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{
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"results": [
{
"id": "mp-1653341",
"created_at": "2022-09-04T14:42:54.570434Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.095443 -0.021448 -0.793337\n-0.285093 6.635903 7.132479\n0.889978 -6.287149 5.884384\nLi Mn Co O\n14 8 2 24\ndirect\n0.500024 0.499999 0.333580 Li\n0.499978 0.999985 0.830446 Li\n0.244809 0.241320 0.830431 Li\n0.260674 0.740737 0.335447 Li\n0.755222 0.758668 0.830553 Li\n0.739357 0.259230 0.335493 Li\n0.758077 0.253982 0.996191 Li\n0.763286 0.753385 0.500481 Li\n0.750440 0.748390 0.171069 Li\n0.758430 0.252056 0.667064 Li\n0.249462 0.251636 0.171004 Li\n0.241524 0.747890 0.667129 Li\n0.242086 0.746104 0.996230 Li\n0.236731 0.246535 0.500345 Li\n0.000006 0.499986 0.500583 Mn\n0.000022 0.000029 0.996914 Mn\n0.000033 0.500026 0.166440 Mn\n0.999876 0.999947 0.666292 Mn\n0.500032 0.499975 0.663398 Mn\n0.499996 0.000056 0.161700 Mn\n0.500029 0.500020 0.002980 Mn\n0.499859 0.999913 0.502595 Mn\n0.999973 0.000016 0.336217 Co\n0.000025 0.500003 0.833792 Co\n0.898066 0.615507 0.332954 O\n0.893231 0.113340 0.835559 O\n0.101972 0.384512 0.332935 O\n0.106726 0.886648 0.835591 O\n0.357526 0.606422 0.833422 O\n0.388069 0.114253 0.328295 O\n0.642505 0.393582 0.833422 O\n0.611870 0.885835 0.328324 O\n0.893679 0.616179 0.001163 O\n0.886669 0.119782 0.512450 O\n0.893892 0.614803 0.667217 O\n0.849997 0.109741 0.154903 O\n0.106386 0.383865 0.001170 O\n0.113112 0.880094 0.512458 O\n0.106150 0.385169 0.667212 O\n0.150123 0.890402 0.154922 O\n0.349324 0.111372 0.010573 O\n0.349754 0.608120 0.507697 O\n0.350409 0.608590 0.158792 O\n0.350163 0.110796 0.658704 O\n0.649637 0.391480 0.158741 O\n0.649708 0.889057 0.658811 O\n0.650758 0.888705 0.010657 O\n0.650320 0.391857 0.507651 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
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"density": 4.00535365390563,
"density_atomic": 0.11148432670025596,
"volume": 430.5537955039719,
"volume_molar": 5.401782419327446,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.73786194,
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"updated_at": "2021-11-28T01:35:55.339000Z",
"spacegroup": 3
},
{
"id": "mp-778176",
"created_at": "2022-09-04T14:47:17.669501Z",
"structure_string": "Li2 V12 O14 F10\n1.0\n9.284841 0.000000 0.000000\n0.000000 6.588264 0.000000\n0.000000 6.582751 7.006700\nLi V O F\n2 12 14 10\ndirect\n0.235417 0.506739 0.751422 Li\n0.764583 0.506739 0.251422 Li\n0.497389 0.046725 0.979103 V\n0.999817 0.503395 0.993339 V\n0.829329 0.030595 0.975649 V\n0.171426 0.986549 0.999799 V\n0.170671 0.030595 0.475649 V\n0.828574 0.986549 0.499799 V\n0.502611 0.046725 0.479103 V\n0.326862 0.470145 0.515253 V\n0.673158 0.464083 0.536508 V\n0.000183 0.503395 0.493339 V\n0.326842 0.464083 0.036508 V\n0.673138 0.470145 0.015253 V\n0.328442 0.204242 0.801497 O\n0.663598 0.197583 0.807108 O\n0.164425 0.688217 0.004330 O\n0.833840 0.694595 0.003674 O\n0.166160 0.694595 0.503674 O\n0.835575 0.688217 0.504330 O\n0.671558 0.204242 0.301497 O\n0.336402 0.197583 0.307108 O\n0.836821 0.293705 0.498655 O\n0.160605 0.302062 0.494306 O\n0.503662 0.315756 0.498783 O\n0.163179 0.293705 0.998655 O\n0.839395 0.302062 0.994306 O\n0.496338 0.315756 0.998783 O\n0.498578 0.701224 0.509472 F\n0.332112 0.806420 0.693788 F\n0.663112 0.798602 0.699696 F\n0.003370 0.803382 0.689842 F\n0.667888 0.806420 0.193788 F\n0.336888 0.798602 0.199696 F\n0.005169 0.197925 0.797450 F\n0.994831 0.197925 0.297450 F\n0.501422 0.701224 0.009472 F\n0.996630 0.803382 0.189842 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.025971587150778,
"density_atomic": 0.08865936347776279,
"volume": 428.60673153299837,
"volume_molar": 6.792447547303281,
"formula_full": "Li2 V12 O14 F10",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -304.6396232,
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"updated_at": "2021-11-28T01:38:05.609000Z",
"spacegroup": 7
},
{
"id": "mp-775267",
"created_at": "2022-09-04T14:41:18.204043Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.951731 0.079183 -0.014304\n3.872462 -7.505958 0.001778\n3.979096 2.175958 -13.977541\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.147948 0.255353 0.331906 Li\n0.149527 0.796021 0.132672 Li\n0.151205 0.295172 0.632377 Li\n0.149528 0.724773 0.460327 Li\n0.149956 0.225400 0.961015 Li\n0.148622 0.757471 0.832975 Li\n0.850393 0.242657 0.167785 Li\n0.853308 0.773697 0.038332 Li\n0.849490 0.275113 0.539138 Li\n0.850614 0.703027 0.367823 Li\n0.849497 0.204363 0.868470 Li\n0.851215 0.743485 0.668082 Li\n0.042942 0.977659 0.325735 Mn\n0.562570 0.221901 0.073652 Mn\n0.437654 0.281138 0.424095 Mn\n0.560532 0.721361 0.575986 Mn\n0.045742 0.478571 0.825881 V\n0.435085 0.781720 0.927080 V\n0.954547 0.521378 0.173732 V\n0.952442 0.024711 0.675345 V\n0.251392 0.085818 0.124714 P\n0.250010 0.022789 0.478094 P\n0.252100 0.519181 0.268300 P\n0.249769 0.022535 0.770652 P\n0.249180 0.587717 0.625842 P\n0.250533 0.521063 0.978490 P\n0.748004 0.481359 0.020254 P\n0.748368 0.416215 0.375736 P\n0.753966 0.971798 0.229470 P\n0.749955 0.477083 0.730573 P\n0.745858 0.979468 0.521199 P\n0.749152 0.916178 0.875806 P\n0.099539 0.258671 0.103761 O\n0.196117 0.067861 0.231750 O\n0.097726 0.614991 0.077108 O\n0.097219 0.117551 0.576407 O\n0.099332 0.473021 0.266678 O\n0.426274 0.091597 0.096763 O\n0.266978 0.183040 0.431748 O\n0.199051 0.713744 0.249954 O\n0.193207 0.220485 0.754449 O\n0.263599 0.499918 0.371455 O\n0.425285 0.387098 0.194115 O\n0.098821 0.762122 0.605278 O\n0.266396 0.927990 0.061480 O\n0.261491 0.430483 0.565228 O\n0.583845 0.100013 0.303773 O\n0.193727 0.572029 0.734217 O\n0.189360 0.929990 0.413460 O\n0.188953 0.427035 0.916090 O\n0.749163 0.991977 0.126186 O\n0.579154 0.615482 0.002795 O\n0.577839 0.114904 0.505222 O\n0.095862 0.979039 0.768873 O\n0.732100 0.323007 0.068198 O\n0.574414 0.407415 0.402352 O\n0.423966 0.594223 0.598346 O\n0.262064 0.681277 0.931829 O\n0.910884 0.015630 0.232238 O\n0.417257 0.885631 0.493096 O\n0.419570 0.387239 0.992903 O\n0.263694 0.999197 0.873273 O\n0.806607 0.575655 0.083188 O\n0.807349 0.071407 0.584379 O\n0.804491 0.430966 0.267365 O\n0.420529 0.895376 0.695444 O\n0.729726 0.578246 0.436875 O\n0.733027 0.074980 0.939083 O\n0.899706 0.247075 0.397197 O\n0.580050 0.606894 0.806384 O\n0.739179 0.495120 0.628208 O\n0.809963 0.775001 0.247600 O\n0.805479 0.279646 0.748789 O\n0.728316 0.820648 0.569895 O\n0.578952 0.906742 0.901128 O\n0.903139 0.522812 0.733142 O\n0.901579 0.879251 0.424754 O\n0.900807 0.385427 0.922143 O\n0.805550 0.933619 0.768061 O\n0.901562 0.742305 0.895803 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.8996698429301957,
"density_atomic": 0.08484700880653824,
"volume": 942.8735452820732,
"volume_molar": 7.0976465107110975,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.31015842,
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"updated_at": "2021-11-28T01:35:15.818000Z",
"spacegroup": 1
},
{
"id": "mp-1177557",
"created_at": "2022-09-04T14:40:40.771855Z",
"structure_string": "Li12 Ni8 P12 O48\n1.0\n8.806846 0.000000 0.000000\n0.000000 8.765871 0.000000\n0.000000 8.639540 12.297096\nLi Ni P O\n12 8 12 48\ndirect\n0.934603 0.350097 0.709659 Li\n0.223769 0.029898 0.181057 Li\n0.269034 0.387333 0.815584 Li\n0.769034 0.612667 0.684416 Li\n0.723769 0.970102 0.318943 Li\n0.434603 0.649903 0.790341 Li\n0.565397 0.350097 0.209659 Li\n0.276231 0.029898 0.681057 Li\n0.230966 0.387333 0.315584 Li\n0.730966 0.612667 0.184416 Li\n0.776231 0.970102 0.818943 Li\n0.065397 0.649903 0.290341 Li\n0.456973 0.631817 0.611649 Ni\n0.956973 0.368183 0.888351 Ni\n0.542011 0.124668 0.113584 Ni\n0.042011 0.875332 0.386416 Ni\n0.957989 0.124668 0.613584 Ni\n0.457989 0.875332 0.886416 Ni\n0.043027 0.631817 0.111649 Ni\n0.543027 0.368183 0.388351 Ni\n0.755571 0.538972 0.501266 P\n0.610296 0.255967 0.850280 P\n0.896513 0.961903 0.147487 P\n0.396513 0.038097 0.352513 P\n0.110296 0.744033 0.649720 P\n0.255571 0.461028 0.998734 P\n0.744429 0.538972 0.001266 P\n0.889704 0.255967 0.350280 P\n0.603487 0.961903 0.647487 P\n0.103487 0.038097 0.852513 P\n0.389704 0.744033 0.149720 P\n0.244429 0.461028 0.498734 P\n0.129763 0.617294 0.428009 O\n0.335640 0.479842 0.577375 O\n0.108206 0.212488 0.855851 O\n0.405637 0.900396 0.167362 O\n0.659046 0.557689 0.581736 O\n0.588255 0.166894 0.971971 O\n0.772130 0.341233 0.811137 O\n0.019611 0.914087 0.234654 O\n0.831383 0.736165 0.431750 O\n0.740609 0.986479 0.183887 O\n0.946634 0.135838 0.039014 O\n0.489829 0.413671 0.785800 O\n0.989829 0.586329 0.714200 O\n0.446634 0.864162 0.460986 O\n0.240609 0.013521 0.316113 O\n0.331383 0.263835 0.068250 O\n0.519611 0.085913 0.265346 O\n0.272130 0.658767 0.688863 O\n0.088255 0.833106 0.528029 O\n0.159046 0.442311 0.918264 O\n0.608206 0.787512 0.644149 O\n0.905637 0.099604 0.332638 O\n0.835640 0.520158 0.922625 O\n0.629763 0.382706 0.071991 O\n0.370237 0.617294 0.928009 O\n0.164360 0.479842 0.077375 O\n0.094363 0.900396 0.667362 O\n0.391794 0.212488 0.355851 O\n0.840954 0.557689 0.081736 O\n0.911745 0.166894 0.471971 O\n0.727870 0.341233 0.311137 O\n0.480389 0.914087 0.734654 O\n0.668617 0.736165 0.931750 O\n0.759391 0.986479 0.683887 O\n0.553366 0.135838 0.539014 O\n0.010171 0.413671 0.285800 O\n0.510171 0.586329 0.214200 O\n0.053366 0.864162 0.960986 O\n0.259391 0.013521 0.816113 O\n0.168617 0.263835 0.568250 O\n0.980389 0.085913 0.765346 O\n0.227870 0.658767 0.188863 O\n0.411745 0.833106 0.028029 O\n0.340954 0.442311 0.418264 O\n0.594363 0.099604 0.832638 O\n0.891794 0.787512 0.144149 O\n0.664360 0.520158 0.422625 O\n0.870237 0.382706 0.571991 O\n",
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"elements": [
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],
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"formula_full": "Li12 Ni8 P12 O48",
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"updated_at": "2021-11-28T01:35:07.029000Z",
"spacegroup": 14
},
{
"id": "mp-562127",
"created_at": "2022-09-04T14:39:05.227241Z",
"structure_string": "Sr4 Co8 As8 H16 O40\n1.0\n13.109288 0.000000 0.000000\n0.000000 7.590701 0.000000\n0.000000 3.834848 8.399987\nSr Co As H O\n4 8 8 16 40\ndirect\n0.129859 0.994783 0.256302 Sr\n0.870141 0.005217 0.743698 Sr\n0.370141 0.994783 0.756302 Sr\n0.629859 0.005217 0.243698 Sr\n0.251104 0.507498 0.996252 Co\n0.748896 0.492502 0.003748 Co\n0.500000 0.500000 0.000000 Co\n0.248896 0.507498 0.496252 Co\n0.751104 0.492502 0.503748 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.132662 0.218803 0.830328 As\n0.632662 0.781197 0.669672 As\n0.881524 0.221220 0.318425 As\n0.367338 0.218803 0.330328 As\n0.118476 0.778780 0.681575 As\n0.867338 0.781197 0.169672 As\n0.618476 0.221220 0.818425 As\n0.381524 0.778780 0.181575 As\n0.415086 0.107208 0.102816 H\n0.874894 0.442180 0.790593 H\n0.915086 0.892792 0.397184 H\n0.872554 0.678424 0.606703 H\n0.872266 0.241897 0.961794 H\n0.584914 0.892792 0.897184 H\n0.127734 0.758103 0.038206 H\n0.125106 0.557820 0.209407 H\n0.372554 0.321576 0.893297 H\n0.627734 0.241897 0.461794 H\n0.627446 0.678424 0.106703 H\n0.372266 0.758103 0.538206 H\n0.084914 0.107208 0.602816 H\n0.374894 0.557820 0.709407 H\n0.625106 0.442180 0.290593 H\n0.127446 0.321576 0.393297 H\n0.861537 0.003642 0.014378 O\n0.138463 0.996358 0.985622 O\n0.272428 0.756774 0.288090 O\n0.376568 0.452398 0.888010 O\n0.623432 0.547602 0.111990 O\n0.258218 0.267188 0.213857 O\n0.887989 0.970995 0.455185 O\n0.638463 0.003642 0.514378 O\n0.968376 0.770047 0.296350 O\n0.992772 0.256443 0.212357 O\n0.122799 0.677142 0.546350 O\n0.376870 0.386461 0.413284 O\n0.377201 0.677142 0.046350 O\n0.622799 0.322858 0.953650 O\n0.124809 0.612265 0.085032 O\n0.241782 0.267188 0.713857 O\n0.492772 0.743557 0.287643 O\n0.876568 0.547602 0.611990 O\n0.624809 0.387735 0.414968 O\n0.875191 0.387735 0.914968 O\n0.112011 0.029005 0.544815 O\n0.123130 0.386461 0.913284 O\n0.758218 0.732812 0.286143 O\n0.612011 0.970995 0.955185 O\n0.877201 0.322858 0.453650 O\n0.387989 0.029005 0.044815 O\n0.375191 0.612265 0.585032 O\n0.007228 0.743557 0.787643 O\n0.772428 0.243226 0.211910 O\n0.876870 0.613539 0.086716 O\n0.727572 0.243226 0.711910 O\n0.227572 0.756774 0.788090 O\n0.361537 0.996358 0.485622 O\n0.741782 0.732812 0.786143 O\n0.623130 0.613539 0.586716 O\n0.031624 0.229953 0.703650 O\n0.507228 0.256443 0.712357 O\n0.123432 0.452398 0.388010 O\n0.531624 0.770047 0.796350 O\n0.468376 0.229953 0.203650 O\n",
"nsites": 76,
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"As",
"H",
"O"
],
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"density_atomic": 0.09092304859257598,
"volume": 835.8716648465472,
"volume_molar": 6.623337925001909,
"formula_full": "Sr4 Co8 As8 H16 O40",
"formula_reduced": "SrCo2As2(H2O5)2",
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"energy": -486.29850911,
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},
{
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"id": "mp-1250185",
"created_at": "2022-09-04T14:46:32.624073Z",
"structure_string": "Ca8 Mn8 Si12 O48\n1.0\n-6.006641 6.006641 5.939744\n6.006641 -6.006641 5.939744\n6.006641 6.006641 -5.939744\nCa Mn Si O\n8 8 12 48\ndirect\n0.875000 0.004180 0.629180 Ca\n0.375000 0.245820 0.370820 Ca\n0.254180 0.125000 0.629180 Ca\n0.495820 0.625000 0.370820 Ca\n0.375000 0.745820 0.870820 Ca\n0.875000 0.504180 0.129180 Ca\n0.995820 0.625000 0.870820 Ca\n0.754180 0.125000 0.129180 Ca\n0.125000 0.875000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.125000 0.375000 0.250000 Mn\n0.625000 0.375000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.875000 0.750000 Mn\n0.500000 0.500000 0.000000 Si\n0.000442 0.125000 0.375442 Si\n0.000000 0.000000 0.000000 Si\n0.375000 0.999558 0.124558 Si\n0.250000 0.750000 0.500000 Si\n0.375000 0.499558 0.624558 Si\n0.875000 0.250442 0.875442 Si\n0.500442 0.125000 0.875442 Si\n0.875000 0.750442 0.375442 Si\n0.249558 0.625000 0.124558 Si\n0.750000 0.250000 0.500000 Si\n0.749558 0.625000 0.624558 Si\n0.713796 0.065978 0.446081 O\n0.615598 0.482322 0.438980 O\n0.134402 0.073381 0.366724 O\n0.318586 0.986282 0.252298 O\n0.016016 0.263718 0.832304 O\n0.517715 0.463796 0.147819 O\n0.315978 0.369897 0.852181 O\n0.732322 0.793342 0.366724 O\n0.433713 0.766016 0.252298 O\n0.426619 0.365598 0.633276 O\n0.236282 0.483984 0.167696 O\n0.017678 0.884402 0.561020 O\n0.513718 0.181414 0.747702 O\n0.316287 0.068586 0.832304 O\n0.323381 0.456658 0.438980 O\n0.036204 0.982285 0.852181 O\n0.043342 0.176619 0.561020 O\n0.130103 0.184022 0.147819 O\n0.431414 0.183713 0.167696 O\n0.619897 0.267715 0.553919 O\n0.017715 0.869897 0.053919 O\n0.706658 0.767678 0.633276 O\n0.733984 0.066287 0.747702 O\n0.232285 0.880103 0.446081 O\n0.536204 0.684022 0.053919 O\n0.634402 0.267678 0.061020 O\n0.115598 0.676619 0.133276 O\n0.931414 0.763718 0.247702 O\n0.233984 0.486282 0.667696 O\n0.732285 0.286204 0.352181 O\n0.934022 0.380103 0.647819 O\n0.517678 0.956658 0.133276 O\n0.816287 0.983984 0.247702 O\n0.823381 0.384402 0.866724 O\n0.013718 0.266016 0.332304 O\n0.232322 0.865598 0.938980 O\n0.736282 0.568586 0.752298 O\n0.933713 0.681414 0.667696 O\n0.926619 0.293342 0.061020 O\n0.213796 0.767715 0.647819 O\n0.206658 0.573381 0.938980 O\n0.119897 0.565978 0.352181 O\n0.818586 0.566287 0.332304 O\n0.630103 0.482285 0.946081 O\n0.815978 0.963796 0.946081 O\n0.543342 0.982322 0.866724 O\n0.516016 0.683713 0.752298 O\n0.434022 0.786204 0.553919 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.612984513783998,
"density_atomic": 0.08865893724630589,
"volume": 857.2175841546833,
"volume_molar": 6.792480202271907,
"formula_full": "Ca8 Mn8 Si12 O48",
"formula_reduced": "Ca2Mn2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -606.2865062000001,
"energy_per_atom": -7.97745402894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.9665062,
"band_gap": 1.0448,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.771000Z",
"spacegroup": 142
}
]
}