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{
"id": "mp-1016252",
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"structure_string": "Mg7 Ga1\n1.0\n3.161684 -5.476197 0.000000\n3.161684 5.476197 0.000000\n0.000000 0.000000 5.084029\nMg Ga\n7 1\ndirect\n0.833560 0.667119 0.000000 Mg\n0.332881 0.166440 0.000000 Mg\n0.833560 0.166440 0.000000 Mg\n0.498755 0.501245 0.500000 Mg\n0.002490 0.501245 0.500000 Mg\n0.498755 0.997510 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.000000 Ga\n",
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{
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{
"id": "mp-1026916",
"created_at": "2022-09-04T14:40:17.150211Z",
"structure_string": "Mo4 Se4 S4\n1.0\n1.628239 -2.820193 0.000000\n1.628239 2.820193 0.000000\n0.000000 0.000000 36.821553\nMo Se S\n4 4 4\ndirect\n0.333333 0.666667 0.718184 Mo\n0.333333 0.666667 0.093916 Mo\n0.666667 0.333333 0.906084 Mo\n0.666667 0.333333 0.281816 Mo\n0.333333 0.666667 0.327957 Se\n0.666667 0.333333 0.672043 Se\n0.666667 0.333333 0.764320 Se\n0.333333 0.666667 0.235680 Se\n0.333333 0.666667 0.948005 S\n0.666667 0.333333 0.051995 S\n0.666667 0.333333 0.135855 S\n0.333333 0.666667 0.864145 S\n",
"nsites": 12,
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"density": 4.065153191865239,
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"volume": 338.1653302577551,
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"formula_full": "Mo4 Se4 S4",
"formula_reduced": "MoSeS",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:52.867000Z",
"spacegroup": 164
},
{
"id": "mp-7559",
"created_at": "2022-09-04T14:40:17.152441Z",
"structure_string": "Y2 Ni8 B2\n1.0\n2.488219 -4.309722 0.000000\n2.488219 4.309722 0.000000\n0.000000 0.000000 6.952633\nY Ni B\n2 8 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.292090 Ni\n0.500000 0.500000 0.292090 Ni\n0.000000 0.500000 0.292090 Ni\n0.500000 0.000000 0.707910 Ni\n0.500000 0.500000 0.707910 Ni\n0.000000 0.500000 0.707910 Ni\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 12,
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"elements": [
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"volume": 149.1135672155217,
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"formula_full": "Y2 Ni8 B2",
"formula_reduced": "YNi4B",
"formula_anonymous": "ABC4",
"energy": -78.32554452,
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"spacegroup": 191
},
{
"id": "mp-626155",
"created_at": "2022-09-04T14:40:17.153354Z",
"structure_string": "H8 N4 O6\n1.0\n5.367180 0.000000 0.000000\n0.000000 6.246262 0.000000\n0.000000 0.000000 6.788245\nH N O\n8 4 6\ndirect\n0.425287 0.469373 0.596531 H\n0.574713 0.469373 0.403469 H\n0.925287 0.530627 0.903469 H\n0.074713 0.530627 0.096531 H\n0.491553 0.599518 0.883504 H\n0.508447 0.599518 0.116496 H\n0.991553 0.400482 0.616496 H\n0.008447 0.400482 0.383504 H\n0.500000 0.492271 0.000000 N\n0.000000 0.507729 0.500000 N\n0.500000 0.939355 0.500000 N\n0.000000 0.060645 0.000000 N\n0.500000 0.373479 0.500000 O\n0.000000 0.626521 0.000000 O\n0.499874 0.862943 0.663568 O\n0.500126 0.862943 0.336432 O\n0.999874 0.137057 0.836432 O\n0.000126 0.137057 0.163568 O\n",
"nsites": 18,
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"elements": [
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"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.1681013832860094,
"density_atomic": 0.07909492878706018,
"volume": 227.57464070117194,
"volume_molar": 7.613813998382681,
"formula_full": "H8 N4 O6",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:34:59.298000Z",
"spacegroup": 18
},
{
"id": "mp-1234801",
"created_at": "2022-09-04T14:40:17.157991Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.179469 -0.030713 -1.171768\n-0.045296 9.437726 0.045397\n-1.003147 0.050318 8.029369\nMg V H O\n1 6 6 18\ndirect\n0.222998 0.568421 0.368790 Mg\n0.462221 0.420653 0.157265 V\n0.524097 0.925349 0.838573 V\n0.504224 0.558873 0.814462 V\n0.479624 0.060519 0.174613 V\n0.893043 0.246820 0.037043 V\n0.103575 0.740244 0.954665 V\n0.804377 0.662304 0.407011 H\n0.221509 0.148024 0.610458 H\n0.028942 0.243976 0.690707 H\n0.216678 0.331247 0.599425 H\n0.942719 0.759340 0.303577 H\n0.791574 0.908468 0.419015 H\n0.615889 0.397235 0.968931 O\n0.384086 0.895034 0.033141 O\n0.333477 0.567804 0.989679 O\n0.627060 0.089424 0.992214 O\n0.151155 0.390221 0.191067 O\n0.842909 0.884351 0.840758 O\n0.812196 0.611039 0.812073 O\n0.169550 0.105490 0.172654 O\n0.628955 0.248074 0.224724 O\n0.354833 0.743412 0.784257 O\n0.962138 0.253074 0.852780 O\n0.086168 0.706447 0.157254 O\n0.598464 0.527425 0.334353 O\n0.357263 0.012966 0.655878 O\n0.328042 0.485850 0.611274 O\n0.647449 0.979558 0.380100 O\n0.106115 0.240097 0.589174 O\n0.961172 0.727526 0.424711 O\n",
"nsites": 31,
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"elements": [
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"H",
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],
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"density": 2.716856691212984,
"density_atomic": 0.08128325989071945,
"volume": 381.382341722978,
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"formula_full": "Mg1 V6 H6 O18",
"formula_reduced": "MgV6(HO3)6",
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"spacegroup": 1
},
{
"id": "mp-1197256",
"created_at": "2022-09-04T14:40:17.158377Z",
"structure_string": "K8 Ti4 Si12 O40\n1.0\n7.204092 0.000000 0.000000\n0.000000 10.001653 0.000000\n0.000000 0.000000 13.007894\nK Ti Si O\n8 4 12 40\ndirect\n0.340517 0.780610 0.125931 K\n0.840517 0.719390 0.874069 K\n0.659483 0.280610 0.374069 K\n0.159483 0.219390 0.625931 K\n0.782984 0.561303 0.585127 K\n0.282984 0.938697 0.414873 K\n0.217016 0.061303 0.914873 K\n0.717016 0.438697 0.085127 K\n0.238393 0.549545 0.708486 Ti\n0.738393 0.950455 0.291514 Ti\n0.761607 0.049545 0.791514 Ti\n0.261607 0.450455 0.208486 Ti\n0.489187 0.822661 0.676121 Si\n0.989187 0.677339 0.323879 Si\n0.510813 0.322661 0.823879 Si\n0.010813 0.177339 0.176121 Si\n0.765526 0.967371 0.549610 Si\n0.265526 0.532629 0.450390 Si\n0.234474 0.467371 0.950390 Si\n0.734474 0.032629 0.049610 Si\n0.920892 0.359338 0.832063 Si\n0.420892 0.140662 0.167937 Si\n0.079108 0.859338 0.667937 Si\n0.579108 0.640662 0.332063 Si\n0.256184 0.578938 0.859071 O\n0.756184 0.921062 0.140929 O\n0.743816 0.078938 0.640929 O\n0.243816 0.421062 0.359071 O\n0.446230 0.664091 0.686752 O\n0.946230 0.835909 0.313248 O\n0.553770 0.164091 0.813248 O\n0.053770 0.335909 0.186752 O\n0.220406 0.484017 0.565880 O\n0.720406 0.015983 0.434120 O\n0.779594 0.984017 0.934120 O\n0.279594 0.515983 0.065880 O\n0.014505 0.438700 0.737136 O\n0.514505 0.061300 0.262864 O\n0.985495 0.938700 0.762864 O\n0.485495 0.561300 0.237136 O\n0.403221 0.385927 0.725587 O\n0.903221 0.114073 0.274413 O\n0.596779 0.885927 0.774413 O\n0.096779 0.614073 0.225587 O\n0.067827 0.698688 0.685051 O\n0.567827 0.801312 0.314949 O\n0.932173 0.198688 0.814949 O\n0.432173 0.301312 0.185051 O\n0.296703 0.907766 0.650529 O\n0.796703 0.592234 0.349471 O\n0.703297 0.407766 0.849471 O\n0.203297 0.092234 0.150529 O\n0.980596 0.907725 0.558399 O\n0.480596 0.592275 0.441601 O\n0.019404 0.407725 0.941601 O\n0.519404 0.092275 0.058399 O\n0.625666 0.839429 0.575197 O\n0.125666 0.660571 0.424803 O\n0.374334 0.339429 0.924803 O\n0.874334 0.160571 0.075197 O\n0.586356 0.303603 0.588961 O\n0.086356 0.196397 0.411039 O\n0.413644 0.803603 0.911039 O\n0.913644 0.696397 0.088961 O\n",
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"formula_full": "K8 Ti4 Si12 O40",
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{
"id": "mp-677422",
"created_at": "2022-09-04T14:40:17.163005Z",
"structure_string": "Ca4 Ga4 Si2 H4 O16\n1.0\n7.801533 0.000000 0.000000\n-2.631207 7.364041 0.000000\n-2.549489 -3.675517 6.420214\nCa Ga Si H O\n4 4 2 4 16\ndirect\n0.997826 0.715069 0.989523 Ca\n0.992778 0.002134 0.719549 Ca\n0.721596 0.997978 0.009079 Ca\n0.277344 0.277650 0.277273 Ca\n0.242912 0.484850 0.742751 Ga\n0.757381 0.516027 0.256984 Ga\n0.507319 0.246748 0.756107 Ga\n0.259252 0.754176 0.507739 Ga\n0.736321 0.243770 0.488669 Si\n0.491364 0.754794 0.244654 Si\n0.011687 0.972134 0.345045 H\n0.338085 0.000927 0.964443 H\n0.966253 0.340073 0.001587 H\n0.624943 0.659367 0.658039 H\n0.998772 0.231677 0.006498 O\n0.697594 0.998998 0.422359 O\n0.552814 0.584576 0.285195 O\n0.967503 0.412660 0.698597 O\n0.441357 0.724253 0.011859 O\n0.719096 0.276577 0.287889 O\n0.225257 0.000550 0.991471 O\n0.748267 0.455844 0.004887 O\n0.000929 0.992146 0.226660 O\n0.266258 0.255524 0.722340 O\n0.009510 0.749978 0.461284 O\n0.468686 0.998842 0.749687 O\n0.289914 0.543575 0.548112 O\n0.553427 0.265831 0.537657 O\n0.286440 0.733928 0.270864 O\n0.765315 0.767443 0.771298 O\n",
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"formula_full": "Ca4 Ga4 Si2 H4 O16",
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{
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"structure_string": "Li2 Ge4 N6\n1.0\n2.788112 -4.814222 0.000000\n2.788112 4.814222 0.000000\n0.000000 0.000000 5.101682\nLi Ge N\n2 4 6\ndirect\n0.658506 0.658506 0.488321 Li\n0.341494 0.341494 0.988321 Li\n0.329932 0.003286 0.492655 Ge\n0.003286 0.329932 0.492655 Ge\n0.670068 0.996714 0.992655 Ge\n0.996714 0.670068 0.992655 Ge\n0.335582 0.961441 0.861363 N\n0.961441 0.335582 0.861363 N\n0.664418 0.038559 0.361363 N\n0.038559 0.664418 0.361363 N\n0.701509 0.701509 0.891646 N\n0.298491 0.298491 0.391646 N\n",
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{
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"structure_string": "Ho16 Cd4 Co4\n1.0\n0.000000 6.685077 6.685077\n6.685077 0.000000 6.685077\n6.685077 6.685077 0.000000\nHo Cd Co\n16 4 4\ndirect\n0.938245 0.938245 0.561755 Ho\n0.811684 0.188316 0.188316 Ho\n0.938245 0.561755 0.561755 Ho\n0.938245 0.561755 0.938245 Ho\n0.811684 0.811684 0.188316 Ho\n0.346358 0.346358 0.346358 Ho\n0.561755 0.938245 0.938245 Ho\n0.561755 0.938245 0.561755 Ho\n0.188316 0.811684 0.811684 Ho\n0.188316 0.188316 0.811684 Ho\n0.346358 0.346358 0.960927 Ho\n0.346358 0.960927 0.346358 Ho\n0.811684 0.188316 0.811684 Ho\n0.561755 0.561755 0.938245 Ho\n0.188316 0.811684 0.188316 Ho\n0.960927 0.346358 0.346358 Ho\n0.580576 0.580576 0.258273 Cd\n0.258273 0.580576 0.580576 Cd\n0.580576 0.580576 0.580576 Cd\n0.580576 0.258273 0.580576 Cd\n0.576866 0.141045 0.141045 Co\n0.141045 0.141045 0.141045 Co\n0.141045 0.576866 0.141045 Co\n0.141045 0.141045 0.576866 Co\n",
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},
{
"id": "mp-1807788",
"created_at": "2022-09-04T14:40:17.177071Z",
"structure_string": "Ba2 Tl2 Zn3 Cr4 O12\n1.0\n3.867412 0.000000 -0.356123\n-0.032793 3.867273 -0.356123\n0.128582 0.129677 22.574012\nBa Tl Zn Cr O\n2 2 3 4 12\ndirect\n0.162594 0.162594 0.325186 Ba\n0.837406 0.837406 0.674814 Ba\n0.724707 0.724707 0.449414 Tl\n0.275293 0.275293 0.550586 Tl\n0.079103 0.079103 0.158206 Zn\n0.920897 0.920897 0.841794 Zn\n0.000000 0.000000 0.000000 Zn\n0.535499 0.535499 0.070997 Cr\n0.390737 0.390737 0.781474 Cr\n0.609263 0.609263 0.218526 Cr\n0.464501 0.464501 0.929003 Cr\n0.400398 0.900398 0.800796 O\n0.531394 0.031394 0.062789 O\n0.220838 0.220838 0.441676 O\n0.968606 0.468606 0.937211 O\n0.779162 0.779162 0.558324 O\n0.099602 0.599602 0.199204 O\n0.599602 0.099602 0.199204 O\n0.347888 0.347888 0.695775 O\n0.900398 0.400398 0.800796 O\n0.031394 0.531394 0.062789 O\n0.468606 0.968606 0.937211 O\n0.652112 0.652112 0.304225 O\n",
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],
"chemical_system": "Ba-Cr-O-Tl-Zn",
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"volume_molar": 8.84945088761162,
"formula_full": "Ba2 Tl2 Zn3 Cr4 O12",
"formula_reduced": "Ba2Tl2Zn3Cr4O12",
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},
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
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],
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"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
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"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
}
]
}