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{
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"results": [
{
"id": "mp-1518904",
"created_at": "2022-09-04T14:45:00.122824Z",
"structure_string": "Na1 Ca1 Sm1 W1 O6\n1.0\n-0.000000 -4.210240 -4.210240\n4.210240 -0.000000 -4.210240\n4.210240 -4.210240 -0.000000\nNa Ca Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.730813 0.269187 0.269187 O\n0.269187 0.730813 0.730813 O\n0.730813 0.269187 0.730813 O\n0.269187 0.730813 0.269187 O\n0.730813 0.730813 0.269187 O\n0.269187 0.269187 0.730813 O\n",
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"spacegroup": 216
},
{
"id": "mp-1041873",
"created_at": "2022-09-04T14:45:00.532535Z",
"structure_string": "Mg8 Si16 W8 O48\n1.0\n5.402331 0.000000 0.000000\n0.000000 9.399603 0.000000\n0.000000 0.000000 18.973371\nMg Si W O\n8 16 8 48\ndirect\n0.611132 0.148687 0.371798 Mg\n0.388868 0.851313 0.628202 Mg\n0.611132 0.648687 0.128202 Mg\n0.111132 0.851313 0.128202 Mg\n0.888868 0.148687 0.871798 Mg\n0.388868 0.351313 0.871798 Mg\n0.111132 0.351313 0.371798 Mg\n0.888868 0.648687 0.628202 Mg\n0.567512 0.670332 0.771689 Si\n0.733981 0.837564 0.481205 Si\n0.766019 0.837564 0.981205 Si\n0.932488 0.170332 0.228311 Si\n0.067512 0.329668 0.728311 Si\n0.432488 0.829668 0.271689 Si\n0.233981 0.662436 0.481205 Si\n0.733981 0.337564 0.018795 Si\n0.766019 0.337564 0.518795 Si\n0.932488 0.670332 0.271689 Si\n0.432488 0.329668 0.228311 Si\n0.567512 0.170332 0.728311 Si\n0.266019 0.162436 0.518795 Si\n0.067512 0.829668 0.771689 Si\n0.266019 0.662436 0.981205 Si\n0.233981 0.162436 0.018795 Si\n0.371273 0.971662 0.876671 W\n0.628727 0.028338 0.123329 W\n0.871273 0.028338 0.623329 W\n0.128727 0.971662 0.376671 W\n0.371273 0.471662 0.623329 W\n0.628727 0.528338 0.376671 W\n0.871273 0.528338 0.876671 W\n0.128727 0.471662 0.123329 W\n0.957074 0.515459 0.308374 O\n0.279754 0.015318 0.062246 O\n0.042926 0.484541 0.691626 O\n0.730064 0.339625 0.931641 O\n0.230064 0.160375 0.931641 O\n0.962594 0.229031 0.042175 O\n0.920064 0.692126 0.187631 O\n0.079936 0.807874 0.687631 O\n0.730064 0.839625 0.568359 O\n0.920064 0.192126 0.312369 O\n0.457074 0.484541 0.191626 O\n0.769936 0.339625 0.431641 O\n0.720246 0.984682 0.937754 O\n0.420064 0.807874 0.187631 O\n0.542926 0.015459 0.691626 O\n0.279754 0.515318 0.437754 O\n0.457074 0.984541 0.308374 O\n0.154024 0.776313 0.305503 O\n0.345976 0.776313 0.805503 O\n0.537406 0.729031 0.957825 O\n0.769936 0.839625 0.068359 O\n0.579936 0.692126 0.687631 O\n0.779754 0.484682 0.062246 O\n0.154024 0.276313 0.194497 O\n0.269936 0.160375 0.431641 O\n0.579936 0.192126 0.812369 O\n0.720246 0.484682 0.562246 O\n0.230064 0.660375 0.568359 O\n0.220246 0.515318 0.937754 O\n0.654024 0.723687 0.305503 O\n0.042926 0.984541 0.808374 O\n0.845976 0.723687 0.805503 O\n0.845976 0.223687 0.694497 O\n0.779754 0.984682 0.437754 O\n0.269936 0.660375 0.068359 O\n0.220246 0.015318 0.562246 O\n0.345976 0.276313 0.694497 O\n0.037406 0.770969 0.957825 O\n0.462594 0.770969 0.457825 O\n0.654024 0.223687 0.194497 O\n0.462594 0.270969 0.042175 O\n0.537406 0.229031 0.542175 O\n0.037406 0.270969 0.542175 O\n0.420064 0.307874 0.312369 O\n0.542926 0.515459 0.808374 O\n0.962594 0.729031 0.457825 O\n0.079936 0.307874 0.812369 O\n0.957074 0.015459 0.191626 O\n",
"nsites": 80,
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"elements": [
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"W",
"O"
],
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"density_atomic": 0.08303377580459907,
"volume": 963.4633524104894,
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"formula_full": "Mg8 Si16 W8 O48",
"formula_reduced": "MgSi2WO6",
"formula_anonymous": "ABC2D6",
"energy": -647.01804239,
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"updated_at": "2021-11-28T01:36:50.925000Z",
"spacegroup": 61
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
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"elements": [
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"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
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"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-1369222",
"created_at": "2022-09-04T14:44:57.223218Z",
"structure_string": "Mn4 Nb4 O18\n1.0\n2.481720 -4.298465 0.000000\n2.481720 4.298465 0.000000\n0.000000 0.000000 14.342212\nMn Nb O\n4 4 18\ndirect\n0.333333 0.666667 0.000000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.660202 Nb\n0.000000 0.000000 0.160202 Nb\n0.000000 0.000000 0.839798 Nb\n0.000000 0.000000 0.339798 Nb\n0.651215 0.651215 0.575789 O\n0.000000 0.706561 0.750000 O\n0.651215 0.000000 0.424211 O\n0.348785 0.348785 0.424211 O\n0.000000 0.348785 0.575789 O\n0.706561 0.706561 0.250000 O\n0.000000 0.348785 0.924211 O\n0.348785 0.000000 0.575789 O\n0.348785 0.348785 0.075789 O\n0.000000 0.651215 0.424211 O\n0.651215 0.651215 0.924211 O\n0.651215 0.000000 0.075789 O\n0.706561 0.000000 0.750000 O\n0.293439 0.293439 0.750000 O\n0.293439 0.000000 0.250000 O\n0.000000 0.651215 0.075789 O\n0.000000 0.293439 0.250000 O\n0.348785 0.000000 0.924211 O\n",
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"formula_full": "Mn4 Nb4 O18",
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{
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"structure_string": "La2 Sb6 O18\n1.0\n3.318932 -4.495605 0.000000\n3.318932 4.495605 0.000000\n0.000000 0.000000 11.912551\nLa Sb O\n2 6 18\ndirect\n0.754626 0.245374 0.750000 La\n0.245374 0.754626 0.250000 La\n0.121637 0.878363 0.908300 Sb\n0.878363 0.121637 0.408300 Sb\n0.878363 0.121637 0.091700 Sb\n0.121637 0.878363 0.591700 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.943357 0.056643 0.250000 O\n0.056643 0.943357 0.750000 O\n0.104063 0.895937 0.074735 O\n0.895937 0.104063 0.574735 O\n0.895937 0.104063 0.925265 O\n0.104063 0.895937 0.425265 O\n0.336516 0.663484 0.883261 O\n0.663484 0.336516 0.383261 O\n0.417957 0.192363 0.599897 O\n0.582043 0.807637 0.099897 O\n0.192363 0.417957 0.400103 O\n0.807637 0.582043 0.900103 O\n0.582043 0.807637 0.400103 O\n0.417957 0.192363 0.900103 O\n0.807637 0.582043 0.599897 O\n0.192363 0.417957 0.099897 O\n0.336516 0.663484 0.616739 O\n0.663484 0.336516 0.116739 O\n",
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"formula_full": "La2 Sb6 O18",
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{
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"structure_string": "Sn28 S8 O80\n1.0\n13.036085 0.000000 0.000000\n0.000000 13.066443 0.000000\n0.000000 0.000000 13.237515\nSn S O\n28 8 80\ndirect\n0.746547 0.431000 0.411417 Sn\n0.246547 0.069000 0.588583 Sn\n0.253453 0.931000 0.088583 Sn\n0.753453 0.569000 0.911417 Sn\n0.253453 0.569000 0.588583 Sn\n0.753453 0.931000 0.411417 Sn\n0.746547 0.069000 0.911417 Sn\n0.246547 0.431000 0.088583 Sn\n0.568078 0.088805 0.247822 Sn\n0.068078 0.411195 0.752178 Sn\n0.431922 0.588805 0.252178 Sn\n0.931922 0.911195 0.747822 Sn\n0.431922 0.911195 0.752178 Sn\n0.931922 0.588805 0.247822 Sn\n0.568078 0.411195 0.747822 Sn\n0.068078 0.088805 0.252178 Sn\n0.410780 0.253896 0.431805 Sn\n0.910780 0.246104 0.568195 Sn\n0.589220 0.753896 0.068195 Sn\n0.089220 0.746104 0.931805 Sn\n0.589220 0.746104 0.568195 Sn\n0.089220 0.753896 0.431805 Sn\n0.410780 0.246104 0.931805 Sn\n0.910780 0.253896 0.068195 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.692685 0.308394 0.192770 S\n0.192685 0.191606 0.807230 S\n0.307315 0.808394 0.307230 S\n0.807315 0.691606 0.692770 S\n0.307315 0.691606 0.807230 S\n0.807315 0.808394 0.192770 S\n0.692685 0.191606 0.692770 S\n0.192685 0.308394 0.307230 S\n0.629951 0.370641 0.129095 O\n0.129951 0.129359 0.870905 O\n0.370049 0.870641 0.370905 O\n0.870049 0.629359 0.629095 O\n0.370049 0.629359 0.870905 O\n0.870049 0.870641 0.129095 O\n0.629951 0.129359 0.629095 O\n0.129951 0.370641 0.370905 O\n0.806545 0.318430 0.170373 O\n0.306545 0.181570 0.829627 O\n0.193455 0.818430 0.329627 O\n0.693455 0.681570 0.670373 O\n0.193455 0.681570 0.829627 O\n0.693455 0.818430 0.170373 O\n0.806545 0.181570 0.670373 O\n0.306545 0.318430 0.329627 O\n0.669095 0.194693 0.183501 O\n0.169095 0.305307 0.816499 O\n0.330905 0.694693 0.316499 O\n0.830905 0.805307 0.683501 O\n0.330905 0.805307 0.816499 O\n0.830905 0.694693 0.183501 O\n0.669095 0.305307 0.683501 O\n0.169095 0.194693 0.316499 O\n0.680623 0.333168 0.304175 O\n0.180623 0.166832 0.695825 O\n0.319377 0.833168 0.195825 O\n0.819377 0.666832 0.804175 O\n0.319377 0.666832 0.695825 O\n0.819377 0.833168 0.304175 O\n0.680623 0.166832 0.804175 O\n0.180623 0.333168 0.195825 O\n0.658997 0.509155 0.498624 O\n0.158997 0.990845 0.501376 O\n0.341003 0.009155 0.001376 O\n0.841003 0.490845 0.998624 O\n0.341003 0.490845 0.501376 O\n0.841003 0.009155 0.498624 O\n0.658997 0.990845 0.998624 O\n0.158997 0.509155 0.001376 O\n0.486920 0.172763 0.335715 O\n0.986920 0.327237 0.664285 O\n0.513080 0.672763 0.164285 O\n0.013080 0.827237 0.835715 O\n0.513080 0.827237 0.664285 O\n0.013080 0.672763 0.335715 O\n0.486920 0.327237 0.835715 O\n0.986920 0.172763 0.164285 O\n0.838350 0.504851 0.324551 O\n0.338350 0.995149 0.675450 O\n0.161650 0.004851 0.175449 O\n0.661650 0.495149 0.824550 O\n0.161650 0.495149 0.675450 O\n0.661650 0.004851 0.324551 O\n0.838350 0.995149 0.824550 O\n0.338350 0.504851 0.175449 O\n0.006756 0.341823 0.000993 O\n0.506756 0.158177 0.999007 O\n0.993244 0.841823 0.499007 O\n0.493244 0.658177 0.500993 O\n0.993244 0.658177 0.999007 O\n0.493244 0.841823 0.000993 O\n0.006756 0.158177 0.500993 O\n0.506756 0.341823 0.499007 O\n0.818137 0.172839 0.988258 O\n0.318137 0.327161 0.011742 O\n0.181863 0.672839 0.511742 O\n0.681863 0.827161 0.488258 O\n0.181863 0.827161 0.011742 O\n0.681863 0.672839 0.988258 O\n0.818137 0.327161 0.488258 O\n0.318137 0.172839 0.511742 O\n0.495984 0.001186 0.156338 O\n0.995984 0.498814 0.843662 O\n0.504016 0.501186 0.343662 O\n0.004016 0.998814 0.656338 O\n0.504016 0.998814 0.843662 O\n0.004016 0.501186 0.156338 O\n0.495984 0.498814 0.656338 O\n0.995984 0.001186 0.343662 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Sn",
"density": 3.5793634049622196,
"density_atomic": 0.0514454490239727,
"volume": 2254.815580401407,
"volume_molar": 11.705876562946868,
"formula_full": "Sn28 S8 O80",
"formula_reduced": "Sn7(SO10)2",
"formula_anonymous": "A2B7C20",
"energy": -740.85477676,
"energy_per_atom": -6.38667911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.89477676,
"band_gap": 1.5620999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.246000Z",
"spacegroup": 61
},
{
"id": "mp-1112527",
"created_at": "2022-09-04T14:44:56.569126Z",
"structure_string": "Cs2 Na1 Tl1 Cl6\n1.0\n0.000000 5.440171 5.440171\n5.440171 0.000000 5.440171\n5.440171 5.440171 0.000000\nCs Na Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.758287 0.241713 0.241713 Cl\n0.241713 0.241713 0.758287 Cl\n0.241713 0.758287 0.758287 Cl\n0.241713 0.758287 0.241713 Cl\n0.758287 0.241713 0.758287 Cl\n0.758287 0.758287 0.241713 Cl\n",
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"nelements": 4,
"elements": [
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"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Na-Tl",
"density": 3.6402050225548295,
"density_atomic": 0.031055058470810457,
"volume": 322.0087319880363,
"volume_molar": 19.391819099810693,
"formula_full": "Cs2 Na1 Tl1 Cl6",
"formula_reduced": "Cs2NaTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.96559336,
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"updated_at": "2021-11-28T01:36:48.271000Z",
"spacegroup": 225
}
]
}