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{
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"results": [
{
"id": "mp-557746",
"created_at": "2022-09-04T14:46:05.679970Z",
"structure_string": "Zn16 Se8 Cl16 O24\n1.0\n7.831079 0.000000 0.000000\n0.000000 10.427501 0.000000\n0.000000 0.000000 15.738087\nZn Se Cl O\n16 8 16 24\ndirect\n0.395637 0.221702 0.536502 Zn\n0.351263 0.491678 0.389185 Zn\n0.895637 0.278298 0.536502 Zn\n0.851263 0.491678 0.110815 Zn\n0.604363 0.721702 0.036502 Zn\n0.148737 0.508322 0.889185 Zn\n0.648737 0.991678 0.889185 Zn\n0.351263 0.008322 0.110815 Zn\n0.895637 0.221702 0.963498 Zn\n0.104363 0.721702 0.463498 Zn\n0.851263 0.008322 0.389185 Zn\n0.148737 0.991678 0.610815 Zn\n0.604363 0.778298 0.463498 Zn\n0.648737 0.508322 0.610815 Zn\n0.104363 0.778298 0.036502 Zn\n0.395637 0.278298 0.963498 Zn\n0.223117 0.464895 0.591438 Se\n0.776883 0.964895 0.091438 Se\n0.723117 0.035105 0.591438 Se\n0.776883 0.535105 0.408562 Se\n0.276883 0.535105 0.091438 Se\n0.723117 0.464895 0.908562 Se\n0.276883 0.964895 0.408562 Se\n0.223117 0.035105 0.908562 Se\n0.332168 0.407045 0.805226 Cl\n0.929276 0.284012 0.113654 Cl\n0.167832 0.592955 0.305226 Cl\n0.167832 0.907045 0.194774 Cl\n0.429276 0.215988 0.113654 Cl\n0.570724 0.784012 0.886346 Cl\n0.667832 0.592955 0.194774 Cl\n0.429276 0.284012 0.386346 Cl\n0.667832 0.907045 0.305226 Cl\n0.929276 0.215988 0.386346 Cl\n0.570724 0.715988 0.613654 Cl\n0.070724 0.715988 0.886346 Cl\n0.070724 0.784012 0.613654 Cl\n0.332168 0.092955 0.694774 Cl\n0.832168 0.407045 0.694774 Cl\n0.832168 0.092955 0.805226 Cl\n0.646936 0.316487 0.940840 O\n0.853064 0.683513 0.440840 O\n0.785058 0.048474 0.994655 O\n0.067688 0.908189 0.411304 O\n0.285058 0.451526 0.994655 O\n0.785058 0.451526 0.505345 O\n0.067688 0.591811 0.088696 O\n0.214942 0.548474 0.494655 O\n0.353064 0.683513 0.059160 O\n0.853064 0.816487 0.059160 O\n0.285058 0.048474 0.505345 O\n0.714942 0.548474 0.005345 O\n0.146936 0.183513 0.940840 O\n0.432312 0.408189 0.588696 O\n0.214942 0.951526 0.005345 O\n0.932312 0.408189 0.911304 O\n0.567688 0.591811 0.411304 O\n0.714942 0.951526 0.494655 O\n0.932312 0.091811 0.588696 O\n0.432312 0.091811 0.911304 O\n0.646936 0.183513 0.559160 O\n0.146936 0.316487 0.559160 O\n0.353064 0.816487 0.440840 O\n0.567688 0.908189 0.088696 O\n",
"nsites": 64,
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"elements": [
"Zn",
"Se",
"Cl",
"O"
],
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"density": 3.3975157805685954,
"density_atomic": 0.04979963812333251,
"volume": 1285.149900918943,
"volume_molar": 12.092740001615514,
"formula_full": "Zn16 Se8 Cl16 O24",
"formula_reduced": "Zn2SeCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -293.94987635,
"energy_per_atom": -4.59296681796875,
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"band_gap": 4.027200000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.835000Z",
"spacegroup": 56
},
{
"id": "mp-1224730",
"created_at": "2022-09-04T14:46:05.799965Z",
"structure_string": "Gd4 Cr2 Sb2 O14\n1.0\n-3.663593 3.692303 5.176640\n3.663593 -3.692303 5.176640\n3.663593 3.692303 -5.176640\nGd Cr Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.912457 0.162457 0.750000 O\n0.330285 0.580285 0.750000 O\n0.914082 0.577897 0.742741 O\n0.335156 0.171341 0.757259 O\n0.914082 0.171341 0.336185 O\n0.335156 0.577897 0.163815 O\n0.087543 0.837543 0.250000 O\n0.669715 0.419715 0.250000 O\n0.085918 0.422103 0.257259 O\n0.664844 0.828659 0.242741 O\n0.085918 0.828659 0.663815 O\n0.664844 0.422103 0.836185 O\n0.622440 0.872440 0.750000 O\n0.377560 0.127560 0.250000 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"Sb",
"O"
],
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"density": 7.117051815560888,
"density_atomic": 0.07854348587445698,
"volume": 280.09961303684116,
"volume_molar": 7.6672695296790385,
"formula_full": "Gd4 Cr2 Sb2 O14",
"formula_reduced": "Gd2CrSbO7",
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"energy": -219.28431754,
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"updated_at": "2021-11-28T01:37:24.767000Z",
"spacegroup": 74
},
{
"id": "mp-1197301",
"created_at": "2022-09-04T14:46:05.666087Z",
"structure_string": "Np8 S4 O40\n1.0\n10.694300 0.000000 0.000000\n0.000000 5.986773 0.000000\n-1.362710 0.000000 12.565038\nNp S O\n8 4 40\ndirect\n0.387022 0.788835 0.170111 Np\n0.612978 0.288835 0.329889 Np\n0.612978 0.211165 0.829889 Np\n0.387022 0.711165 0.670111 Np\n0.099009 0.311048 0.170338 Np\n0.900991 0.811048 0.329662 Np\n0.900991 0.688952 0.829662 Np\n0.099009 0.188952 0.670338 Np\n0.232981 0.605538 0.394964 S\n0.767019 0.105538 0.105036 S\n0.767019 0.394462 0.605036 S\n0.232981 0.894462 0.894964 S\n0.108539 0.694503 0.412226 O\n0.891461 0.194503 0.087774 O\n0.891461 0.305497 0.587774 O\n0.108539 0.805497 0.912226 O\n0.309479 0.561905 0.496364 O\n0.690521 0.061905 0.003636 O\n0.690521 0.438095 0.503636 O\n0.309479 0.938095 0.996364 O\n0.302296 0.770268 0.332060 O\n0.697704 0.270268 0.167940 O\n0.697704 0.229732 0.667940 O\n0.302296 0.729732 0.832060 O\n0.217410 0.390410 0.333151 O\n0.782590 0.890410 0.166849 O\n0.782590 0.609590 0.666849 O\n0.217410 0.109590 0.833151 O\n0.508417 0.692956 0.087969 O\n0.491583 0.192956 0.412031 O\n0.491583 0.307044 0.912031 O\n0.508417 0.807044 0.587969 O\n0.105742 0.337932 0.026183 O\n0.894258 0.837932 0.473817 O\n0.894258 0.662068 0.973817 O\n0.105742 0.162068 0.526183 O\n0.285869 0.543965 0.142978 O\n0.714131 0.043965 0.357022 O\n0.714131 0.456035 0.857022 O\n0.285869 0.956035 0.642978 O\n0.472686 0.048768 0.209324 O\n0.527314 0.548768 0.290676 O\n0.527314 0.951232 0.790676 O\n0.472686 0.451232 0.709324 O\n0.016397 0.569708 0.201675 O\n0.983603 0.069708 0.298325 O\n0.983603 0.430292 0.798325 O\n0.016397 0.930292 0.701675 O\n0.188644 0.048463 0.171646 O\n0.811356 0.548463 0.328354 O\n0.811356 0.951537 0.828354 O\n0.188644 0.451537 0.671646 O\n",
"nsites": 52,
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"elements": [
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"S",
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],
"chemical_system": "Np-O-S",
"density": 5.499368594456665,
"density_atomic": 0.06463896338297678,
"volume": 804.4683466210203,
"volume_molar": 9.316580039069722,
"formula_full": "Np8 S4 O40",
"formula_reduced": "Np2SO10",
"formula_anonymous": "AB2C10",
"energy": -450.3646655,
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"updated_at": "2021-11-28T01:37:23.886000Z",
"spacegroup": 14
},
{
"id": "mp-727766",
"created_at": "2022-09-04T14:46:05.675936Z",
"structure_string": "Cr4 H60 S8 O60\n1.0\n10.574771 0.000000 0.000000\n0.000000 7.363642 0.000000\n0.000000 5.598584 16.107954\nCr H S O\n4 60 8 60\ndirect\n0.329173 0.109559 0.132661 Cr\n0.829173 0.890441 0.367339 Cr\n0.170827 0.109559 0.632661 Cr\n0.670827 0.890441 0.867339 Cr\n0.263894 0.765474 0.696758 H\n0.111392 0.739295 0.698559 H\n0.719997 0.523005 0.949949 H\n0.583531 0.533452 0.897814 H\n0.108725 0.466725 0.929579 H\n0.247127 0.221594 0.258778 H\n0.497093 0.701007 0.569530 H\n0.040823 0.471069 0.838222 H\n0.854820 0.970592 0.508050 H\n0.541827 0.171865 0.204145 H\n0.632737 0.975412 0.441327 H\n0.540823 0.528931 0.661778 H\n0.997093 0.298993 0.930470 H\n0.317408 0.012613 0.294077 H\n0.399340 0.249499 0.974114 H\n0.608725 0.533275 0.570421 H\n0.070320 0.126984 0.118219 H\n0.576175 0.101884 0.126791 H\n0.076175 0.898116 0.373209 H\n0.570320 0.873016 0.381781 H\n0.899340 0.750501 0.525886 H\n0.817408 0.987387 0.205923 H\n0.083531 0.466548 0.602186 H\n0.219997 0.476995 0.550051 H\n0.132737 0.024588 0.058673 H\n0.041827 0.828135 0.295855 H\n0.611392 0.260705 0.801441 H\n0.763894 0.234526 0.803242 H\n0.354820 0.029408 0.991950 H\n0.252873 0.221594 0.758778 H\n0.747127 0.778406 0.241222 H\n0.645180 0.970592 0.008050 H\n0.236106 0.765474 0.196758 H\n0.388608 0.739295 0.198559 H\n0.958173 0.171865 0.704145 H\n0.867263 0.975412 0.941327 H\n0.780003 0.523005 0.449949 H\n0.916469 0.533452 0.397814 H\n0.182592 0.012613 0.794077 H\n0.100660 0.249499 0.474114 H\n0.429680 0.126984 0.618219 H\n0.923825 0.101884 0.626791 H\n0.423825 0.898116 0.873209 H\n0.929680 0.873016 0.881781 H\n0.391275 0.466725 0.429579 H\n0.600660 0.750501 0.025886 H\n0.682592 0.987387 0.705923 H\n0.002907 0.701007 0.069530 H\n0.459177 0.471069 0.338222 H\n0.367263 0.024588 0.558673 H\n0.458173 0.828135 0.795855 H\n0.145180 0.029408 0.491950 H\n0.959177 0.528931 0.161778 H\n0.502907 0.298993 0.430470 H\n0.752873 0.778406 0.741222 H\n0.891275 0.533275 0.070421 H\n0.416469 0.466548 0.102186 H\n0.280003 0.476995 0.050051 H\n0.888608 0.260705 0.301441 H\n0.736106 0.234526 0.303242 H\n0.407630 0.481213 0.791509 S\n0.907630 0.518787 0.708491 S\n0.827355 0.200374 0.046971 S\n0.327355 0.799626 0.453029 S\n0.672645 0.200374 0.546971 S\n0.172645 0.799626 0.953029 S\n0.092370 0.481213 0.291509 S\n0.592370 0.518787 0.208491 S\n0.183575 0.820841 0.666641 O\n0.399819 0.695117 0.748360 O\n0.397159 0.851299 0.519208 O\n0.338572 0.395701 0.094326 O\n0.820357 0.415619 0.021128 O\n0.005305 0.596858 0.753762 O\n0.783532 0.605094 0.711538 O\n0.450579 0.440963 0.879136 O\n0.568028 0.614126 0.602053 O\n0.068028 0.385874 0.897947 O\n0.270838 0.101378 0.244955 O\n0.950579 0.559037 0.620864 O\n0.888956 0.877018 0.481724 O\n0.283532 0.394906 0.788462 O\n0.896796 0.128237 0.126983 O\n0.510458 0.090696 0.169922 O\n0.197433 0.882311 0.444933 O\n0.505305 0.403142 0.746238 O\n0.149778 0.120055 0.088281 O\n0.649778 0.879945 0.411719 O\n0.697433 0.117689 0.055067 O\n0.010458 0.909304 0.330078 O\n0.396796 0.871763 0.373017 O\n0.897159 0.148701 0.980792 O\n0.388956 0.122982 0.018276 O\n0.899819 0.304883 0.751640 O\n0.770838 0.898622 0.255045 O\n0.161428 0.395701 0.594326 O\n0.679643 0.415619 0.521128 O\n0.683575 0.179159 0.833359 O\n0.316425 0.820841 0.166641 O\n0.320357 0.584381 0.478872 O\n0.838572 0.604299 0.405674 O\n0.229162 0.101378 0.744955 O\n0.100181 0.695117 0.248360 O\n0.611044 0.877018 0.981724 O\n0.102841 0.851299 0.019208 O\n0.603204 0.128237 0.626983 O\n0.989542 0.090696 0.669922 O\n0.302567 0.882311 0.944933 O\n0.350222 0.120055 0.588281 O\n0.850222 0.879945 0.911719 O\n0.494695 0.596858 0.253762 O\n0.802567 0.117689 0.555067 O\n0.489542 0.909304 0.830078 O\n0.103204 0.871763 0.873017 O\n0.716468 0.605094 0.211538 O\n0.111044 0.122982 0.518276 O\n0.049421 0.440963 0.379136 O\n0.729162 0.898622 0.755045 O\n0.931972 0.614126 0.102053 O\n0.431972 0.385874 0.397947 O\n0.549421 0.559037 0.120864 O\n0.216468 0.394906 0.288462 O\n0.994695 0.403142 0.246238 O\n0.179643 0.584381 0.978872 O\n0.661428 0.604299 0.905674 O\n0.602841 0.148701 0.480792 O\n0.600181 0.304883 0.251640 O\n0.816425 0.179159 0.333359 O\n",
"nsites": 132,
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"elements": [
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],
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"density_atomic": 0.10523735229780425,
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"formula_full": "Cr4 H60 S8 O60",
"formula_reduced": "CrH15S2O15",
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"energy": -771.93814647,
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"spacegroup": 14
},
{
"id": "mp-764904",
"created_at": "2022-09-04T14:46:05.679223Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n9.065889 0.000000 0.000000\n0.000000 5.263750 0.000000\n0.000000 4.956120 10.232733\nLi Fe B O\n4 8 8 24\ndirect\n0.258777 0.506074 0.150903 Li\n0.248758 0.449005 0.891107 Li\n0.751242 0.449005 0.391107 Li\n0.741223 0.506074 0.650903 Li\n0.415802 0.963032 0.878750 Fe\n0.411484 0.532803 0.630494 Fe\n0.588516 0.532803 0.130494 Fe\n0.584198 0.963032 0.378750 Fe\n0.917877 0.027311 0.629288 Fe\n0.085911 0.465383 0.378337 Fe\n0.914089 0.465383 0.878337 Fe\n0.082123 0.027311 0.129288 Fe\n0.418818 0.472759 0.375318 B\n0.583447 0.049371 0.625758 B\n0.416553 0.049371 0.125758 B\n0.581182 0.472759 0.875318 B\n0.918783 0.522385 0.133419 B\n0.917162 0.947477 0.381008 B\n0.082838 0.947477 0.881008 B\n0.081217 0.522385 0.633419 B\n0.284725 0.393681 0.346156 O\n0.429435 0.815962 0.098115 O\n0.284649 0.191936 0.104261 O\n0.461950 0.139192 0.671634 O\n0.549250 0.388742 0.335675 O\n0.450750 0.388742 0.835675 O\n0.429586 0.643356 0.439229 O\n0.570414 0.643356 0.939229 O\n0.715351 0.191936 0.604261 O\n0.570565 0.815962 0.598115 O\n0.538050 0.139192 0.171634 O\n0.785798 0.607890 0.159131 O\n0.715275 0.393681 0.846156 O\n0.958680 0.860638 0.836293 O\n0.929502 0.176795 0.412087 O\n0.786010 0.808162 0.397680 O\n0.930204 0.351746 0.069205 O\n0.069796 0.351746 0.569205 O\n0.049860 0.600632 0.175396 O\n0.950140 0.600632 0.675396 O\n0.041320 0.860638 0.336293 O\n0.213990 0.808162 0.897680 O\n0.070498 0.176795 0.912087 O\n0.214202 0.607890 0.659131 O\n",
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],
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"formula_full": "Li4 Fe8 B8 O24",
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},
{
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