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{
"id": "mp-1205033",
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"elements": [
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"density": 3.9544701652966174,
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"volume_molar": 12.294144110172024,
"formula_full": "Sb12 Au4 Xe8 F72",
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"energy": -409.45491962,
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"band_gap": 1.3822,
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"updated_at": "2021-11-28T01:38:26.117000Z",
"spacegroup": 14
},
{
"id": "mp-1191040",
"created_at": "2022-09-04T14:47:58.355797Z",
"structure_string": "Tb4 Ni13 C4\n1.0\n5.876019 -6.009563 0.000000\n5.876020 6.009563 0.000000\n0.000000 0.000000 3.881711\nTb Ni C\n4 13 4\ndirect\n0.813361 0.186639 0.500000 Tb\n0.186639 0.813361 0.500000 Tb\n0.651383 0.651383 0.500000 Tb\n0.348617 0.348617 0.500000 Tb\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.430816 0.784205 0.000000 Ni\n0.569184 0.215795 0.000000 Ni\n0.215795 0.569184 0.000000 Ni\n0.784205 0.430816 0.000000 Ni\n0.707969 0.925416 0.000000 Ni\n0.292031 0.074584 0.000000 Ni\n0.074584 0.292031 0.000000 Ni\n0.925416 0.707969 0.000000 Ni\n0.875903 0.875903 0.500000 Ni\n0.124097 0.124097 0.500000 Ni\n0.443320 0.556680 0.000000 C\n0.556680 0.443320 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n",
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"elements": [
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"density": 8.763261982804316,
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"volume": 274.1443594686327,
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"formula_full": "Tb4 Ni13 C4",
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"spacegroup": 65
},
{
"id": "mp-1188014",
"created_at": "2022-09-04T14:47:58.357520Z",
"structure_string": "Zr1 Sc1 Ru2\n1.0\n0.000000 3.247266 3.247266\n3.247266 0.000000 3.247266\n3.247266 3.247266 0.000000\nZr Sc Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"density": 8.203384446089546,
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"formula_full": "Zr1 Sc1 Ru2",
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"updated_at": "2021-11-28T01:38:21.257000Z",
"spacegroup": 225
},
{
"id": "mp-984050",
"created_at": "2022-09-04T14:47:58.364146Z",
"structure_string": "Bi1 H3\n1.0\n-1.767708 1.767708 3.197434\n1.767708 -1.767708 3.197434\n1.767708 1.767708 -3.197434\nBi H\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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"volume": 39.96525927707122,
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"spacegroup": 139
},
{
"id": "mp-1046238",
"created_at": "2022-09-04T14:47:58.367696Z",
"structure_string": "Mg1 Sb4 O8\n1.0\n1.588242 8.802610 0.000000\n-1.588242 8.802610 0.000000\n0.000000 4.359653 8.762996\nMg Sb O\n1 4 8\ndirect\n0.303924 0.303924 0.208528 Mg\n0.667310 0.667310 0.527495 Sb\n0.108823 0.108823 0.213252 Sb\n0.849117 0.849117 0.867462 Sb\n0.348326 0.348326 0.510059 Sb\n0.845158 0.845158 0.648627 O\n0.431094 0.431094 0.786599 O\n0.535405 0.535405 0.325337 O\n0.172695 0.172695 0.339901 O\n0.215854 0.215854 0.615277 O\n0.838681 0.838681 0.074437 O\n0.792099 0.792099 0.373063 O\n0.266174 0.266174 0.918753 O\n",
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],
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"volume": 245.0251966556528,
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"formula_full": "Mg1 Sb4 O8",
"formula_reduced": "Mg(SbO2)4",
"formula_anonymous": "AB4C8",
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{
"id": "mp-863012",
"created_at": "2022-09-04T14:47:58.376296Z",
"structure_string": "Cd4 H40 C12 N4 Cl12\n1.0\n6.835618 0.000000 0.000000\n0.000000 9.186837 0.000000\n0.000000 0.000000 14.585366\nCd H C N Cl\n4 40 12 4 12\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.958371 0.755800 H\n0.250000 0.541629 0.255800 H\n0.750000 0.041629 0.244200 H\n0.750000 0.458371 0.744200 H\n0.250000 0.245760 0.663119 H\n0.250000 0.254240 0.163119 H\n0.750000 0.754240 0.336881 H\n0.750000 0.745760 0.836881 H\n0.119001 0.196579 0.765485 H\n0.380999 0.303421 0.265485 H\n0.619001 0.803421 0.234515 H\n0.880999 0.696579 0.734515 H\n0.880999 0.803421 0.234515 H\n0.619001 0.696579 0.734515 H\n0.380999 0.196579 0.765485 H\n0.119001 0.303421 0.265485 H\n0.065640 0.057045 0.583158 H\n0.434360 0.442955 0.083158 H\n0.565640 0.942955 0.416842 H\n0.934360 0.557045 0.916842 H\n0.934360 0.942955 0.416842 H\n0.565640 0.557045 0.916842 H\n0.434360 0.057045 0.583158 H\n0.065640 0.442955 0.083158 H\n0.075696 0.870667 0.621609 H\n0.424304 0.629333 0.121609 H\n0.575696 0.129333 0.378391 H\n0.924304 0.370667 0.878391 H\n0.924304 0.129333 0.378391 H\n0.575696 0.370667 0.878391 H\n0.424304 0.870667 0.621609 H\n0.075696 0.629333 0.121609 H\n0.942259 0.005588 0.686218 H\n0.557741 0.494412 0.186218 H\n0.442259 0.994412 0.313782 H\n0.057741 0.505588 0.813782 H\n0.057741 0.994412 0.313782 H\n0.442259 0.505588 0.813782 H\n0.557741 0.005588 0.686218 H\n0.942259 0.494412 0.186218 H\n0.250000 0.176891 0.724390 C\n0.250000 0.323109 0.224390 C\n0.750000 0.823109 0.275610 C\n0.750000 0.676891 0.775610 C\n0.069902 0.985031 0.642793 C\n0.430098 0.514969 0.142793 C\n0.569902 0.014969 0.357207 C\n0.930098 0.485031 0.857207 C\n0.930098 0.014969 0.357207 C\n0.569902 0.485031 0.857207 C\n0.430098 0.985031 0.642793 C\n0.069902 0.514969 0.142793 C\n0.250000 0.020923 0.695944 N\n0.250000 0.479077 0.195944 N\n0.750000 0.979077 0.304056 N\n0.750000 0.520923 0.804056 N\n0.250000 0.574783 0.634187 Cl\n0.250000 0.925217 0.134187 Cl\n0.750000 0.425217 0.365813 Cl\n0.750000 0.074783 0.865813 Cl\n0.250000 0.653099 0.391784 Cl\n0.250000 0.846901 0.891784 Cl\n0.750000 0.346901 0.608216 Cl\n0.750000 0.153099 0.108216 Cl\n0.250000 0.281960 0.472200 Cl\n0.250000 0.218040 0.972200 Cl\n0.750000 0.718040 0.527800 Cl\n0.750000 0.781960 0.027800 Cl\n",
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],
"chemical_system": "C-Cd-Cl-H-N",
"density": 2.0224514310440136,
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"volume": 915.9275603957396,
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"formula_full": "Cd4 H40 C12 N4 Cl12",
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"energy": -344.59863407,
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},
{
"id": "mp-1221265",
"created_at": "2022-09-04T14:47:58.728142Z",
"structure_string": "Pr12 Ni28 P20\n1.0\n3.947395 0.000000 0.000000\n0.000000 16.581883 0.000000\n0.000000 8.271236 14.421324\nPr Ni P\n12 28 20\ndirect\n0.000000 0.118829 0.647647 Pr\n0.000000 0.647158 0.233747 Pr\n0.000000 0.236209 0.119973 Pr\n0.500000 0.879131 0.354675 Pr\n0.500000 0.353513 0.764827 Pr\n0.500000 0.766363 0.880536 Pr\n0.000000 0.382900 0.441499 Pr\n0.000000 0.441559 0.175830 Pr\n0.000000 0.174940 0.383927 Pr\n0.500000 0.616211 0.558901 Pr\n0.500000 0.559216 0.824763 Pr\n0.500000 0.825041 0.615989 Pr\n0.000000 0.932612 0.827778 Ni\n0.000000 0.827131 0.240077 Ni\n0.000000 0.248023 0.925514 Ni\n0.500000 0.075143 0.174390 Ni\n0.500000 0.174632 0.752097 Ni\n0.500000 0.750673 0.075073 Ni\n0.000000 0.298255 0.657816 Ni\n0.000000 0.658722 0.043005 Ni\n0.000000 0.042001 0.300620 Ni\n0.500000 0.695585 0.347705 Ni\n0.500000 0.343908 0.957333 Ni\n0.500000 0.956525 0.696318 Ni\n0.000000 0.717396 0.774041 Ni\n0.000000 0.774114 0.508303 Ni\n0.000000 0.509436 0.716630 Ni\n0.500000 0.284165 0.225646 Ni\n0.500000 0.225611 0.491597 Ni\n0.500000 0.491184 0.283273 Ni\n0.000000 0.987295 0.564918 Ni\n0.000000 0.564774 0.447446 Ni\n0.000000 0.447168 0.986780 Ni\n0.500000 0.013394 0.433520 Ni\n0.500000 0.435265 0.551516 Ni\n0.500000 0.553914 0.013696 Ni\n0.000000 0.088983 0.057226 Ni\n0.500000 0.942775 0.148682 Ni\n0.500000 0.148975 0.910134 Ni\n0.500000 0.904570 0.939543 Ni\n0.000000 0.667198 0.666412 P\n0.500000 0.333267 0.333569 P\n0.000000 0.819734 0.984771 P\n0.000000 0.979634 0.201147 P\n0.000000 0.195553 0.818453 P\n0.500000 0.182295 0.020093 P\n0.500000 0.017511 0.796408 P\n0.500000 0.796207 0.186875 P\n0.000000 0.609093 0.929651 P\n0.000000 0.929648 0.461495 P\n0.000000 0.461542 0.608738 P\n0.500000 0.392974 0.070212 P\n0.500000 0.070195 0.538462 P\n0.500000 0.537775 0.391155 P\n0.000000 0.873937 0.722895 P\n0.000000 0.722725 0.403294 P\n0.000000 0.404725 0.872323 P\n0.500000 0.127732 0.277337 P\n0.500000 0.277642 0.596060 P\n0.500000 0.595315 0.127655 P\n",
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{
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