\n0.898568 0.021764 0.737343 Cl\n0.405313 0.288465 0.652629 Cl\n0.346700 0.419315 0.516431 Cl\n0.288465 0.883152 0.152629 Cl\n0.666667 0.333333 0.037939 Cl\n0.021764 0.123196 0.237343 Cl\n0.666667 0.333333 0.569038 Cl\n0.594687 0.711535 0.152629 Cl\n0.962470 0.763107 0.465652 Cl\n0.215553 0.659615 0.286153 Cl\n0.883152 0.594687 0.652629 Cl\n0.340385 0.555938 0.286153 Cl\n0.101432 0.978236 0.237343 Cl\n",
"nsites": 108,
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"Bi",
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],
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"density": 5.335332121115246,
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"volume": 3912.0547296038267,
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"formula_full": "Ga12 Bi48 Cl48",
"formula_reduced": "Ga(BiCl)4",
"formula_anonymous": "AB4C4",
"energy": -411.42156254,
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"updated_at": "2021-11-28T01:37:07.825000Z",
"spacegroup": 173
},
{
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