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{
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"results": [
{
"id": "mp-1177408",
"created_at": "2022-09-04T14:46:12.724136Z",
"structure_string": "Li4 Fe5 Sb1 O12\n1.0\n4.506165 2.593709 0.000000\n-4.506165 2.593709 0.000000\n0.000000 0.772995 10.390616\nLi Fe Sb O\n4 5 1 12\ndirect\n0.473477 0.135509 0.713901 Li\n0.864491 0.526523 0.286099 Li\n0.135509 0.473477 0.713901 Li\n0.526523 0.864491 0.286099 Li\n0.836836 0.163164 0.500000 Fe\n0.665423 0.334577 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.334577 0.665423 0.000000 Fe\n0.163164 0.836836 0.500000 Fe\n0.000000 0.000000 0.000000 Sb\n0.645156 0.985221 0.096845 O\n0.014779 0.354844 0.903155 O\n0.527290 0.181584 0.391807 O\n0.818416 0.472710 0.608193 O\n0.163476 0.163476 0.607682 O\n0.327489 0.327489 0.093407 O\n0.672511 0.672511 0.906593 O\n0.836524 0.836524 0.392318 O\n0.181584 0.527290 0.391807 O\n0.472710 0.818416 0.608193 O\n0.985221 0.645156 0.096845 O\n0.354844 0.014779 0.903155 O\n",
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"formula_full": "Li4 Fe5 Sb1 O12",
"formula_reduced": "Li4Fe5SbO12",
"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "mp-26995",
"created_at": "2022-09-04T14:46:12.732412Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n8.123492 0.000000 0.000000\n0.000000 4.868697 0.000000\n0.000000 2.220864 6.634830\nLi Co P O\n2 2 4 14\ndirect\n0.362187 0.177592 0.330824 Li\n0.862187 0.822408 0.669176 Li\n0.999225 0.216743 0.267865 Co\n0.499225 0.783257 0.732135 Co\n0.787524 0.786159 0.085085 P\n0.681425 0.399330 0.479725 P\n0.287524 0.213841 0.914915 P\n0.181425 0.600670 0.520275 P\n0.154054 0.399605 0.752213 O\n0.848826 0.248887 0.492309 O\n0.178985 0.400597 0.389624 O\n0.198042 0.130284 0.116632 O\n0.038530 0.814964 0.481647 O\n0.330986 0.943999 0.856649 O\n0.538530 0.185036 0.518353 O\n0.830986 0.056001 0.143351 O\n0.654054 0.600395 0.247787 O\n0.678985 0.599403 0.610376 O\n0.698042 0.869716 0.883368 O\n0.440376 0.396574 0.917731 O\n0.348826 0.751113 0.507691 O\n0.940376 0.603426 0.082269 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0351118105053807,
"density_atomic": 0.08383731801791393,
"volume": 262.41297455745365,
"volume_molar": 7.183126681978566,
"formula_full": "Li2 Co2 P4 O14",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -159.93834583,
"energy_per_atom": -7.269924810454546,
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"updated_at": "2021-11-28T01:37:26.452000Z",
"spacegroup": 4
},
{
"id": "mp-1367663",
"created_at": "2022-09-04T14:46:12.743928Z",
"structure_string": "Li5 Ni3 Sn2 O10\n1.0\n5.186833 0.000000 0.000000\n-0.989794 5.120148 0.000000\n-1.552734 -2.823686 7.297841\nLi Ni Sn O\n5 3 2 10\ndirect\n0.222045 0.511626 0.393904 Li\n0.416830 0.496304 0.798328 Li\n0.500000 0.000000 0.500000 Li\n0.583170 0.503696 0.201672 Li\n0.777955 0.488374 0.606096 Li\n0.000000 0.500000 0.000000 Ni\n0.701027 0.995000 0.901083 Ni\n0.298973 0.005000 0.098917 Ni\n0.105270 0.010064 0.699017 Sn\n0.894730 0.989936 0.300983 Sn\n0.052470 0.235908 0.855407 O\n0.332033 0.754078 0.948425 O\n0.139944 0.766083 0.546093 O\n0.222644 0.260598 0.224304 O\n0.459789 0.231231 0.664069 O\n0.540211 0.768769 0.335931 O\n0.777356 0.739402 0.775696 O\n0.860056 0.233917 0.453907 O\n0.667967 0.245922 0.051575 O\n0.947530 0.764092 0.144593 O\n",
"nsites": 20,
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"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.210936309879988,
"density_atomic": 0.10319313790724112,
"volume": 193.81133673808546,
"volume_molar": 5.835795753602549,
"formula_full": "Li5 Ni3 Sn2 O10",
"formula_reduced": "Li5Ni3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -87.83134554,
"energy_per_atom": -4.391567277,
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"band_gap": 0.0868000000000002,
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"updated_at": "2021-11-28T01:37:23.668000Z",
"spacegroup": 2
},
{
"id": "mp-1211770",
"created_at": "2022-09-04T14:46:12.825160Z",
"structure_string": "K1 Cd1 Au3 C6 N6\n1.0\n-3.641445 -6.307169 0.000000\n-3.641445 6.307169 0.000000\n0.000000 0.000000 -8.042724\nK Cd Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 K\n0.000000 0.000000 0.000000 Cd\n0.504494 0.008989 0.500000 Au\n0.504494 0.495506 0.500000 Au\n0.991011 0.495506 0.500000 Au\n0.995781 0.352002 0.709011 C\n0.356222 0.004219 0.709011 C\n0.356222 0.352002 0.290989 C\n0.647998 0.643778 0.709011 C\n0.647998 0.004219 0.290989 C\n0.995781 0.643778 0.290989 C\n0.004220 0.266380 0.829867 N\n0.262160 0.995780 0.829867 N\n0.262160 0.266380 0.170133 N\n0.733620 0.737840 0.829867 N\n0.733620 0.995780 0.170133 N\n0.004220 0.737840 0.170133 N\n",
"nsites": 17,
"nelements": 5,
"elements": [
"K",
"Cd",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-Cd-K-N",
"density": 4.038613338597539,
"density_atomic": 0.04601585941021992,
"volume": 369.43784638355305,
"volume_molar": 13.087098311723611,
"formula_full": "K1 Cd1 Au3 C6 N6",
"formula_reduced": "KCdAu3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy": -116.60969684,
"energy_per_atom": -6.859393931764706,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -114.44369684,
"band_gap": 2.616,
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"total_magnetization": 0.0011152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.019000Z",
"spacegroup": 149
},
{
"id": "mp-1185299",
"created_at": "2022-09-04T14:46:12.747250Z",
"structure_string": "Eu1 Mg149\n1.0\n13.849849 -7.996218 -0.000000\n0.000000 15.992434 0.000000\n0.000000 0.000000 15.667741\nEu Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.600174 0.200350 -0.000000 Mg\n0.401406 0.200703 -0.000000 Mg\n0.799297 0.200703 -0.000000 Mg\n0.204922 0.208205 -0.000000 Mg\n0.003283 0.208206 -0.000000 Mg\n0.600174 0.399825 -0.000000 Mg\n0.799650 0.399825 -0.000000 Mg\n0.000305 0.401403 -0.000000 Mg\n0.401098 0.401403 -0.000000 Mg\n0.201920 0.403840 -0.000000 Mg\n0.799297 0.598594 -0.000000 Mg\n0.000305 0.598903 -0.000000 Mg\n0.598598 0.598903 -0.000000 Mg\n0.200799 0.600400 -0.000000 Mg\n0.399600 0.600400 -0.000000 Mg\n0.791795 0.795078 -0.000000 Mg\n0.003283 0.795078 -0.000000 Mg\n0.201920 0.798080 -0.000000 Mg\n0.596160 0.798080 -0.000000 Mg\n0.399600 0.799200 -0.000000 Mg\n0.204922 0.996716 -0.000000 Mg\n0.791795 0.996717 -0.000000 Mg\n0.598598 0.999695 -0.000000 Mg\n0.401098 0.999695 -0.000000 Mg\n0.868545 0.131455 0.164524 Mg\n0.262909 0.131455 0.164524 Mg\n0.868545 0.737091 0.164524 Mg\n0.666666 0.333333 0.166207 Mg\n0.465511 0.132900 0.166558 Mg\n0.667389 0.132901 0.166558 Mg\n0.465511 0.332611 0.166558 Mg\n0.867100 0.332611 0.166558 Mg\n0.667389 0.534489 0.166558 Mg\n0.867100 0.534489 0.166558 Mg\n0.267151 0.534302 0.167360 Mg\n0.267151 0.732848 0.167360 Mg\n0.465697 0.732848 0.167360 Mg\n0.466645 0.533355 0.167448 Mg\n0.066711 0.533355 0.167448 Mg\n0.466645 0.933288 0.167448 Mg\n0.268176 0.336138 0.167975 Mg\n0.067962 0.336138 0.167975 Mg\n0.067962 0.731824 0.167975 Mg\n0.663862 0.731824 0.167975 Mg\n0.268176 0.932038 0.167975 Mg\n0.663862 0.932038 0.167975 Mg\n0.068994 0.137990 0.172148 Mg\n0.862009 0.931005 0.172148 Mg\n0.068994 0.931005 0.172148 Mg\n0.800103 0.199896 0.332744 Mg\n0.399792 0.199897 0.332744 Mg\n0.800103 0.600208 0.332744 Mg\n0.600061 0.200122 0.332950 Mg\n0.600061 0.399938 0.332950 Mg\n0.799878 0.399939 0.332950 Mg\n0.199953 0.599976 0.333746 Mg\n0.400024 0.599976 0.333746 Mg\n0.400024 0.800048 0.333746 Mg\n0.400607 0.000188 0.333863 Mg\n0.599581 0.000189 0.333863 Mg\n0.400607 0.400419 0.333863 Mg\n0.999812 0.400419 0.333863 Mg\n0.599581 0.599393 0.333863 Mg\n0.999812 0.599393 0.333863 Mg\n0.200222 0.400444 0.334091 Mg\n0.200222 0.799777 0.334091 Mg\n0.599555 0.799778 0.334091 Mg\n0.000000 0.000000 0.334276 Mg\n0.201143 0.000247 0.334373 Mg\n0.799104 0.000248 0.334373 Mg\n0.201143 0.200896 0.334373 Mg\n0.999753 0.200896 0.334373 Mg\n0.999753 0.798856 0.334373 Mg\n0.799104 0.798857 0.334373 Mg\n0.866388 0.133612 0.500000 Mg\n0.267224 0.133612 0.500000 Mg\n0.066788 0.133577 0.500000 Mg\n0.667043 0.134067 0.500000 Mg\n0.467024 0.134067 0.500000 Mg\n0.865933 0.332957 0.500000 Mg\n0.467024 0.332957 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066965 0.333856 0.500000 Mg\n0.266891 0.333856 0.500000 Mg\n0.667043 0.532976 0.500000 Mg\n0.865933 0.532976 0.500000 Mg\n0.466742 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.266846 0.533692 0.500000 Mg\n0.866388 0.732776 0.500000 Mg\n0.066965 0.733109 0.500000 Mg\n0.666144 0.733109 0.500000 Mg\n0.466308 0.733155 0.500000 Mg\n0.266846 0.733155 0.500000 Mg\n0.266891 0.933035 0.500000 Mg\n0.666144 0.933035 0.500000 Mg\n0.066788 0.933211 0.500000 Mg\n0.866423 0.933212 0.500000 Mg\n0.466742 0.933484 0.500000 Mg\n0.201143 0.000247 0.665627 Mg\n0.799104 0.000248 0.665627 Mg\n0.201143 0.200896 0.665627 Mg\n0.999753 0.200896 0.665627 Mg\n0.999753 0.798856 0.665627 Mg\n0.799104 0.798857 0.665627 Mg\n0.000000 0.000000 0.665724 Mg\n0.200222 0.400444 0.665910 Mg\n0.200222 0.799777 0.665910 Mg\n0.599555 0.799778 0.665910 Mg\n0.400607 0.000188 0.666138 Mg\n0.599581 0.000189 0.666138 Mg\n0.400607 0.400419 0.666138 Mg\n0.999812 0.400419 0.666138 Mg\n0.599581 0.599393 0.666138 Mg\n0.999812 0.599393 0.666138 Mg\n0.199953 0.599976 0.666254 Mg\n0.400024 0.599976 0.666254 Mg\n0.400024 0.800048 0.666254 Mg\n0.600061 0.200122 0.667050 Mg\n0.600061 0.399938 0.667050 Mg\n0.799878 0.399939 0.667050 Mg\n0.800103 0.199896 0.667256 Mg\n0.399792 0.199897 0.667256 Mg\n0.800103 0.600208 0.667256 Mg\n0.068994 0.137990 0.827852 Mg\n0.862009 0.931005 0.827852 Mg\n0.068994 0.931005 0.827852 Mg\n0.268176 0.336138 0.832025 Mg\n0.067962 0.336138 0.832025 Mg\n0.067962 0.731824 0.832025 Mg\n0.663862 0.731824 0.832025 Mg\n0.268176 0.932038 0.832025 Mg\n0.663862 0.932038 0.832025 Mg\n0.466645 0.533355 0.832553 Mg\n0.066711 0.533355 0.832553 Mg\n0.466645 0.933288 0.832553 Mg\n0.267151 0.534302 0.832640 Mg\n0.267151 0.732848 0.832640 Mg\n0.465697 0.732848 0.832640 Mg\n0.465511 0.132900 0.833442 Mg\n0.667389 0.132901 0.833442 Mg\n0.465511 0.332611 0.833442 Mg\n0.867100 0.332611 0.833442 Mg\n0.667389 0.534489 0.833442 Mg\n0.867100 0.534489 0.833442 Mg\n0.666666 0.333333 0.833793 Mg\n0.868545 0.131455 0.835476 Mg\n0.262909 0.131455 0.835476 Mg\n0.868545 0.737091 0.835476 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Eu",
"Mg"
],
"chemical_system": "Eu-Mg",
"density": 1.8055810545404094,
"density_atomic": 0.04322403137768481,
"volume": 3470.2917617591825,
"volume_molar": 13.932390311721456,
"formula_full": "Eu1 Mg149",
"formula_reduced": "EuMg149",
"formula_anonymous": "AB149",
"energy": -252.39397747,
"energy_per_atom": -1.6826265164666667,
"energy_above_hull": null,
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"energy_uncorrected": -252.39397747,
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"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 187
},
{
"id": "mp-1219250",
"created_at": "2022-09-04T14:46:12.752593Z",
"structure_string": "Sc1 U1 S2\n1.0\n3.781394 0.000000 0.000000\n0.000000 3.781394 0.000000\n0.000000 0.000000 5.314317\nSc U S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
"Sc",
"U",
"S"
],
"chemical_system": "S-Sc-U",
"density": 7.585268144944355,
"density_atomic": 0.0526391264121644,
"volume": 75.989103023481,
"volume_molar": 11.440426865838605,
"formula_full": "Sc1 U1 S2",
"formula_reduced": "ScUS2",
"formula_anonymous": "ABC2",
"energy": -33.25761248,
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"updated_at": "2021-11-28T01:37:25.578000Z",
"spacegroup": 123
},
{
"id": "mp-1639368",
"created_at": "2022-09-04T14:46:12.764448Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.155832 0.003137 -0.781644\n-1.119088 12.840398 1.278610\n0.318668 0.194088 6.486150\nLi Mn Co O\n14 8 2 24\ndirect\n0.500017 0.083417 0.833145 Li\n0.499984 0.583250 0.833524 Li\n0.254867 0.204019 0.072724 Li\n0.244848 0.702998 0.070956 Li\n0.745133 0.462650 0.593940 Li\n0.755153 0.963670 0.595708 Li\n0.755897 0.128280 0.250867 Li\n0.760750 0.628704 0.252275 Li\n0.755080 0.291184 0.926372 Li\n0.761484 0.792163 0.924262 Li\n0.239252 0.037965 0.414387 Li\n0.244102 0.538388 0.415796 Li\n0.244919 0.375485 0.740292 Li\n0.238519 0.874507 0.742401 Li\n0.999965 0.500203 0.999407 Mn\n0.999908 0.999195 0.001620 Mn\n0.000035 0.166462 0.667260 Mn\n0.000093 0.667469 0.665048 Mn\n0.499464 0.418098 0.164013 Mn\n0.500081 0.918529 0.162335 Mn\n0.500540 0.248569 0.502657 Mn\n0.499918 0.748136 0.504337 Mn\n0.999999 0.833334 0.333333 Co\n0.000000 0.333332 0.333334 Co\n0.895482 0.140624 0.947755 O\n0.894574 0.641057 0.946946 O\n0.105429 0.025608 0.719717 O\n0.104517 0.526042 0.718911 O\n0.387293 0.391830 0.449560 O\n0.353202 0.885942 0.438071 O\n0.612705 0.274837 0.217108 O\n0.646796 0.780724 0.228602 O\n0.894536 0.307608 0.614180 O\n0.891830 0.808278 0.615097 O\n0.895694 0.473464 0.281667 O\n0.891849 0.974926 0.282077 O\n0.104305 0.193202 0.385003 O\n0.108154 0.691743 0.384584 O\n0.105462 0.359055 0.052489 O\n0.108170 0.858391 0.051565 O\n0.345607 0.050747 0.116405 O\n0.346654 0.551727 0.116103 O\n0.346142 0.224857 0.767825 O\n0.346033 0.725190 0.768972 O\n0.653343 0.114938 0.550564 O\n0.654395 0.615919 0.550262 O\n0.653855 0.441808 0.898842 O\n0.653966 0.941477 0.897700 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.996433050250602,
"density_atomic": 0.1112360321479707,
"volume": 431.5148524548992,
"volume_molar": 5.4138399614875725,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.3748243,
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"updated_at": "2021-11-28T01:37:25.541000Z",
"spacegroup": 2
},
{
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{
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{
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}