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{
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{
"id": "mp-1111035",
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"structure_string": "Rb2 Lu1 Cu1 Cl6\n1.0\n0.000000 5.160760 5.160760\n5.160760 0.000000 5.160760\n5.160760 5.160760 0.000000\nRb Lu Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.749435 0.250565 0.250565 Cl\n0.250565 0.250565 0.749435 Cl\n0.250565 0.749435 0.749435 Cl\n0.250565 0.749435 0.250565 Cl\n0.749435 0.250565 0.749435 Cl\n0.749435 0.749435 0.250565 Cl\n",
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{
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"structure_string": "Cr4 As4\n1.0\n3.567259 0.000000 0.000000\n0.000000 5.688791 0.000000\n0.000000 0.000000 6.286673\nCr As\n4 4\ndirect\n0.250000 0.501724 0.716701 Cr\n0.750000 0.498276 0.283299 Cr\n0.250000 0.001724 0.783299 Cr\n0.750000 0.998276 0.216701 Cr\n0.250000 0.714951 0.079842 As\n0.750000 0.285049 0.920158 As\n0.250000 0.214951 0.420158 As\n0.750000 0.785049 0.579842 As\n",
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"volume": 127.5779126109321,
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"spacegroup": 62
},
{
"id": "mp-1094489",
"created_at": "2022-09-04T14:42:07.076809Z",
"structure_string": "Mg4 Zn2\n1.0\n1.554997 5.581139 0.000000\n-1.554997 5.581139 0.000000\n0.000000 2.030645 6.886748\nMg Zn\n4 2\ndirect\n0.142706 0.142706 0.963667 Mg\n0.530181 0.530181 0.683935 Mg\n0.469819 0.469819 0.316065 Mg\n0.857294 0.857294 0.036333 Mg\n0.803453 0.803453 0.638320 Zn\n0.196547 0.196547 0.361680 Zn\n",
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],
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"formula_full": "Mg4 Zn2",
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"spacegroup": 12
},
{
"id": "mp-1213971",
"created_at": "2022-09-04T14:42:07.076765Z",
"structure_string": "Ca4 V4 Cu4 H4 O20\n1.0\n5.857964 0.000000 0.000000\n0.000000 7.443048 0.000000\n0.000000 0.000000 9.533743\nCa V Cu H O\n4 4 4 4 20\ndirect\n0.477971 0.129403 0.319298 Ca\n0.022029 0.870597 0.819298 Ca\n0.522029 0.629403 0.180702 Ca\n0.977971 0.370597 0.680702 Ca\n0.012261 0.383364 0.336583 V\n0.487739 0.616636 0.836583 V\n0.987739 0.883364 0.163417 V\n0.512261 0.116636 0.663417 V\n0.253713 0.253173 0.998579 Cu\n0.246287 0.746827 0.498579 Cu\n0.746287 0.753173 0.501421 Cu\n0.753713 0.246827 0.001421 Cu\n0.987935 0.512995 0.982941 H\n0.512065 0.487005 0.482941 H\n0.012065 0.012995 0.517059 H\n0.487935 0.987005 0.017059 H\n0.069753 0.202600 0.444214 O\n0.430247 0.797400 0.944214 O\n0.930247 0.702600 0.055786 O\n0.569753 0.297400 0.555786 O\n0.247466 0.395190 0.226266 O\n0.252534 0.604810 0.726266 O\n0.752534 0.895190 0.273734 O\n0.747466 0.104810 0.773734 O\n0.007521 0.067504 0.041259 O\n0.492479 0.932496 0.541259 O\n0.992479 0.567504 0.458741 O\n0.507521 0.432496 0.958741 O\n0.499821 0.105941 0.067121 O\n0.000179 0.894059 0.567121 O\n0.500179 0.605941 0.432879 O\n0.999821 0.394059 0.932879 O\n0.257943 0.139509 0.755483 O\n0.242057 0.860491 0.255483 O\n0.742057 0.639509 0.744517 O\n0.757943 0.360491 0.244517 O\n",
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"elements": [
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],
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"density": 3.7641673489053242,
"density_atomic": 0.08660471604342139,
"volume": 415.68175088699,
"volume_molar": 6.953594486679746,
"formula_full": "Ca4 V4 Cu4 H4 O20",
"formula_reduced": "CaVCuHO5",
"formula_anonymous": "ABCDE5",
"energy": -251.83410966,
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"updated_at": "2021-11-28T01:35:35.033000Z",
"spacegroup": 19
},
{
"id": "mp-1204321",
"created_at": "2022-09-04T14:42:47.365324Z",
"structure_string": "K8 Ca4 V16 H56 O76\n1.0\n8.081357 0.000000 0.000000\n0.000000 14.897720 0.000000\n-5.860176 0.000000 15.468355\nK Ca V H O\n8 4 16 56 76\ndirect\n0.358580 0.317343 0.702560 K\n0.358580 0.182657 0.202560 K\n0.641420 0.682657 0.297440 K\n0.641420 0.817343 0.797440 K\n0.343494 0.061110 0.697276 K\n0.343494 0.438890 0.197276 K\n0.656506 0.938890 0.302724 K\n0.656506 0.561110 0.802724 K\n0.884463 0.184547 0.781109 Ca\n0.884463 0.315453 0.281109 Ca\n0.115537 0.815453 0.218891 Ca\n0.115537 0.684547 0.718891 Ca\n0.614528 0.438701 0.578506 V\n0.614528 0.061299 0.078506 V\n0.385472 0.561299 0.421494 V\n0.385472 0.938701 0.921494 V\n0.614513 0.186851 0.578654 V\n0.614513 0.313149 0.078654 V\n0.385487 0.813149 0.421346 V\n0.385487 0.686851 0.921346 V\n0.380245 0.063097 0.425066 V\n0.380245 0.436903 0.925066 V\n0.619755 0.936903 0.574934 V\n0.619755 0.563097 0.074934 V\n0.372698 0.313083 0.430626 V\n0.372698 0.186917 0.930626 V\n0.627302 0.686917 0.569374 V\n0.627302 0.813083 0.069374 V\n0.950112 0.355670 0.699000 H\n0.950112 0.144330 0.199000 H\n0.049888 0.644330 0.301000 H\n0.049888 0.855670 0.801000 H\n0.066094 0.360966 0.799240 H\n0.066094 0.139034 0.299240 H\n0.933906 0.639034 0.200760 H\n0.933906 0.860966 0.700760 H\n0.950300 0.013571 0.698138 H\n0.950300 0.486429 0.198138 H\n0.049700 0.986429 0.301862 H\n0.049700 0.513571 0.801862 H\n0.067150 0.008952 0.798316 H\n0.067150 0.491048 0.298316 H\n0.932850 0.991048 0.201684 H\n0.932850 0.508952 0.701684 H\n0.788400 0.025905 0.885505 H\n0.788400 0.474095 0.385505 H\n0.211600 0.974095 0.114495 H\n0.211600 0.525905 0.614495 H\n0.646961 0.105413 0.863634 H\n0.646961 0.394587 0.363634 H\n0.353039 0.894587 0.136366 H\n0.353039 0.605413 0.636366 H\n0.772676 0.342038 0.878358 H\n0.772676 0.157962 0.378358 H\n0.227324 0.657962 0.121642 H\n0.227324 0.842038 0.621642 H\n0.637786 0.258792 0.859644 H\n0.637786 0.241208 0.359644 H\n0.362214 0.741208 0.140356 H\n0.362214 0.758792 0.640356 H\n0.023985 0.198149 0.580371 H\n0.023985 0.301851 0.080371 H\n0.976015 0.801851 0.419629 H\n0.976015 0.698149 0.919629 H\n0.134948 0.212328 0.519973 H\n0.134948 0.287672 0.019973 H\n0.865052 0.787672 0.480027 H\n0.865052 0.712328 0.980027 H\n0.011074 0.420447 0.568320 H\n0.011074 0.079553 0.068320 H\n0.988926 0.579553 0.431680 H\n0.988926 0.920447 0.931680 H\n0.130962 0.407618 0.510677 H\n0.130962 0.092382 0.010677 H\n0.869038 0.592382 0.489323 H\n0.869038 0.907618 0.989323 H\n0.017312 0.939465 0.577709 H\n0.017312 0.560535 0.077709 H\n0.982688 0.060535 0.422291 H\n0.982688 0.439465 0.922291 H\n0.121805 0.942391 0.512416 H\n0.121805 0.557609 0.012416 H\n0.878195 0.057609 0.487584 H\n0.878195 0.442391 0.987584 H\n0.415114 0.437881 0.463129 O\n0.415114 0.062119 0.963129 O\n0.584886 0.562119 0.536871 O\n0.584886 0.937881 0.036871 O\n0.554744 0.312573 0.549381 O\n0.554744 0.187427 0.049381 O\n0.445256 0.687427 0.450619 O\n0.445256 0.812573 0.950619 O\n0.840207 0.431051 0.611512 O\n0.840207 0.068949 0.111512 O\n0.159793 0.568949 0.388488 O\n0.159793 0.931051 0.888488 O\n0.563186 0.448438 0.666183 O\n0.563186 0.051562 0.166183 O\n0.436814 0.551562 0.333817 O\n0.436814 0.948438 0.833817 O\n0.416080 0.187227 0.463294 O\n0.416080 0.312773 0.963294 O\n0.583920 0.812773 0.536706 O\n0.583920 0.687227 0.036706 O\n0.834080 0.190772 0.604758 O\n0.834080 0.309228 0.104758 O\n0.165920 0.809228 0.395242 O\n0.165920 0.690772 0.895242 O\n0.573592 0.062362 0.542103 O\n0.573592 0.437638 0.042103 O\n0.426408 0.937638 0.457897 O\n0.426408 0.562362 0.957897 O\n0.585731 0.181589 0.674747 O\n0.585731 0.318411 0.174747 O\n0.414269 0.818411 0.325253 O\n0.414269 0.681589 0.825253 O\n0.436515 0.066370 0.338525 O\n0.436515 0.433630 0.838525 O\n0.563485 0.933630 0.661475 O\n0.563485 0.566370 0.161475 O\n0.152747 0.059750 0.389495 O\n0.152747 0.440250 0.889495 O\n0.847253 0.940250 0.610505 O\n0.847253 0.559750 0.110505 O\n0.150583 0.313565 0.404042 O\n0.150583 0.186435 0.904042 O\n0.849417 0.686435 0.595958 O\n0.849417 0.813565 0.095958 O\n0.433008 0.313398 0.342791 O\n0.433008 0.186602 0.842791 O\n0.566992 0.686602 0.657209 O\n0.566992 0.813398 0.157209 O\n0.019644 0.318825 0.749889 O\n0.019644 0.181175 0.249889 O\n0.980356 0.681175 0.250111 O\n0.980356 0.818825 0.750111 O\n0.019045 0.050985 0.748792 O\n0.019045 0.449015 0.248792 O\n0.980955 0.949015 0.251208 O\n0.980955 0.550985 0.751208 O\n0.756204 0.085397 0.856368 O\n0.756204 0.414603 0.356368 O\n0.243796 0.914603 0.143632 O\n0.243796 0.585397 0.643632 O\n0.737296 0.284382 0.846279 O\n0.737296 0.215618 0.346279 O\n0.262704 0.715618 0.153721 O\n0.262704 0.784382 0.653721 O\n0.144861 0.193252 0.577895 O\n0.144861 0.306748 0.077895 O\n0.855139 0.806748 0.422105 O\n0.855139 0.693252 0.922105 O\n0.134365 0.423100 0.568675 O\n0.134365 0.076900 0.068675 O\n0.865635 0.576900 0.431325 O\n0.865635 0.923100 0.931325 O\n0.138561 0.942175 0.573635 O\n0.138561 0.557825 0.073635 O\n0.861439 0.057825 0.426365 O\n0.861439 0.442175 0.926365 O\n",
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"formula_full": "K8 Ca4 V16 H56 O76",
"formula_reduced": "K2CaV4H14O19",
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"updated_at": "2021-11-28T01:35:52.697000Z",
"spacegroup": 14
},
{
"id": "mp-1101521",
"created_at": "2022-09-04T14:42:06.888391Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n4.813609 0.000000 0.000000\n-2.355050 7.682572 0.000000\n-0.046335 -2.759250 8.257986\nLi Fe P O\n2 2 4 14\ndirect\n0.129732 0.094583 0.448017 Li\n0.461570 0.092428 0.949649 Li\n0.623094 0.512347 0.051737 Fe\n0.390263 0.514723 0.553407 Fe\n0.228546 0.705548 0.297077 P\n0.770641 0.300344 0.690655 P\n0.034825 0.303066 0.188548 P\n0.972574 0.701761 0.794432 P\n0.449793 0.691745 0.171472 O\n0.819051 0.680599 0.944157 O\n0.286226 0.314074 0.077729 O\n0.759949 0.152098 0.119496 O\n0.151941 0.316875 0.359252 O\n0.338513 0.686738 0.454177 O\n0.951559 0.502367 0.212999 O\n0.754953 0.691589 0.659736 O\n0.527850 0.315307 0.582577 O\n0.256871 0.848512 0.825503 O\n0.893504 0.148673 0.618698 O\n0.051689 0.498984 0.716177 O\n0.672344 0.312350 0.861508 O\n0.093771 0.853807 0.316320 O\n",
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{
"id": "mp-1077469",
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"structure_string": "Li3 Gd1 Bi2\n1.0\n2.347671 -4.066285 0.000000\n2.347671 4.066285 0.000000\n0.000000 0.000000 7.366530\nLi Gd Bi\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.649943 Li\n0.333333 0.666667 0.350057 Li\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.247845 Bi\n0.333333 0.666667 0.752155 Bi\n",
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{
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}