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{
"id": "mp-1232289",
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"structure_string": "Tb16 Mg8 Se32\n1.0\n7.937597 0.000000 0.000000\n0.000000 13.286635 0.000000\n0.000000 0.000000 13.487620\nTb Mg Se\n16 8 32\ndirect\n0.882403 0.107763 0.685877 Tb\n0.117597 0.892237 0.185877 Tb\n0.882403 0.392237 0.185877 Tb\n0.117597 0.607763 0.685877 Tb\n0.380956 0.127718 0.326347 Tb\n0.619044 0.872282 0.826347 Tb\n0.380956 0.372282 0.826347 Tb\n0.619044 0.627718 0.326347 Tb\n0.628367 0.133213 0.990792 Tb\n0.371633 0.866787 0.490792 Tb\n0.628367 0.366787 0.490792 Tb\n0.371633 0.633213 0.990792 Tb\n0.128739 0.133343 0.991457 Tb\n0.871261 0.866657 0.491457 Tb\n0.128739 0.366657 0.491457 Tb\n0.871261 0.633343 0.991457 Tb\n0.381656 0.110831 0.690766 Mg\n0.618344 0.889169 0.190766 Mg\n0.381656 0.389169 0.190766 Mg\n0.618344 0.610831 0.690766 Mg\n0.878112 0.126464 0.320799 Mg\n0.121888 0.873536 0.820799 Mg\n0.878112 0.373536 0.820799 Mg\n0.121888 0.626464 0.320799 Mg\n0.877697 0.012627 0.878170 Se\n0.122303 0.987373 0.378170 Se\n0.877697 0.487373 0.378170 Se\n0.122303 0.512627 0.878170 Se\n0.377476 0.033909 0.129773 Se\n0.622524 0.966091 0.629773 Se\n0.377476 0.466091 0.629773 Se\n0.622524 0.533909 0.129773 Se\n0.372519 0.021578 0.868525 Se\n0.627481 0.978422 0.368525 Se\n0.372519 0.478422 0.368525 Se\n0.627481 0.521578 0.868525 Se\n0.872188 0.042641 0.136677 Se\n0.127812 0.957359 0.636677 Se\n0.872188 0.457359 0.636677 Se\n0.127812 0.542641 0.136677 Se\n0.879293 0.211278 0.502352 Se\n0.120707 0.788722 0.002352 Se\n0.879293 0.288722 0.002352 Se\n0.120707 0.711278 0.502352 Se\n0.379588 0.211960 0.519511 Se\n0.620412 0.788040 0.019511 Se\n0.379588 0.288040 0.019511 Se\n0.620412 0.711960 0.519511 Se\n0.127612 0.231666 0.777511 Se\n0.872388 0.768334 0.277511 Se\n0.127612 0.268334 0.277511 Se\n0.872388 0.731666 0.777511 Se\n0.631583 0.230351 0.778444 Se\n0.368417 0.769649 0.278444 Se\n0.631583 0.269649 0.278444 Se\n0.368417 0.730351 0.778444 Se\n",
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"volume": 1422.4577368153255,
"volume_molar": 15.29685842188022,
"formula_full": "Tb16 Mg8 Se32",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 29
},
{
"id": "mp-1191245",
"created_at": "2022-09-04T14:42:45.850328Z",
"structure_string": "Lu6 H18\n1.0\n3.057289 -5.295379 0.000000\n3.057289 5.295379 0.000000\n0.000000 0.000000 6.389372\nLu H\n6 18\ndirect\n0.663277 0.000000 0.750000 Lu\n0.336723 0.336723 0.750000 Lu\n0.000000 0.663277 0.750000 Lu\n0.663277 0.663277 0.250000 Lu\n0.000000 0.336723 0.250000 Lu\n0.336723 0.000000 0.250000 Lu\n0.320540 0.972140 0.908138 H\n0.651599 0.679460 0.908138 H\n0.027860 0.348401 0.908138 H\n0.320540 0.348401 0.408138 H\n0.027860 0.679460 0.408138 H\n0.651599 0.972140 0.408138 H\n0.679460 0.027860 0.091862 H\n0.348401 0.320540 0.091862 H\n0.972140 0.651599 0.091862 H\n0.679460 0.651599 0.591862 H\n0.972140 0.320540 0.591862 H\n0.348401 0.027860 0.591862 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.819907 H\n0.666667 0.333333 0.319907 H\n0.333333 0.666667 0.180093 H\n0.333333 0.666667 0.680093 H\n",
"nsites": 24,
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"elements": [
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"chemical_system": "H-Lu",
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"density_atomic": 0.11600842464869918,
"volume": 206.88152668806296,
"volume_molar": 5.191123643163381,
"formula_full": "Lu6 H18",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:52.338000Z",
"spacegroup": 165
},
{
"id": "mp-1284552",
"created_at": "2022-09-04T14:42:45.903359Z",
"structure_string": "Sr4 Ta2 Mn2 O12\n1.0\n-3.998327 -0.000619 -4.007619\n0.016472 -4.054606 -4.024756\n-3.998687 -8.073799 4.006660\nSr Ta Mn O\n4 2 2 12\ndirect\n0.377276 0.245356 0.124339 Sr\n0.873108 0.253899 0.624836 Sr\n0.122680 0.754586 0.375845 Sr\n0.626833 0.746188 0.875066 Sr\n0.008818 0.982205 0.999899 Ta\n0.491135 0.017887 0.500111 Ta\n0.250058 0.499917 0.750009 Mn\n0.749922 0.500126 0.249771 Mn\n0.615751 0.277256 0.379267 O\n0.134427 0.218035 0.873316 O\n0.600196 0.799650 0.370786 O\n0.145982 0.707487 0.882453 O\n0.106904 0.277550 0.379320 O\n0.645915 0.219439 0.872859 O\n0.884089 0.722864 0.120664 O\n0.365706 0.781915 0.626760 O\n0.899866 0.200285 0.129258 O\n0.354104 0.292311 0.617637 O\n0.393071 0.722419 0.120660 O\n0.854161 0.780626 0.627142 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07681098042531885,
"volume": 260.3794391017497,
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"formula_full": "Sr4 Ta2 Mn2 O12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:50.448000Z",
"spacegroup": 12
},
{
"id": "mp-1227141",
"created_at": "2022-09-04T14:42:46.033013Z",
"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n2.715777 -5.957345 0.000000\n2.715777 5.957345 0.000000\n0.000000 0.000000 5.650958\nCa Nd Cr O\n2 2 2 8\ndirect\n0.602942 0.397058 0.480640 Ca\n0.397058 0.602942 0.980640 Ca\n0.888159 0.111841 0.518594 Nd\n0.111841 0.888159 0.018594 Nd\n0.250382 0.749618 0.502172 Cr\n0.749618 0.250382 0.002172 Cr\n0.479765 0.024727 0.748574 O\n0.520235 0.975273 0.248574 O\n0.024727 0.479765 0.248574 O\n0.975273 0.520235 0.748574 O\n0.417930 0.582070 0.566228 O\n0.077256 0.922744 0.435217 O\n0.582070 0.417930 0.066228 O\n0.922744 0.077256 0.935217 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 182.85167063247394,
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"formula_full": "Ca2 Nd2 Cr2 O8",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:51.834000Z",
"spacegroup": 36
},
{
"id": "mp-1196618",
"created_at": "2022-09-04T14:42:46.035548Z",
"structure_string": "Co4 B40 H84 C48 Cl8\n1.0\n12.438849 0.000000 0.000000\n0.000000 9.325912 0.000000\n-6.206510 0.000000 19.623717\nCo B H C Cl\n4 40 84 48 8\ndirect\n0.813600 0.270238 0.327207 Co\n0.813600 0.229762 0.827207 Co\n0.186400 0.729762 0.672793 Co\n0.186400 0.770238 0.172793 Co\n0.856387 0.485744 0.372040 B\n0.856387 0.014256 0.872040 B\n0.143613 0.514256 0.627960 B\n0.143613 0.985744 0.127960 B\n0.849793 0.394751 0.244195 B\n0.849793 0.105249 0.744195 B\n0.150207 0.605249 0.755805 B\n0.150207 0.894751 0.255805 B\n0.828201 0.585477 0.282835 B\n0.828201 0.914523 0.782835 B\n0.171799 0.414523 0.717165 B\n0.171799 0.085477 0.217165 B\n0.714467 0.421600 0.362962 B\n0.714467 0.078400 0.862962 B\n0.285533 0.578400 0.637038 B\n0.285533 0.921600 0.137038 B\n0.707142 0.323507 0.226506 B\n0.707142 0.176493 0.726506 B\n0.292858 0.676493 0.773494 B\n0.292858 0.823507 0.273494 B\n0.729491 0.500699 0.202883 B\n0.729491 0.999301 0.702883 B\n0.270509 0.499301 0.797117 B\n0.270509 0.000699 0.297117 B\n0.736733 0.600084 0.342068 B\n0.736733 0.899916 0.842068 B\n0.263267 0.399916 0.657932 B\n0.263267 0.100084 0.157932 B\n0.679257 0.618303 0.253595 B\n0.679257 0.881697 0.753595 B\n0.320743 0.381697 0.746405 B\n0.320743 0.118303 0.246405 B\n0.609177 0.515854 0.302017 B\n0.609177 0.984146 0.802017 B\n0.390823 0.484146 0.697983 B\n0.390823 0.015854 0.197983 B\n0.604973 0.457704 0.220258 B\n0.604973 0.042296 0.720258 B\n0.395027 0.542296 0.779742 B\n0.395027 0.957704 0.279742 B\n0.003692 0.441582 0.332968 H\n0.003692 0.058418 0.832968 H\n0.996308 0.558418 0.667032 H\n0.996308 0.941582 0.167032 H\n0.914984 0.513175 0.428343 H\n0.914984 0.986825 0.928343 H\n0.085016 0.486825 0.571657 H\n0.085016 0.013175 0.071657 H\n0.903116 0.358367 0.207183 H\n0.903116 0.141633 0.707183 H\n0.096884 0.641633 0.792817 H\n0.096884 0.858367 0.292817 H\n0.886885 0.683697 0.277194 H\n0.886885 0.816303 0.777194 H\n0.113115 0.316303 0.722806 H\n0.113115 0.183697 0.222806 H\n0.697337 0.385576 0.414671 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H\n0.535240 0.923793 0.071345 H\n0.911858 0.439078 0.317991 C\n0.911858 0.060922 0.817991 C\n0.088142 0.560922 0.682009 C\n0.088142 0.939078 0.182009 C\n0.645147 0.343656 0.288325 C\n0.645147 0.156344 0.788325 C\n0.354853 0.656344 0.711675 C\n0.354853 0.843656 0.211675 C\n0.918902 0.154960 0.415672 C\n0.918902 0.345040 0.915672 C\n0.081098 0.845040 0.584328 C\n0.081098 0.654960 0.084328 C\n0.954462 0.142711 0.355179 C\n0.954462 0.357289 0.855179 C\n0.045538 0.857289 0.644821 C\n0.045538 0.642711 0.144821 C\n0.866658 0.074171 0.303135 C\n0.866658 0.425829 0.803135 C\n0.133342 0.925829 0.696865 C\n0.133342 0.574171 0.196865 C\n0.772218 0.056225 0.328094 C\n0.772218 0.443775 0.828094 C\n0.227782 0.943775 0.671906 C\n0.227782 0.556225 0.171906 C\n0.805118 0.099485 0.398848 C\n0.805118 0.400515 0.898848 C\n0.194882 0.900515 0.601152 C\n0.194882 0.599485 0.101152 C\n0.749977 0.090550 0.449755 C\n0.749977 0.409450 0.949755 C\n0.250023 0.909450 0.550245 C\n0.250023 0.590550 0.050245 C\n0.807349 0.137123 0.514491 C\n0.807349 0.362877 0.014491 C\n0.192651 0.862877 0.485509 C\n0.192651 0.637123 0.985509 C\n0.918962 0.193179 0.530854 C\n0.918962 0.306821 0.030854 C\n0.081038 0.806821 0.469146 C\n0.081038 0.693179 0.969146 C\n0.975446 0.202766 0.482653 C\n0.975446 0.297234 0.982653 C\n0.024554 0.797234 0.517347 C\n0.024554 0.702766 0.017347 C\n0.412431 0.334753 0.436087 C\n0.412431 0.165247 0.936087 C\n0.587569 0.665247 0.563913 C\n0.587569 0.834753 0.063913 C\n0.474975 0.262901 0.518780 Cl\n0.474975 0.237099 0.018780 Cl\n0.525025 0.737099 0.481220 Cl\n0.525025 0.762901 0.981220 Cl\n0.274392 0.402838 0.425199 Cl\n0.274392 0.097162 0.925199 Cl\n0.725608 0.597162 0.574801 Cl\n0.725608 0.902838 0.074801 Cl\n",
"nsites": 184,
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{
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"structure_string": "Cs1 Ca1 H3\n1.0\n4.621186 0.000000 0.000000\n0.000000 4.621186 0.000000\n0.000000 0.000000 4.621186\nCs Ca H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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{
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