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{
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{
"id": "mp-569100",
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"structure_string": "La3 Rh9\n1.0\n9.093384 -2.690025 0.000000\n9.093384 2.690025 0.000000\n8.297615 0.000000 4.590800\nLa Rh\n3 9\ndirect\n0.138501 0.138501 0.138501 La\n0.000000 0.000000 0.000000 La\n0.861499 0.861499 0.861499 La\n0.419454 0.419454 0.917398 Rh\n0.419454 0.917398 0.419454 Rh\n0.082602 0.580546 0.580546 Rh\n0.580546 0.580546 0.082602 Rh\n0.917398 0.419454 0.419454 Rh\n0.580546 0.082602 0.580546 Rh\n0.332382 0.332382 0.332382 Rh\n0.667618 0.667618 0.667618 Rh\n0.500000 0.500000 0.500000 Rh\n",
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"spacegroup": 166
},
{
"id": "mp-972837",
"created_at": "2022-09-04T14:39:48.249598Z",
"structure_string": "Si1 Bi3\n1.0\n0.000000 3.823620 3.823620\n3.823620 0.000000 3.823620\n3.823620 3.823620 0.000000\nSi Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Bi\n",
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"formula_full": "Si1 Bi3",
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"updated_at": "2021-11-28T01:34:31.100000Z",
"spacegroup": 225
},
{
"id": "mp-1373303",
"created_at": "2022-09-04T14:39:43.099280Z",
"structure_string": "Li4 V4 F14\n1.0\n6.333172 0.000000 0.000000\n-2.076719 6.348073 0.000000\n-0.986867 -3.240675 6.815221\nLi V F\n4 4 14\ndirect\n0.085909 0.357901 0.817973 Li\n0.332621 0.648137 0.110324 Li\n0.667379 0.351863 0.889676 Li\n0.914091 0.642099 0.182027 Li\n0.230508 0.155483 0.577814 V\n0.361938 0.070875 0.262018 V\n0.638062 0.929125 0.737982 V\n0.769492 0.844517 0.422186 V\n0.120657 0.425247 0.344014 F\n0.195875 0.872035 0.115221 F\n0.096226 0.976570 0.386657 F\n0.343753 0.856521 0.812951 F\n0.256925 0.367054 0.065129 F\n0.334729 0.312959 0.758474 F\n0.515162 0.213585 0.484204 F\n0.484838 0.786415 0.515796 F\n0.665271 0.687041 0.241526 F\n0.743075 0.632946 0.934871 F\n0.656247 0.143479 0.187049 F\n0.903774 0.023430 0.613343 F\n0.804125 0.127965 0.884779 F\n0.879343 0.574753 0.655986 F\n",
"nsites": 22,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.01512774656628,
"density_atomic": 0.08029334336784229,
"volume": 273.9953161398814,
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"formula_full": "Li4 V4 F14",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy": -71.46404877,
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"updated_at": "2021-11-28T01:34:35.354000Z",
"spacegroup": 2
},
{
"id": "mp-1078947",
"created_at": "2022-09-04T14:39:43.130601Z",
"structure_string": "Nd2 Al4 Au4\n1.0\n4.463168 0.000000 0.000000\n0.000000 4.463168 0.000000\n0.000000 0.000000 10.381658\nNd Al Au\n2 4 4\ndirect\n0.000000 0.500000 0.248607 Nd\n0.500000 0.000000 0.751393 Nd\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.871318 Al\n0.500000 0.000000 0.128682 Al\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.500000 0.629876 Au\n0.500000 0.000000 0.370124 Au\n",
"nsites": 10,
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"elements": [
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"Al",
"Au"
],
"chemical_system": "Al-Au-Nd",
"density": 9.509309799076503,
"density_atomic": 0.048355604055156126,
"volume": 206.8012631709376,
"volume_molar": 12.453863161611899,
"formula_full": "Nd2 Al4 Au4",
"formula_reduced": "Nd(AlAu)2",
"formula_anonymous": "AB2C2",
"energy": -45.08623248,
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"updated_at": "2021-11-28T01:34:31.865000Z",
"spacegroup": 129
},
{
"id": "mp-13398",
"created_at": "2022-09-04T14:39:48.247748Z",
"structure_string": "Yb1 Mn2 Si2\n1.0\n-1.964760 1.964760 5.171000\n1.964760 -1.964760 5.171000\n1.964760 1.964760 -5.171000\nYb Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.623263 0.623263 0.000000 Si\n0.376737 0.376737 0.000000 Si\n",
"nsites": 5,
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"elements": [
"Yb",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Yb",
"density": 7.05191076191353,
"density_atomic": 0.0626204896946652,
"volume": 79.8460699425984,
"volume_molar": 9.616885446542653,
"formula_full": "Yb1 Mn2 Si2",
"formula_reduced": "Yb(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -32.898410719999994,
"energy_per_atom": -6.579682143999999,
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"energy_uncorrected": -33.04041072,
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"updated_at": "2021-11-28T01:34:26.014000Z",
"spacegroup": 139
},
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
"nsites": 156,
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"elements": [
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"Mn",
"O"
],
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"density": 4.149651448493413,
"density_atomic": 0.08693700175587253,
"volume": 1794.4028071966757,
"volume_molar": 6.927016849408667,
"formula_full": "Ca32 Ti4 Mn28 O92",
"formula_reduced": "Ca8TiMn7O23",
"formula_anonymous": "AB7C8D23",
"energy": -1219.15139946,
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"updated_at": "2021-11-28T01:34:25.900000Z",
"spacegroup": 1
},
{
"id": "mp-1207293",
"created_at": "2022-09-04T14:39:48.222644Z",
"structure_string": "U2 Cl2 O1\n1.0\n3.369407 0.000000 0.000000\n0.000000 3.369407 0.000000\n0.000000 0.000000 12.395748\nU Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.166081 U\n0.500000 0.500000 0.833919 U\n0.500000 0.500000 0.635164 Cl\n0.500000 0.500000 0.364836 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 140.727731246631,
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"formula_full": "U2 Cl2 O1",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:34:44.117000Z",
"spacegroup": 123
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{
"id": "mp-570356",
"created_at": "2022-09-04T14:39:43.492618Z",
"structure_string": "Ca20 Ir4\n1.0\n6.799129 0.000000 0.000000\n0.000000 7.645396 0.000000\n0.000000 0.000000 15.778806\nCa Ir\n20 4\ndirect\n0.153448 0.093680 0.250000 Ca\n0.857666 0.192457 0.566578 Ca\n0.846552 0.906320 0.750000 Ca\n0.823261 0.466022 0.145032 Ca\n0.176739 0.533978 0.645032 Ca\n0.357666 0.307543 0.066578 Ca\n0.346552 0.593680 0.250000 Ca\n0.823261 0.466022 0.354968 Ca\n0.323261 0.033978 0.854968 Ca\n0.142334 0.807543 0.066578 Ca\n0.642334 0.692457 0.566578 Ca\n0.676739 0.966022 0.354968 Ca\n0.642334 0.692457 0.933422 Ca\n0.323261 0.033978 0.645032 Ca\n0.142334 0.807543 0.433422 Ca\n0.653448 0.406320 0.750000 Ca\n0.176739 0.533978 0.854968 Ca\n0.357666 0.307543 0.433422 Ca\n0.676739 0.966022 0.145032 Ca\n0.857666 0.192457 0.933422 Ca\n0.036160 0.239461 0.750000 Ir\n0.463840 0.739461 0.750000 Ir\n0.536160 0.260539 0.250000 Ir\n0.963840 0.760539 0.250000 Ir\n",
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"elements": [
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{
"id": "mp-1226385",
"created_at": "2022-09-04T14:39:49.132205Z",
"structure_string": "Cr2 Fe2 Ge4\n1.0\n4.710230 0.000000 0.000000\n0.000000 4.726466 0.000000\n0.000000 0.007175 4.738864\nCr Fe Ge\n2 2 4\ndirect\n0.636746 0.630896 0.890806 Cr\n0.136746 0.369104 0.109194 Cr\n0.364864 0.861850 0.384368 Fe\n0.864864 0.138150 0.615632 Fe\n0.342599 0.339803 0.589956 Ge\n0.842599 0.660197 0.410044 Ge\n0.655791 0.154179 0.096274 Ge\n0.155791 0.845821 0.903726 Ge\n",
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},
{
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"structure_string": "Mg2 Mn3 Co1 S8\n1.0\n6.227763 0.002917 3.591140\n2.081349 5.857242 3.586601\n0.003432 -0.003184 7.176393\nMg Mn Co S\n2 3 1 8\ndirect\n0.876347 0.876117 0.876294 Mg\n0.123687 0.123881 0.123685 Mg\n0.499956 0.500017 0.999991 Mn\n0.999987 0.500004 0.500013 Mn\n0.500025 0.999973 0.500039 Mn\n0.500010 0.500000 0.499988 Co\n0.738290 0.738642 0.738722 S\n0.271459 0.271016 0.706043 S\n0.271571 0.706021 0.270760 S\n0.706171 0.271278 0.270946 S\n0.728406 0.293966 0.729252 S\n0.293858 0.728684 0.729064 S\n0.261675 0.261403 0.261270 S\n0.728560 0.728993 0.293935 S\n",
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"formula_full": "Mg2 Mn3 Co1 S8",
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{
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"structure_string": "Rb2 In2 Cl6\n1.0\n6.665277 -3.849325 0.000000\n6.665277 3.849325 0.000000\n4.442218 0.000000 6.285691\nRb In Cl\n2 2 6\ndirect\n0.732393 0.732393 0.732393 Rb\n0.232393 0.232393 0.232393 Rb\n0.995433 0.995433 0.995433 In\n0.495433 0.495433 0.495433 In\n0.750155 0.192754 0.300764 Cl\n0.192754 0.300764 0.750155 Cl\n0.300764 0.750155 0.192754 Cl\n0.800764 0.692754 0.250155 Cl\n0.250155 0.800764 0.692754 Cl\n0.692754 0.250155 0.800764 Cl\n",
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],
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"formula_full": "Rb2 In2 Cl6",
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"spacegroup": 161
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{
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"structure_string": "Zn2 Sn2 As4\n1.0\n-2.973522 2.973522 5.965858\n2.973522 -2.973522 5.965858\n2.973522 2.973522 -5.965858\nZn Sn As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.101429 0.125000 0.476429 As\n0.648571 0.625000 0.523571 As\n0.875000 0.351429 0.976429 As\n0.375000 0.898571 0.023571 As\n",
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"density": 5.256554736089127,
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"volume": 210.9964825669342,
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"formula_full": "Zn2 Sn2 As4",
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]
}