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{
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{
"id": "mp-1191983",
"created_at": "2022-09-04T14:45:39.643727Z",
"structure_string": "Mg4 S4 O16\n1.0\n5.047836 0.000000 0.000000\n0.000000 12.139129 0.000000\n-5.038529 0.000000 5.832009\nMg S O\n4 4 16\ndirect\n0.183393 0.233648 0.322574 Mg\n0.183393 0.266352 0.822574 Mg\n0.816607 0.766352 0.677426 Mg\n0.816607 0.733648 0.177426 Mg\n0.739324 0.116584 0.823031 S\n0.739324 0.383416 0.323031 S\n0.260676 0.883416 0.176969 S\n0.260676 0.616584 0.676969 S\n0.074457 0.179239 0.025303 O\n0.074457 0.320761 0.525303 O\n0.925543 0.820761 0.974697 O\n0.925543 0.679239 0.474697 O\n0.667979 0.321865 0.119440 O\n0.667979 0.178135 0.619440 O\n0.332021 0.678135 0.880560 O\n0.332021 0.821865 0.380560 O\n0.448966 0.360482 0.324616 O\n0.448966 0.139518 0.824616 O\n0.551034 0.639518 0.675384 O\n0.551034 0.860482 0.175384 O\n0.894485 0.116082 0.324799 O\n0.894485 0.383918 0.824799 O\n0.105515 0.883918 0.675201 O\n0.105515 0.616082 0.175201 O\n",
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{
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"structure_string": "Dy2 Fe4\n1.0\n0.000000 3.632220 3.632220\n3.632220 0.000000 3.632220\n3.632220 3.632220 0.000000\nDy Fe\n2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.250000 Dy\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n",
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"spacegroup": 227
},
{
"id": "mp-982387",
"created_at": "2022-09-04T14:45:39.654492Z",
"structure_string": "Pm2 Zn1 Hg1\n1.0\n0.000000 3.751008 3.751008\n3.751008 0.000000 3.751008\n3.751008 3.751008 0.000000\nPm Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"density": 8.746798888417079,
"density_atomic": 0.037895358893568036,
"volume": 105.55382286348839,
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"formula_full": "Pm2 Zn1 Hg1",
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{
"id": "mp-1182639",
"created_at": "2022-09-04T14:45:39.660540Z",
"structure_string": "Ca6 B10 Cl4 O42\n1.0\n7.394340 0.000000 0.000000\n0.000000 8.806473 0.000000\n0.000000 8.684733 14.746637\nCa B Cl O\n6 10 4 42\ndirect\n0.560532 0.995255 0.004050 Ca\n0.439468 0.995255 0.504050 Ca\n0.697133 0.441299 0.398269 Ca\n0.302867 0.441299 0.898269 Ca\n0.404850 0.225852 0.622135 Ca\n0.595150 0.225852 0.122135 Ca\n0.560726 0.890261 0.344596 B\n0.439274 0.890261 0.844596 B\n0.540890 0.551895 0.181998 B\n0.459110 0.551895 0.681998 B\n0.419894 0.783902 0.730868 B\n0.580106 0.783902 0.230868 B\n0.490788 0.658666 0.013978 B\n0.509212 0.658666 0.513978 B\n0.459520 0.217797 0.804856 B\n0.540480 0.217797 0.304856 B\n0.936490 0.040595 0.811013 Cl\n0.063510 0.040595 0.311013 Cl\n0.999329 0.684516 0.527270 Cl\n0.000671 0.684516 0.027270 Cl\n0.582677 0.764439 0.318618 O\n0.417323 0.764439 0.818618 O\n0.540463 0.829968 0.436420 O\n0.459537 0.829968 0.936420 O\n0.441373 0.067181 0.783226 O\n0.558627 0.067181 0.283226 O\n0.571987 0.610534 0.242966 O\n0.428013 0.610534 0.742966 O\n0.546158 0.377589 0.208449 O\n0.453842 0.377589 0.708449 O\n0.506658 0.679080 0.092109 O\n0.493342 0.679080 0.592109 O\n0.407905 0.933949 0.653450 O\n0.592095 0.933949 0.153450 O\n0.844023 0.844669 0.676447 O\n0.155977 0.844669 0.176447 O\n0.608998 0.533991 0.005654 O\n0.391002 0.533991 0.505654 O\n0.402104 0.501820 0.021955 O\n0.597896 0.501820 0.521955 O\n0.326162 0.216646 0.865038 O\n0.673838 0.216646 0.365038 O\n0.621312 0.202165 0.854310 O\n0.378688 0.202165 0.354310 O\n0.508875 0.243470 0.494531 O\n0.491125 0.243470 0.994531 O\n0.910913 0.166692 0.683457 O\n0.089087 0.166692 0.183457 O\n0.055846 0.216076 0.636833 O\n0.944154 0.216076 0.136833 O\n0.032859 0.320233 0.459447 O\n0.967141 0.320233 0.959447 O\n0.171262 0.941123 0.093290 O\n0.828738 0.941123 0.593290 O\n0.950833 0.643554 0.454274 O\n0.049167 0.643554 0.954274 O\n0.888439 0.851029 0.995606 O\n0.111561 0.851029 0.495606 O\n0.005419 0.516288 0.312598 O\n0.994581 0.516288 0.812598 O\n0.114727 0.412762 0.380084 O\n0.885273 0.412762 0.880084 O\n",
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"elements": [
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"O"
],
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"density": 2.010004979529011,
"density_atomic": 0.06456501788344562,
"volume": 960.2723275307372,
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"formula_full": "Ca6 B10 Cl4 O42",
"formula_reduced": "Ca3B5Cl2O21",
"formula_anonymous": "A2B3C5D21",
"energy": -381.84108766,
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"spacegroup": 7
},
{
"id": "mp-1227524",
"created_at": "2022-09-04T14:45:39.826080Z",
"structure_string": "Ba1 Ti1 I6 O18\n1.0\n5.042593 -5.777488 0.000000\n5.042593 5.777488 0.000000\n-1.576893 0.000000 7.504700\nBa Ti I O\n1 1 6 18\ndirect\n0.621154 0.621154 0.621154 Ba\n0.009297 0.009297 0.009297 Ti\n0.629344 0.841995 0.199568 I\n0.199568 0.629344 0.841995 I\n0.841995 0.199568 0.629344 I\n0.372046 0.161063 0.792873 I\n0.792873 0.372046 0.161063 I\n0.161063 0.792873 0.372046 I\n0.797592 0.834750 0.044247 O\n0.044247 0.797592 0.834750 O\n0.834750 0.044247 0.797592 O\n0.200364 0.165163 0.947861 O\n0.947861 0.200364 0.165163 O\n0.165163 0.947861 0.200364 O\n0.581727 0.600908 0.189078 O\n0.189078 0.581727 0.600908 O\n0.600908 0.189078 0.581727 O\n0.421566 0.404196 0.814327 O\n0.814327 0.421566 0.404196 O\n0.404196 0.814327 0.421566 O\n0.788470 0.886111 0.410661 O\n0.410661 0.788470 0.886111 O\n0.886111 0.410661 0.788470 O\n0.205117 0.106521 0.593560 O\n0.593560 0.205117 0.106521 O\n0.106521 0.593560 0.205117 O\n",
"nsites": 26,
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"elements": [
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"density": 4.688377730488108,
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"formula_full": "Ba1 Ti1 I6 O18",
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"formula_anonymous": "ABC6D18",
"energy": -143.19181308,
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{
"id": "mp-25841",
"created_at": "2022-09-04T14:45:39.398568Z",
"structure_string": "Li4 Ni2 P10 O30\n1.0\n13.371076 0.000000 0.000000\n0.000000 5.158530 0.000000\n0.000000 1.751901 8.628504\nLi Ni P O\n4 2 10 30\ndirect\n0.883876 0.935723 0.101867 Li\n0.616124 0.935723 0.101867 Li\n0.116124 0.064277 0.898133 Li\n0.383876 0.064277 0.898133 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.639216 0.006130 0.515301 P\n0.076174 0.340908 0.187062 P\n0.139216 0.993870 0.484699 P\n0.750000 0.455632 0.011000 P\n0.923826 0.659092 0.812938 P\n0.360784 0.993870 0.484699 P\n0.860784 0.006130 0.515301 P\n0.423826 0.340908 0.187062 P\n0.250000 0.544368 0.989000 P\n0.576174 0.659092 0.812938 P\n0.855462 0.862584 0.692786 O\n0.250000 0.287220 0.934552 O\n0.250000 0.805608 0.880040 O\n0.007169 0.486409 0.279065 O\n0.343024 0.553754 0.108353 O\n0.750000 0.964220 0.458855 O\n0.750000 0.194392 0.119960 O\n0.644538 0.862584 0.692786 O\n0.656976 0.446246 0.891647 O\n0.144538 0.137416 0.307214 O\n0.250000 0.035780 0.541145 O\n0.125242 0.699703 0.493739 O\n0.625242 0.300297 0.506261 O\n0.750000 0.712780 0.065448 O\n0.969433 0.803982 0.926074 O\n0.874758 0.300297 0.506261 O\n0.469433 0.196018 0.073926 O\n0.572366 0.859867 0.423103 O\n0.156976 0.553754 0.108353 O\n0.843024 0.446246 0.891647 O\n0.072366 0.140133 0.576897 O\n0.927634 0.859867 0.423103 O\n0.030567 0.196018 0.073926 O\n0.355462 0.137416 0.307214 O\n0.992831 0.513591 0.720935 O\n0.374758 0.699703 0.493739 O\n0.427634 0.140133 0.576897 O\n0.492831 0.486409 0.279065 O\n0.507169 0.513591 0.720935 O\n0.530567 0.803982 0.926074 O\n",
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{
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"density_atomic": 0.047310992761702864,
"volume": 253.64084115592092,
"volume_molar": 12.728840399381308,
"formula_full": "Lu2 Cu2 Pb2 S6",
"formula_reduced": "LuCuPbS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 36
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{
"id": "mp-7756",
"created_at": "2022-09-04T14:45:39.479213Z",
"structure_string": "Sr4 Li4 Sb4\n1.0\n4.844926 0.000000 0.000000\n0.000000 8.077111 0.000000\n0.000000 0.000000 8.520813\nSr Li Sb\n4 4 4\ndirect\n0.750000 0.996015 0.293553 Sr\n0.250000 0.003985 0.706447 Sr\n0.750000 0.496015 0.206447 Sr\n0.250000 0.503985 0.793553 Sr\n0.750000 0.842486 0.925123 Li\n0.250000 0.157514 0.074877 Li\n0.750000 0.342486 0.574877 Li\n0.250000 0.657514 0.425123 Li\n0.250000 0.777198 0.094328 Sb\n0.750000 0.222802 0.905672 Sb\n0.250000 0.277198 0.405672 Sb\n0.750000 0.722802 0.594328 Sb\n",
"nsites": 12,
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"formula_full": "Sr4 Li4 Sb4",
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{
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"structure_string": "Li4 Cr1 W3 O12\n1.0\n5.182127 0.000000 0.000000\n-0.006526 5.478441 0.000000\n-0.053828 -0.543485 7.488818\nLi Cr W O\n4 1 3 12\ndirect\n0.997590 0.441140 0.303285 Li\n0.504011 0.921213 0.770365 Li\n0.004594 0.484935 0.746795 Li\n0.492154 0.927576 0.299960 Li\n0.500780 0.498782 0.497871 Cr\n0.997102 0.001703 0.005740 W\n0.004059 0.001945 0.505955 W\n0.500866 0.497052 0.999336 W\n0.293308 0.194312 0.435846 O\n0.124093 0.007548 0.751786 O\n0.305605 0.824397 0.057809 O\n0.193546 0.709622 0.437628 O\n0.817951 0.700221 0.929204 O\n0.386786 0.518106 0.756430 O\n0.616056 0.510502 0.240864 O\n0.175820 0.309253 0.059404 O\n0.818437 0.306461 0.547213 O\n0.695005 0.180802 0.931120 O\n0.873463 0.004732 0.244953 O\n0.698773 0.817294 0.549637 O\n",
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{
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{
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}