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{
"id": "mp-733858",
"created_at": "2022-09-04T14:40:33.449520Z",
"structure_string": "Ca2 H8 Se4 O14\n1.0\n6.861185 0.000000 0.000000\n0.196516 7.030786 0.000000\n0.124322 2.338086 7.080067\nCa H Se O\n2 8 4 14\ndirect\n0.125495 0.771076 0.925127 Ca\n0.874505 0.228924 0.074873 Ca\n0.530507 0.760314 0.735067 H\n0.469493 0.239686 0.264933 H\n0.016372 0.545481 0.655037 H\n0.983628 0.454519 0.344963 H\n0.698861 0.791566 0.479466 H\n0.301139 0.208434 0.520534 H\n0.653912 0.572436 0.601442 H\n0.346088 0.427564 0.398558 H\n0.659234 0.749792 0.038417 Se\n0.340766 0.250208 0.961583 Se\n0.130859 0.820611 0.396451 Se\n0.869141 0.179389 0.603549 Se\n0.797031 0.957524 0.954203 O\n0.202969 0.042476 0.045797 O\n0.814970 0.586196 0.983653 O\n0.185030 0.413804 0.016347 O\n0.474350 0.787261 0.856254 O\n0.525650 0.212739 0.143746 O\n0.101460 0.082133 0.645228 O\n0.898540 0.917867 0.354772 O\n0.140697 0.638238 0.286161 O\n0.859303 0.361762 0.713839 O\n0.109924 0.659110 0.640923 O\n0.890076 0.340890 0.359077 O\n0.592300 0.708112 0.554581 O\n0.407700 0.291888 0.445419 O\n",
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},
{
"id": "mp-1194713",
"created_at": "2022-09-04T14:40:30.472830Z",
"structure_string": "Rb14 Fe8 Te16\n1.0\n4.505928 10.101202 0.000000\n-4.505928 10.101202 0.000000\n0.000000 8.283766 15.779625\nRb Fe Te\n14 8 16\ndirect\n0.244647 0.755353 0.250000 Rb\n0.755353 0.244647 0.750000 Rb\n0.241790 0.750616 0.491847 Rb\n0.249384 0.758210 0.008153 Rb\n0.758210 0.249384 0.508153 Rb\n0.750616 0.241790 0.991847 Rb\n0.012581 0.501280 0.115549 Rb\n0.498720 0.987419 0.384451 Rb\n0.987419 0.498720 0.884451 Rb\n0.501280 0.012581 0.615549 Rb\n0.022664 0.490923 0.364249 Rb\n0.509077 0.977336 0.135751 Rb\n0.977336 0.509077 0.635751 Rb\n0.490923 0.022664 0.864249 Rb\n0.695417 0.407252 0.172223 Fe\n0.592748 0.304583 0.327777 Fe\n0.304583 0.592748 0.827777 Fe\n0.407252 0.695417 0.672223 Fe\n0.897567 0.203821 0.274423 Fe\n0.796179 0.102433 0.225577 Fe\n0.102433 0.796179 0.725577 Fe\n0.203821 0.897567 0.774423 Fe\n0.661349 0.511661 0.292403 Te\n0.488339 0.338651 0.207597 Te\n0.338651 0.488339 0.707597 Te\n0.511661 0.661349 0.792403 Te\n0.003871 0.170270 0.116541 Te\n0.829730 0.996129 0.383459 Te\n0.996129 0.829730 0.883459 Te\n0.170270 0.003871 0.616541 Te\n0.663541 0.608792 0.547923 Te\n0.391208 0.336459 0.952077 Te\n0.336459 0.391208 0.452077 Te\n0.608792 0.663541 0.047923 Te\n0.879966 0.852507 0.185207 Te\n0.147493 0.120034 0.314793 Te\n0.120034 0.147493 0.814793 Te\n0.852507 0.879966 0.685207 Te\n",
"nsites": 38,
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"elements": [
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"Fe",
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],
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"density": 4.259826497486726,
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"volume": 1436.4283820206974,
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"formula_full": "Rb14 Fe8 Te16",
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"energy": -157.13599114000002,
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},
{
"id": "mp-571593",
"created_at": "2022-09-04T14:40:28.506546Z",
"structure_string": "Cd12 I24\n1.0\n2.168774 -3.756427 0.000000\n2.168774 3.756427 0.000000\n0.000000 0.000000 88.927148\nCd I\n12 24\ndirect\n0.333333 0.666667 0.687509 Cd\n0.666667 0.333333 0.020847 Cd\n0.666667 0.333333 0.770817 Cd\n0.333333 0.666667 0.270815 Cd\n0.333333 0.666667 0.604142 Cd\n0.333333 0.666667 0.354183 Cd\n0.333333 0.666667 0.104152 Cd\n0.333333 0.666667 0.854183 Cd\n0.333333 0.666667 0.937473 Cd\n0.333333 0.666667 0.437481 Cd\n0.333333 0.666667 0.520842 Cd\n0.333333 0.666667 0.187508 Cd\n0.000000 0.000000 0.168145 I\n0.666667 0.333333 0.706885 I\n0.333333 0.666667 0.790201 I\n0.666667 0.333333 0.456866 I\n0.000000 0.000000 0.418115 I\n0.666667 0.333333 0.123534 I\n0.000000 0.000000 0.251443 I\n0.000000 0.000000 0.584772 I\n0.000000 0.000000 0.668145 I\n0.666667 0.333333 0.623531 I\n0.666667 0.333333 0.206885 I\n0.666667 0.333333 0.873555 I\n0.000000 0.000000 0.918100 I\n0.000000 0.000000 0.834815 I\n0.333333 0.666667 0.040223 I\n0.000000 0.000000 0.501478 I\n0.000000 0.000000 0.084783 I\n0.666667 0.333333 0.956862 I\n0.000000 0.000000 0.334812 I\n0.666667 0.333333 0.290199 I\n0.000000 0.000000 0.751446 I\n0.666667 0.333333 0.540218 I\n0.666667 0.333333 0.373555 I\n0.000000 0.000000 0.001479 I\n",
"nsites": 36,
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],
"chemical_system": "Cd-I",
"density": 5.036382650683032,
"density_atomic": 0.02484556568993741,
"volume": 1448.9507081169095,
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"formula_full": "Cd12 I24",
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"spacegroup": 156
},
{
"id": "mp-570869",
"created_at": "2022-09-04T14:40:31.277094Z",
"structure_string": "Li2 Nb6 In2 Cl18\n1.0\n9.081729 -0.016100 -2.439228\n-2.393288 7.888979 -4.640954\n0.025551 0.029704 9.471208\nLi Nb In Cl\n2 6 2 18\ndirect\n0.617971 0.048023 0.188707 Li\n0.382029 0.951977 0.811293 Li\n0.139468 0.571377 0.246663 Nb\n0.860532 0.428623 0.753337 Nb\n0.132251 0.345257 0.892413 Nb\n0.857814 0.299535 0.978797 Nb\n0.867749 0.654743 0.107587 Nb\n0.142186 0.700465 0.021203 Nb\n0.343021 0.268031 0.484317 In\n0.656979 0.731969 0.515683 In\n0.002741 0.652117 0.734319 Cl\n0.679891 0.598171 0.834092 Cl\n0.332586 0.962557 0.057087 Cl\n0.987794 0.081750 0.849461 Cl\n0.008175 0.762989 0.416082 Cl\n0.670032 0.336701 0.439177 Cl\n0.322236 0.555376 0.900323 Cl\n0.320109 0.401829 0.165908 Cl\n0.299891 0.154532 0.752115 Cl\n0.997259 0.347883 0.265681 Cl\n0.677764 0.444624 0.099677 Cl\n0.669210 0.176547 0.681695 Cl\n0.700109 0.845468 0.247885 Cl\n0.012206 0.918250 0.150539 Cl\n0.991825 0.237011 0.583918 Cl\n0.329968 0.663299 0.560823 Cl\n0.667414 0.037443 0.942913 Cl\n0.330790 0.823453 0.318305 Cl\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5136217689530684,
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"volume": 680.1240993556651,
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"formula_full": "Li2 Nb6 In2 Cl18",
"formula_reduced": "LiNb3InCl9",
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"energy": -150.20194572,
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"spacegroup": 2
},
{
"id": "mp-19421",
"created_at": "2022-09-04T14:40:28.514801Z",
"structure_string": "Fe2 W2 O8\n1.0\n4.820166 0.036365 0.000579\n0.038615 5.115202 0.000313\n0.000705 0.000328 5.769494\nFe W O\n2 2 8\ndirect\n0.499984 0.749987 0.334004 Fe\n0.499978 0.250010 0.665965 Fe\n0.000007 0.250015 0.172822 W\n0.999993 0.750029 0.827185 W\n0.744449 0.393125 0.373506 O\n0.255449 0.106742 0.373395 O\n0.255550 0.606864 0.626535 O\n0.744548 0.893203 0.626572 O\n0.788794 0.433205 0.890021 O\n0.211253 0.066834 0.889940 O\n0.788790 0.933193 0.110044 O\n0.211206 0.566792 0.110013 O\n",
"nsites": 12,
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],
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"density": 7.090244883857488,
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"volume": 142.24524805758372,
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"formula_full": "Fe2 W2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "mp-29401",
"created_at": "2022-09-04T14:40:32.619619Z",
"structure_string": "Er20 C8 Br36\n1.0\n16.454052 0.000000 0.000000\n0.000000 10.157481 0.000000\n0.000000 7.114314 11.394755\nEr C Br\n20 8 36\ndirect\n0.813824 0.209655 0.945702 Er\n0.313824 0.790345 0.554298 Er\n0.186176 0.790345 0.054298 Er\n0.686176 0.209655 0.445702 Er\n0.944027 0.989021 0.262496 Er\n0.444027 0.010979 0.237504 Er\n0.055973 0.010979 0.737504 Er\n0.555973 0.989021 0.762496 Er\n0.441522 0.645487 0.809950 Er\n0.941522 0.354513 0.690050 Er\n0.558478 0.354513 0.190050 Er\n0.058478 0.645487 0.309950 Er\n0.462368 0.160779 0.467020 Er\n0.962368 0.839221 0.032980 Er\n0.537632 0.839221 0.532980 Er\n0.037632 0.160779 0.967020 Er\n0.339339 0.986855 0.719455 Er\n0.839339 0.013145 0.780545 Er\n0.660661 0.013145 0.280545 Er\n0.160661 0.986855 0.219455 Er\n0.411496 0.873693 0.617919 C\n0.911496 0.126307 0.882081 C\n0.588504 0.126307 0.382081 C\n0.088504 0.873693 0.117919 C\n0.970556 0.073148 0.831470 C\n0.470556 0.926852 0.668530 C\n0.029444 0.926852 0.168530 C\n0.529444 0.073148 0.331470 C\n0.317736 0.698178 0.936137 Br\n0.817736 0.301822 0.563863 Br\n0.682264 0.301822 0.063863 Br\n0.182264 0.698178 0.436137 Br\n0.433386 0.087386 0.844351 Br\n0.933386 0.912614 0.655649 Br\n0.566614 0.912614 0.155649 Br\n0.066614 0.087386 0.344351 Br\n0.561335 0.536938 0.734842 Br\n0.061335 0.463062 0.765158 Br\n0.438665 0.463062 0.265158 Br\n0.938665 0.536938 0.234842 Br\n0.328848 0.279541 0.531290 Br\n0.828848 0.720459 0.968710 Br\n0.671152 0.720459 0.468710 Br\n0.171152 0.279541 0.031290 Br\n0.306595 0.904808 0.139900 Br\n0.806595 0.095192 0.360100 Br\n0.693405 0.095192 0.860100 Br\n0.193405 0.904808 0.639900 Br\n0.201446 0.079189 0.826712 Br\n0.701446 0.920811 0.673288 Br\n0.798554 0.920811 0.173288 Br\n0.298554 0.079189 0.326712 Br\n0.179837 0.499833 0.251090 Br\n0.679837 0.500167 0.248910 Br\n0.820163 0.500167 0.748910 Br\n0.320163 0.499833 0.751090 Br\n0.057165 0.319946 0.541724 Br\n0.557165 0.680054 0.958276 Br\n0.942835 0.680054 0.458276 Br\n0.442835 0.319946 0.041724 Br\n0.070329 0.704573 0.940640 Br\n0.570329 0.295427 0.559360 Br\n0.929671 0.295427 0.059360 Br\n0.429671 0.704573 0.440640 Br\n",
"nsites": 64,
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],
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"density": 5.508733401984319,
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"volume": 1904.425008543984,
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"formula_full": "Er20 C8 Br36",
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"energy": -344.77375903,
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"updated_at": "2021-11-28T01:35:04.190000Z",
"spacegroup": 14
},
{
"id": "mp-1061395",
"created_at": "2022-09-04T14:40:28.799630Z",
"structure_string": "Na1 O1\n1.0\n2.886530 0.000000 0.000000\n0.000000 2.886530 0.000000\n0.000000 0.000000 2.886530\nNa O\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"density": 2.6919367590759715,
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"volume": 24.050727991821077,
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"formula_full": "Na1 O1",
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"updated_at": "2021-11-28T01:34:50.687000Z",
"spacegroup": 221
},
{
"id": "mp-27336",
"created_at": "2022-09-04T14:40:28.519239Z",
"structure_string": "Cs4 Cu4 Br12\n1.0\n3.919334 -6.498555 0.000000\n3.919334 6.498555 0.000000\n0.000000 0.000000 13.059745\nCs Cu Br\n4 4 12\ndirect\n0.011761 0.011761 0.000000 Cs\n0.988239 0.988239 0.500000 Cs\n0.681406 0.318594 0.750000 Cs\n0.318594 0.681406 0.250000 Cs\n0.656364 0.354677 0.121735 Cu\n0.343636 0.645323 0.621735 Cu\n0.354677 0.656364 0.878265 Cu\n0.645323 0.343636 0.378265 Cu\n0.935555 0.472954 0.481937 Br\n0.064445 0.527046 0.981937 Br\n0.500379 0.500379 0.500000 Br\n0.499621 0.499621 0.000000 Br\n0.797466 0.202534 0.250000 Br\n0.202534 0.797466 0.750000 Br\n0.333460 0.191547 0.287811 Br\n0.666540 0.808453 0.787811 Br\n0.191547 0.333460 0.712189 Br\n0.808453 0.666540 0.212189 Br\n0.472954 0.935555 0.518063 Br\n0.527046 0.064445 0.018063 Br\n",
"nsites": 20,
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],
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"formula_full": "Cs4 Cu4 Br12",
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{
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{
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{
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}