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{
"id": "mp-706258",
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"structure_string": "Sr8 La12 Ti8 Cr12 O60\n1.0\n5.556692 0.000000 0.000000\n-0.004572 5.597727 0.000000\n-0.025920 -0.025009 39.276080\nSr La Ti Cr O\n8 12 8 12 60\ndirect\n0.009295 0.996240 0.049827 Sr\n0.008853 0.997551 0.250434 Sr\n0.009843 0.998810 0.450517 Sr\n0.010240 0.994339 0.650330 Sr\n0.011140 0.993703 0.850103 Sr\n0.491089 0.498356 0.350326 Sr\n0.491244 0.497727 0.150436 Sr\n0.492006 0.499174 0.550395 Sr\n0.489709 0.499935 0.748305 La\n0.488642 0.500017 0.948332 La\n0.510493 0.504592 0.050775 La\n0.510572 0.505482 0.250871 La\n0.510662 0.506507 0.650436 La\n0.508973 0.502146 0.450680 La\n0.511724 0.505746 0.850574 La\n0.989519 0.006292 0.150653 La\n0.989009 0.007546 0.350871 La\n0.985070 0.004398 0.550630 La\n0.986617 0.006119 0.748261 La\n0.985530 0.006246 0.947980 La\n0.999855 0.501759 0.000322 Ti\n0.999812 0.501786 0.399993 Ti\n0.000259 0.500205 0.500526 Ti\n0.000759 0.497178 0.601247 Ti\n0.000363 0.500865 0.800620 Ti\n0.499824 0.000107 0.100353 Ti\n0.499614 0.999815 0.300688 Ti\n0.000255 0.499974 0.200637 Ti\n0.000355 0.500067 0.099999 Cr\n0.999979 0.500528 0.699993 Cr\n0.999923 0.500007 0.899733 Cr\n0.499103 0.000143 0.999678 Cr\n0.499726 0.999977 0.200254 Cr\n0.499369 0.999793 0.500053 Cr\n0.499511 0.000273 0.599946 Cr\n0.498895 0.000148 0.899603 Cr\n0.499759 0.999959 0.400283 Cr\n0.498926 0.000184 0.699705 Cr\n0.499632 0.000146 0.800083 Cr\n0.000275 0.500140 0.300108 Cr\n0.995534 0.442539 0.049008 O\n0.995874 0.444402 0.249332 O\n0.996511 0.447181 0.449697 O\n0.995959 0.442251 0.649665 O\n0.995212 0.440193 0.849144 O\n0.231913 0.236823 0.192927 O\n0.236837 0.231826 0.106512 O\n0.236114 0.231382 0.306819 O\n0.231615 0.238170 0.393053 O\n0.230520 0.237729 0.592954 O\n0.231282 0.239184 0.506523 O\n0.236167 0.237623 0.709066 O\n0.235632 0.241961 0.791812 O\n0.235199 0.236430 0.908992 O\n0.235172 0.240981 0.991684 O\n0.268244 0.736817 0.293022 O\n0.265652 0.728214 0.006443 O\n0.267682 0.737382 0.092632 O\n0.263605 0.731091 0.206834 O\n0.262844 0.731741 0.406551 O\n0.262113 0.730390 0.493121 O\n0.270939 0.727491 0.693499 O\n0.262143 0.730566 0.606754 O\n0.264770 0.729330 0.806653 O\n0.272249 0.726248 0.893333 O\n0.504534 0.946157 0.349430 O\n0.504224 0.944798 0.149229 O\n0.508521 0.939641 0.550032 O\n0.503997 0.926056 0.750144 O\n0.504744 0.925909 0.950001 O\n0.497489 0.072505 0.050138 O\n0.497321 0.072502 0.250430 O\n0.497099 0.081095 0.650079 O\n0.496931 0.078357 0.449993 O\n0.496942 0.081054 0.849814 O\n0.740820 0.253765 0.106205 O\n0.746628 0.257908 0.193238 O\n0.741102 0.253510 0.306444 O\n0.746628 0.259476 0.393377 O\n0.747714 0.259184 0.593280 O\n0.746516 0.260686 0.506095 O\n0.740790 0.264071 0.791938 O\n0.736981 0.263012 0.708837 O\n0.740226 0.263466 0.991856 O\n0.735171 0.264559 0.908718 O\n0.758329 0.751498 0.006153 O\n0.754042 0.758512 0.092976 O\n0.758887 0.752801 0.206412 O\n0.753540 0.758171 0.293333 O\n0.759945 0.751698 0.493448 O\n0.757807 0.756458 0.693799 O\n0.760014 0.753919 0.406184 O\n0.760530 0.752203 0.606388 O\n0.759562 0.752390 0.806386 O\n0.759414 0.758112 0.893516 O\n0.002910 0.572449 0.150300 O\n0.002496 0.571808 0.350318 O\n0.002908 0.568959 0.549819 O\n0.004405 0.570490 0.750630 O\n0.004632 0.570897 0.950471 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sr-Ti",
"density": 5.891825123640121,
"density_atomic": 0.0818547383780959,
"volume": 1221.6763742874502,
"volume_molar": 7.35710708912547,
"formula_full": "Sr8 La12 Ti8 Cr12 O60",
"formula_reduced": "Sr2La3Ti2Cr3O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -880.0661937599999,
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"energy_uncorrected": -814.85819376,
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"updated_at": "2021-11-28T01:34:28.121000Z",
"spacegroup": 1
},
{
"id": "mp-780521",
"created_at": "2022-09-04T14:39:48.644602Z",
"structure_string": "Cr19 O48\n1.0\n5.008643 0.000000 0.000000\n0.013318 10.279216 0.000000\n0.220044 0.086125 17.342095\nCr O\n19 48\ndirect\n0.236669 0.748975 0.942180 Cr\n0.233911 0.027366 0.655712 Cr\n0.233673 0.471737 0.653656 Cr\n0.227706 0.755565 0.294578 Cr\n0.223573 0.066755 0.976395 Cr\n0.287507 0.525972 0.150971 Cr\n0.291173 0.975218 0.156747 Cr\n0.296317 0.250403 0.446272 Cr\n0.412925 0.743392 0.746751 Cr\n0.586651 0.250431 0.248160 Cr\n0.716570 0.750194 0.560718 Cr\n0.714999 0.475286 0.843059 Cr\n0.706473 0.023265 0.848165 Cr\n0.770402 0.063594 0.527376 Cr\n0.768712 0.435900 0.527083 Cr\n0.768267 0.564922 0.020197 Cr\n0.757128 0.530850 0.342451 Cr\n0.759097 0.969761 0.344019 Cr\n0.761786 0.245615 0.054756 Cr\n0.048109 0.225819 0.000902 O\n0.036962 0.616002 0.356726 O\n0.040291 0.886432 0.361632 O\n0.129707 0.627826 0.209207 O\n0.106476 0.877097 0.214680 O\n0.105929 0.123750 0.468012 O\n0.105882 0.376885 0.467424 O\n0.111295 0.002591 0.073741 O\n0.078613 0.495945 0.078746 O\n0.184190 0.748830 0.846344 O\n0.186931 0.619779 0.701677 O\n0.201316 0.879832 0.705756 O\n0.360341 0.114415 0.203273 O\n0.365245 0.387924 0.197844 O\n0.375639 0.251041 0.352824 O\n0.436239 0.493832 0.577186 O\n0.439166 0.005914 0.579842 O\n0.381906 0.888423 0.967184 O\n0.449659 0.631799 0.963785 O\n0.374461 0.125468 0.712493 O\n0.386764 0.377923 0.710968 O\n0.423604 0.099649 0.886786 O\n0.462139 0.392379 0.871109 O\n0.462978 0.750659 0.506408 O\n0.584216 0.249797 0.505275 O\n0.562449 0.601026 0.117628 O\n0.557826 0.900915 0.132437 O\n0.541556 0.625454 0.297922 O\n0.543915 0.875503 0.298914 O\n0.549627 0.129197 0.033284 O\n0.619669 0.384323 0.029977 O\n0.617499 0.011669 0.427433 O\n0.619920 0.489152 0.426924 O\n0.626594 0.752070 0.657422 O\n0.607930 0.625022 0.792581 O\n0.627402 0.886166 0.801446 O\n0.812852 0.106972 0.293445 O\n0.811950 0.394233 0.291537 O\n0.812239 0.244388 0.149990 O\n0.908539 0.513486 0.919679 O\n0.919450 0.996403 0.922134 O\n0.900089 0.615899 0.541152 O\n0.902672 0.883289 0.540105 O\n0.849702 0.121876 0.790346 O\n0.896554 0.388858 0.786980 O\n0.947525 0.099062 0.625315 O\n0.949605 0.397125 0.624556 O\n0.958067 0.731108 0.996193 O\n",
"nsites": 67,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Cr-O",
"density": 3.265626625399472,
"density_atomic": 0.07504005988592521,
"volume": 892.8564303100558,
"volume_molar": 8.02523448029595,
"formula_full": "Cr19 O48",
"formula_reduced": "Cr19O48",
"formula_anonymous": "A19B48",
"energy": -533.5615798,
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"updated_at": "2021-11-28T01:34:28.495000Z",
"spacegroup": 1
},
{
"id": "mp-768527",
"created_at": "2022-09-04T14:39:48.599966Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n9.158360 -0.146645 0.199914\n-0.166037 8.263671 0.022498\n3.812187 4.050863 6.105121\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.368590 0.187972 0.376366 Li\n0.889285 0.932711 0.362567 Li\n0.570342 0.855124 0.279978 Mn\n0.435554 0.138870 0.721382 Mn\n0.047507 0.360192 0.303650 V\n0.954888 0.643506 0.706853 V\n0.248631 0.048142 0.209270 P\n0.248640 0.467071 0.495541 P\n0.253506 0.752710 0.780947 P\n0.752254 0.241599 0.217559 P\n0.754359 0.531518 0.507031 P\n0.751998 0.956770 0.788184 P\n0.096355 0.843098 0.381711 O\n0.266652 0.122510 0.990440 O\n0.182029 0.190880 0.281937 O\n0.186136 0.487933 0.337708 O\n0.103596 0.491498 0.672732 O\n0.109929 0.781136 0.724417 O\n0.411740 0.045176 0.214446 O\n0.267235 0.266778 0.593025 O\n0.422280 0.632524 0.348433 O\n0.181932 0.538896 0.990526 O\n0.270376 0.896914 0.840991 O\n0.425279 0.785389 0.586525 O\n0.574578 0.215634 0.402409 O\n0.736349 0.103019 0.150656 O\n0.821891 0.458993 0.011168 O\n0.579959 0.369854 0.647679 O\n0.746414 0.735748 0.389217 O\n0.586211 0.967202 0.794570 O\n0.890669 0.206463 0.277968 O\n0.897697 0.505366 0.326771 O\n0.818291 0.518057 0.659224 O\n0.823845 0.819976 0.707878 O\n0.736537 0.879712 0.006271 O\n0.900540 0.167007 0.609659 O\n",
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],
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"density_atomic": 0.07918743022952349,
"volume": 454.6176065526382,
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"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
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"updated_at": "2021-11-28T01:34:39.083000Z",
"spacegroup": 1
},
{
"id": "mp-770623",
"created_at": "2022-09-04T14:39:48.668765Z",
"structure_string": "Li4 Ti2 Mn3 V3 O16\n1.0\n-5.884006 0.000000 0.000000\n2.922101 5.258612 0.000000\n-0.055651 -0.506798 -9.601166\nLi Ti Mn V O\n4 2 3 3 16\ndirect\n0.346785 0.687243 0.099000 Li\n0.994830 0.993664 0.009551 Li\n0.999265 0.997733 0.507937 Li\n0.663260 0.327175 0.598978 Li\n0.342317 0.681535 0.501742 Ti\n0.653076 0.323630 0.004117 Ti\n0.164939 0.332996 0.793433 Mn\n0.342749 0.181090 0.289690 Mn\n0.834338 0.175848 0.291159 Mn\n0.155246 0.805656 0.779504 V\n0.651651 0.809220 0.780865 V\n0.836578 0.656324 0.273198 V\n0.158179 0.811149 0.406530 O\n0.477391 0.954700 0.658704 O\n0.348272 0.700613 0.896657 O\n0.989707 0.978483 0.695163 O\n0.997804 0.996886 0.199831 O\n0.656328 0.809830 0.405221 O\n0.036660 0.534728 0.655532 O\n0.499824 0.536667 0.656829 O\n0.829832 0.659852 0.896106 O\n0.163035 0.326724 0.411210 O\n0.536714 0.503142 0.149265 O\n0.971429 0.509361 0.153837 O\n0.676007 0.353578 0.390781 O\n0.333066 0.147565 0.911308 O\n0.528549 0.057379 0.163473 O\n0.811866 0.147229 0.912542 O\n",
"nsites": 28,
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"volume": 297.0764418003678,
"volume_molar": 6.389414817863437,
"formula_full": "Li4 Ti2 Mn3 V3 O16",
"formula_reduced": "Li4Ti2Mn3V3O16",
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"updated_at": "2021-11-28T01:34:41.436000Z",
"spacegroup": 1
},
{
"id": "mp-1235984",
"created_at": "2022-09-04T14:39:48.596361Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n",
"nsites": 23,
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"elements": [
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"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.0091057225149656,
"density_atomic": 0.0812188694658333,
"volume": 283.18542416643106,
"volume_molar": 7.414706458741537,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.3244928,
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"spacegroup": 1
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{
"id": "mp-677649",
"created_at": "2022-09-04T14:39:48.686304Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n4.819669 0.006269 2.766818\n1.611150 4.577220 2.762537\n-0.048822 -0.011586 27.849731\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.236049 0.751603 0.154084 Sr\n0.753604 0.256711 0.045484 La\n0.250027 0.750950 0.348562 La\n0.707682 0.263225 0.256007 La\n0.250369 0.740111 0.551570 La\n0.751216 0.261960 0.446953 La\n0.252542 0.741262 0.750798 La\n0.751579 0.259913 0.647435 La\n0.264078 0.740462 0.948976 La\n0.752150 0.257920 0.847826 La\n0.530073 0.975124 0.202825 Mg\n0.970518 0.526979 0.094853 Ga\n0.999321 0.503228 0.298580 Ga\n0.000047 0.501300 0.499522 Ga\n0.498386 0.996818 0.401854 Ga\n0.000637 0.499897 0.699687 Ga\n0.501365 0.000652 0.599377 Ga\n0.001091 0.501471 0.899086 Ga\n0.502096 0.000962 0.799160 Ga\n0.495369 0.002344 0.000984 Ga\n0.268981 0.186025 0.066217 O\n0.302073 0.692063 0.046246 O\n0.243032 0.183511 0.262863 O\n0.271020 0.727344 0.241738 O\n0.810910 0.713825 0.034031 O\n0.219801 0.296105 0.355609 O\n0.737478 0.288445 0.159070 O\n0.245572 0.164693 0.467343 O\n0.761785 0.833012 0.131090 O\n0.291904 0.705364 0.441231 O\n0.771355 0.674405 0.249755 O\n0.202278 0.296351 0.559471 O\n0.706020 0.284517 0.362174 O\n0.249283 0.166275 0.666935 O\n0.741808 0.827785 0.336413 O\n0.295525 0.703332 0.641528 O\n0.795882 0.697142 0.441721 O\n0.202019 0.294707 0.759799 O\n0.702753 0.295742 0.560032 O\n0.252554 0.168135 0.866122 O\n0.747896 0.834584 0.533470 O\n0.296445 0.702283 0.842265 O\n0.795354 0.702845 0.641134 O\n0.202208 0.287448 0.960248 O\n0.703127 0.296706 0.759358 O\n0.748282 0.832571 0.733627 O\n0.797464 0.704448 0.840188 O\n0.704911 0.298978 0.956966 O\n0.740679 0.831867 0.933210 O\n",
"nsites": 49,
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"elements": [
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"formula_full": "Sr1 La9 Mg1 Ga9 O29",
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}