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{
"id": "mp-1200128",
"created_at": "2022-09-04T14:41:30.297886Z",
"structure_string": "Zn4 H48 C16 N20 Cl12\n1.0\n13.227645 0.000000 0.000000\n0.000000 7.809862 0.000000\n-5.488993 0.000000 12.363745\nZn H C N Cl\n4 48 16 20 12\ndirect\n0.279875 0.853979 0.292819 Zn\n0.720125 0.353979 0.207181 Zn\n0.720125 0.146021 0.707181 Zn\n0.279875 0.646021 0.792819 Zn\n0.408039 0.448924 0.617754 H\n0.591961 0.948924 0.882246 H\n0.591961 0.551076 0.382246 H\n0.408039 0.051076 0.117754 H\n0.338778 0.344328 0.493804 H\n0.661222 0.844328 0.006196 H\n0.661222 0.655672 0.506196 H\n0.338778 0.155672 0.993804 H\n0.138102 0.559738 0.453778 H\n0.861898 0.059738 0.046222 H\n0.861898 0.440262 0.546222 H\n0.138102 0.940262 0.953778 H\n0.063014 0.408714 0.358555 H\n0.936986 0.908714 0.141445 H\n0.936986 0.591286 0.641445 H\n0.063014 0.091286 0.858555 H\n0.379990 0.862853 0.511901 H\n0.620010 0.362853 0.988099 H\n0.620010 0.137147 0.488099 H\n0.379990 0.637147 0.011901 H\n0.454727 0.730760 0.621654 H\n0.545273 0.230760 0.878346 H\n0.545273 0.269240 0.378346 H\n0.454727 0.769240 0.121654 H\n0.998900 0.435980 0.182509 H\n0.001100 0.935980 0.317491 H\n0.001100 0.564020 0.817491 H\n0.998900 0.064020 0.682509 H\n0.055794 0.350611 0.094286 H\n0.944206 0.850611 0.405714 H\n0.944206 0.649389 0.905714 H\n0.055794 0.149389 0.594286 H\n0.069023 0.232121 0.211744 H\n0.930977 0.732121 0.288256 H\n0.930977 0.767879 0.788256 H\n0.069023 0.267879 0.711744 H\n0.332272 0.496679 0.249189 H\n0.667728 0.996679 0.250811 H\n0.667728 0.503321 0.750811 H\n0.332272 0.003321 0.749189 H\n0.274664 0.294142 0.192459 H\n0.725336 0.794142 0.307541 H\n0.725336 0.705858 0.807541 H\n0.274664 0.205858 0.692459 H\n0.227069 0.486830 0.114631 H\n0.772931 0.986830 0.385369 H\n0.772931 0.513170 0.885369 H\n0.227069 0.013170 0.614631 H\n0.351207 0.607655 0.485796 C\n0.648793 0.107655 0.014204 C\n0.648793 0.392345 0.514204 C\n0.351207 0.892345 0.985796 C\n0.194085 0.519341 0.334611 C\n0.805915 0.019341 0.165389 C\n0.805915 0.480659 0.665389 C\n0.194085 0.980659 0.834611 C\n0.067787 0.361512 0.179050 C\n0.932213 0.861512 0.320950 C\n0.932213 0.638488 0.820950 C\n0.067787 0.138488 0.679050 C\n0.256886 0.431028 0.195968 C\n0.743114 0.931028 0.304032 C\n0.743114 0.568972 0.804032 C\n0.256886 0.068972 0.695968 C\n0.367377 0.454995 0.535801 N\n0.632623 0.954995 0.964199 N\n0.632623 0.545005 0.464199 N\n0.367377 0.045005 0.035801 N\n0.283716 0.626186 0.379709 N\n0.716284 0.126186 0.120291 N\n0.716284 0.373814 0.620291 N\n0.283716 0.873814 0.879709 N\n0.172398 0.448201 0.238580 N\n0.827602 0.948201 0.261420 N\n0.827602 0.551799 0.761420 N\n0.172398 0.051799 0.738580 N\n0.123622 0.498678 0.382504 N\n0.876378 0.998678 0.117496 N\n0.876378 0.501322 0.617496 N\n0.123622 0.001322 0.882504 N\n0.408129 0.743020 0.540985 N\n0.591871 0.243020 0.959015 N\n0.591871 0.256980 0.459015 N\n0.408129 0.756980 0.040985 N\n0.134087 0.842994 0.128601 Cl\n0.865913 0.342994 0.371399 Cl\n0.865913 0.157006 0.871399 Cl\n0.134087 0.657006 0.628601 Cl\n0.449348 0.885959 0.289660 Cl\n0.550652 0.385959 0.210340 Cl\n0.550652 0.114041 0.710340 Cl\n0.449348 0.614041 0.789660 Cl\n0.251264 0.057442 0.401871 Cl\n0.748736 0.557442 0.098129 Cl\n0.748736 0.942558 0.598129 Cl\n0.251264 0.442558 0.901871 Cl\n",
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"elements": [
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"H",
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],
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"volume": 1277.2500552296974,
"volume_molar": 7.691779618311012,
"formula_full": "Zn4 H48 C16 N20 Cl12",
"formula_reduced": "ZnH12C4N5Cl3",
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"energy": -556.64136578,
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},
{
"id": "mp-704795",
"created_at": "2022-09-04T14:41:29.505117Z",
"structure_string": "U8 W16 O64\n1.0\n9.736903 0.000000 0.000000\n0.000000 10.339734 0.000000\n0.000000 0.000000 14.571206\nU W O\n8 16 64\ndirect\n0.725578 0.034087 0.387728 U\n0.274422 0.465913 0.887728 U\n0.225578 0.965913 0.112272 U\n0.774422 0.534087 0.612272 U\n0.274422 0.965913 0.612272 U\n0.725578 0.534087 0.112272 U\n0.774422 0.034087 0.887728 U\n0.225578 0.465913 0.387728 U\n0.684788 0.396749 0.852143 W\n0.494360 0.726362 0.441390 W\n0.494360 0.226362 0.058610 W\n0.184788 0.103251 0.852143 W\n0.815212 0.396749 0.352143 W\n0.505640 0.273638 0.558610 W\n0.005640 0.726362 0.941390 W\n0.994360 0.273638 0.058610 W\n0.815212 0.896749 0.147857 W\n0.005640 0.226362 0.558610 W\n0.994360 0.773638 0.441390 W\n0.684788 0.896749 0.647857 W\n0.315212 0.103251 0.352143 W\n0.184788 0.603251 0.647857 W\n0.315212 0.603251 0.147857 W\n0.505640 0.773638 0.941390 W\n0.251534 0.572200 0.033063 O\n0.735879 0.233946 0.821586 O\n0.235879 0.766054 0.678414 O\n0.262944 0.992278 0.770826 O\n0.586682 0.645713 0.532336 O\n0.000914 0.416498 0.351136 O\n0.127634 0.836641 0.992466 O\n0.092473 0.606840 0.867386 O\n0.111278 0.171516 0.123331 O\n0.086682 0.354287 0.967664 O\n0.251534 0.072200 0.466937 O\n0.999086 0.583502 0.648864 O\n0.888722 0.828484 0.876669 O\n0.762944 0.007722 0.729174 O\n0.500914 0.583502 0.148864 O\n0.586682 0.145713 0.967664 O\n0.264121 0.266054 0.321586 O\n0.372366 0.836641 0.492466 O\n0.913318 0.145713 0.467664 O\n0.407527 0.106840 0.132614 O\n0.413318 0.854287 0.032336 O\n0.999086 0.083502 0.851136 O\n0.388722 0.671516 0.876669 O\n0.627634 0.663359 0.992466 O\n0.762944 0.507722 0.770826 O\n0.872366 0.663359 0.492466 O\n0.248466 0.072200 0.966937 O\n0.751534 0.427800 0.466937 O\n0.248466 0.572200 0.533063 O\n0.611278 0.328484 0.123331 O\n0.262944 0.492278 0.729174 O\n0.372366 0.336641 0.007534 O\n0.388722 0.171516 0.623331 O\n0.235879 0.266054 0.821586 O\n0.735879 0.733946 0.678414 O\n0.111278 0.671516 0.376669 O\n0.592473 0.393160 0.632614 O\n0.086682 0.854287 0.532336 O\n0.500914 0.083502 0.351136 O\n0.499086 0.416498 0.851136 O\n0.237056 0.492278 0.229174 O\n0.737056 0.507722 0.270826 O\n0.627634 0.163359 0.507534 O\n0.907527 0.893160 0.367386 O\n0.907527 0.393160 0.132614 O\n0.611278 0.828484 0.376669 O\n0.000914 0.916498 0.148864 O\n0.127634 0.336641 0.507534 O\n0.913318 0.645713 0.032336 O\n0.592473 0.893160 0.867386 O\n0.764121 0.733946 0.178414 O\n0.407527 0.606840 0.367386 O\n0.237056 0.992278 0.270826 O\n0.092473 0.106840 0.632614 O\n0.764121 0.233946 0.321586 O\n0.748466 0.427800 0.966937 O\n0.872366 0.163359 0.007534 O\n0.751534 0.927800 0.033063 O\n0.748466 0.927800 0.533063 O\n0.888722 0.328484 0.623331 O\n0.413318 0.354287 0.467664 O\n0.737056 0.007722 0.229174 O\n0.499086 0.916498 0.648864 O\n0.264121 0.766054 0.178414 O\n",
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"elements": [
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],
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"formula_full": "U8 W16 O64",
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},
{
"id": "mp-1226593",
"created_at": "2022-09-04T14:41:29.509248Z",
"structure_string": "Ce2 Y2 Ga4 Pd8\n1.0\n5.700787 0.000000 0.000000\n0.000000 7.132091 0.000000\n0.000000 0.000000 7.455427\nCe Y Ga Pd\n2 2 4 8\ndirect\n0.899199 0.500000 0.533966 Ce\n0.100801 0.500000 0.033966 Ce\n0.598958 0.000000 0.466412 Y\n0.401042 0.000000 0.966412 Y\n0.598943 0.500000 0.884627 Ga\n0.401057 0.500000 0.384627 Ga\n0.898939 0.000000 0.117779 Ga\n0.101061 0.000000 0.617779 Ga\n0.337331 0.697937 0.680921 Pd\n0.662669 0.302063 0.180921 Pd\n0.164055 0.198168 0.317687 Pd\n0.835945 0.801832 0.817687 Pd\n0.164055 0.801832 0.317687 Pd\n0.835945 0.198168 0.817687 Pd\n0.337331 0.302063 0.680921 Pd\n0.662669 0.697937 0.180921 Pd\n",
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{
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"structure_string": "Li1 Er2 Tl2 W4 O16\n1.0\n4.094686 5.227760 -3.421655\n4.406487 -5.555421 -3.544129\n0.058835 -0.089546 -7.490795\nLi Er Tl W O\n1 2 2 4 16\ndirect\n0.344846 0.628166 0.241373 Li\n0.256948 0.791875 0.736943 Er\n0.757382 0.199188 0.261001 Er\n0.795055 0.202910 0.740198 Tl\n0.144371 0.894630 0.235475 Tl\n0.294313 0.312175 0.702003 W\n0.712693 0.677812 0.290552 W\n0.697323 0.687924 0.793425 W\n0.316393 0.288691 0.204562 W\n0.384016 0.259641 0.923020 O\n0.628875 0.742624 0.062172 O\n0.757371 0.613169 0.565500 O\n0.232223 0.364915 0.452221 O\n0.625114 0.914826 0.631411 O\n0.400271 0.068833 0.365428 O\n0.040192 0.331435 0.889672 O\n0.967544 0.656062 0.109248 O\n0.400181 0.619898 0.530860 O\n0.606275 0.378236 0.449477 O\n0.371067 0.586721 0.977557 O\n0.642847 0.412866 0.029904 O\n0.245146 0.049415 0.790614 O\n0.778358 0.936138 0.210189 O\n0.970003 0.771637 0.697112 O\n0.031194 0.210213 0.306511 O\n",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:41:29.520640Z",
"structure_string": "Er2 Ga8 Ni2\n1.0\n2.060016 -7.576386 0.000000\n2.060016 7.576386 0.000000\n0.000000 0.000000 6.593659\nEr Ga Ni\n2 8 2\ndirect\n0.880542 0.119458 0.750000 Er\n0.119458 0.880542 0.250000 Er\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.071024 0.928976 0.750000 Ga\n0.928976 0.071024 0.250000 Ga\n0.684957 0.315043 0.948687 Ga\n0.315043 0.684957 0.051313 Ga\n0.684957 0.315043 0.551313 Ga\n0.315043 0.684957 0.448687 Ga\n0.225484 0.774516 0.750000 Ni\n0.774516 0.225484 0.250000 Ni\n",
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{
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"structure_string": "Rb8 H12 C4 O18\n1.0\n6.993953 6.316755 0.000000\n-6.993953 6.316755 0.000000\n0.000000 3.813973 6.565340\nRb H C O\n8 12 4 18\ndirect\n0.994010 0.717242 0.041433 Rb\n0.282758 0.005990 0.458567 Rb\n0.005990 0.282758 0.958567 Rb\n0.717242 0.994010 0.541433 Rb\n0.311500 0.688500 0.250000 Rb\n0.688500 0.311500 0.750000 Rb\n0.618398 0.381602 0.250000 Rb\n0.381602 0.618398 0.750000 Rb\n0.224496 0.358590 0.536143 H\n0.641410 0.775504 0.963857 H\n0.775504 0.641410 0.463857 H\n0.358590 0.224496 0.036143 H\n0.352694 0.297466 0.621619 H\n0.702534 0.647306 0.878381 H\n0.647306 0.702534 0.378381 H\n0.297466 0.352694 0.121619 H\n0.007939 0.125686 0.655336 H\n0.874314 0.992061 0.844664 H\n0.992061 0.874314 0.344664 H\n0.125686 0.007939 0.155336 H\n0.030169 0.360599 0.343944 C\n0.639401 0.969831 0.156056 C\n0.969831 0.639401 0.656056 C\n0.360599 0.030169 0.843944 C\n0.891900 0.325626 0.350496 O\n0.674374 0.108100 0.149504 O\n0.108100 0.674374 0.649504 O\n0.325626 0.891900 0.850496 O\n0.147073 0.442436 0.169315 O\n0.557564 0.852927 0.330685 O\n0.852927 0.557564 0.830685 O\n0.442436 0.147073 0.669315 O\n0.055278 0.315257 0.512131 O\n0.684743 0.944722 0.987869 O\n0.944722 0.684743 0.487869 O\n0.315257 0.055278 0.012131 O\n0.313019 0.391247 0.571158 O\n0.608753 0.686981 0.928842 O\n0.686981 0.608753 0.428842 O\n0.391247 0.313019 0.071158 O\n0.985511 0.014489 0.750000 O\n0.014489 0.985511 0.250000 O\n",
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"formula_full": "Rb8 H12 C4 O18",
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{
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