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{
"id": "mp-1212919",
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"structure_string": "Dy16 Cd4 Pt4\n1.0\n0.000000 6.861860 6.861860\n6.861860 0.000000 6.861860\n6.861860 6.861860 0.000000\nDy Cd Pt\n16 4 4\ndirect\n0.351586 0.351586 0.351586 Dy\n0.351586 0.351586 0.945243 Dy\n0.351586 0.945243 0.351586 Dy\n0.945243 0.351586 0.351586 Dy\n0.810306 0.189694 0.189694 Dy\n0.189694 0.810306 0.810306 Dy\n0.189694 0.810306 0.189694 Dy\n0.810306 0.189694 0.810306 Dy\n0.189694 0.189694 0.810306 Dy\n0.810306 0.810306 0.189694 Dy\n0.934924 0.565076 0.565076 Dy\n0.565076 0.934924 0.934924 Dy\n0.565076 0.934924 0.565076 Dy\n0.934924 0.565075 0.934924 Dy\n0.565076 0.565076 0.934924 Dy\n0.934924 0.934924 0.565075 Dy\n0.581861 0.581861 0.581861 Cd\n0.581861 0.581861 0.254416 Cd\n0.581861 0.254416 0.581861 Cd\n0.254416 0.581861 0.581861 Cd\n0.142996 0.142996 0.142996 Pt\n0.142996 0.142996 0.571013 Pt\n0.142996 0.571013 0.142996 Pt\n0.571013 0.142996 0.142996 Pt\n",
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{
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"structure_string": "Cd7 I14\n1.0\n2.173365 -3.764378 0.000000\n2.173365 3.764378 0.000000\n0.000000 0.000000 51.393356\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178594 Cd\n0.333333 0.666667 0.035692 Cd\n0.333333 0.666667 0.892873 Cd\n0.000000 0.000000 0.749991 Cd\n0.333333 0.666667 0.321415 Cd\n0.333333 0.666667 0.464284 Cd\n0.000000 0.000000 0.607135 Cd\n0.666667 0.333333 0.212185 I\n0.000000 0.000000 0.430690 I\n0.333333 0.666667 0.573571 I\n0.333333 0.666667 0.716414 I\n0.666667 0.333333 0.926445 I\n0.666667 0.333333 0.354995 I\n0.000000 0.000000 0.859289 I\n0.666667 0.333333 0.640723 I\n0.333333 0.666667 0.145009 I\n0.666667 0.333333 0.497892 I\n0.666667 0.333333 0.783572 I\n0.666667 0.333333 0.069279 I\n0.000000 0.000000 0.002135 I\n0.000000 0.000000 0.287819 I\n",
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{
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"structure_string": "Cu28 P4 S24\n1.0\n9.637410 0.000000 0.000000\n0.000000 9.637410 0.000000\n0.000000 0.000000 9.637410\nCu P S\n28 4 24\ndirect\n0.234594 0.926000 0.905735 Cu\n0.094265 0.734594 0.574000 Cu\n0.426000 0.594265 0.765406 Cu\n0.734594 0.574000 0.094265 Cu\n0.594265 0.765406 0.426000 Cu\n0.926000 0.905735 0.234594 Cu\n0.765406 0.426000 0.594265 Cu\n0.905735 0.234594 0.926000 Cu\n0.574000 0.094265 0.734594 Cu\n0.265406 0.074000 0.405735 Cu\n0.405735 0.265406 0.074000 Cu\n0.074000 0.405735 0.265406 Cu\n0.013389 0.777284 0.995025 Cu\n0.004975 0.513389 0.722716 Cu\n0.277284 0.504975 0.986611 Cu\n0.513389 0.722716 0.004975 Cu\n0.504975 0.986611 0.277284 Cu\n0.777284 0.995025 0.013389 Cu\n0.986611 0.277284 0.504975 Cu\n0.995025 0.013389 0.777284 Cu\n0.722716 0.004975 0.513389 Cu\n0.486611 0.222716 0.495025 Cu\n0.495025 0.486611 0.222716 Cu\n0.222716 0.495025 0.486611 Cu\n0.356401 0.856401 0.643599 Cu\n0.856401 0.643599 0.356401 Cu\n0.643599 0.356401 0.856401 Cu\n0.143599 0.143599 0.143599 Cu\n0.747240 0.247240 0.252760 P\n0.247240 0.252760 0.747240 P\n0.252760 0.747240 0.247240 P\n0.752760 0.752760 0.752760 P\n0.871689 0.371689 0.128311 S\n0.371689 0.128311 0.871689 S\n0.128311 0.871689 0.371689 S\n0.628311 0.628311 0.628311 S\n0.369525 0.870961 0.116592 S\n0.883408 0.869525 0.629039 S\n0.370961 0.383408 0.630475 S\n0.869525 0.629039 0.883408 S\n0.383408 0.630475 0.370961 S\n0.870961 0.116592 0.369525 S\n0.630475 0.370961 0.383408 S\n0.116592 0.369525 0.870961 S\n0.629039 0.883408 0.869525 S\n0.130475 0.129039 0.616592 S\n0.616592 0.130475 0.129039 S\n0.129039 0.616592 0.130475 S\n0.227520 0.727520 0.772480 S\n0.727520 0.772480 0.227520 S\n0.772480 0.227520 0.727520 S\n0.272480 0.272480 0.272480 S\n0.487329 0.987329 0.512671 S\n0.987329 0.512671 0.487329 S\n0.512671 0.487329 0.987329 S\n0.012671 0.012671 0.012671 S\n",
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"formula_full": "Cu28 P4 S24",
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"spacegroup": 198
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{
"id": "mp-1203475",
"created_at": "2022-09-04T14:47:09.694297Z",
"structure_string": "Tm12 In4 S24\n1.0\n3.822795 0.000000 0.000000\n0.000000 13.259051 0.000000\n0.000000 0.000000 16.499575\nTm In S\n12 4 24\ndirect\n0.253534 0.035846 0.775941 Tm\n0.253534 0.964154 0.224059 Tm\n0.746466 0.464154 0.275941 Tm\n0.746466 0.535846 0.724059 Tm\n0.264743 0.246395 0.611271 Tm\n0.264743 0.753605 0.388729 Tm\n0.735257 0.253605 0.111271 Tm\n0.735257 0.746395 0.888729 Tm\n0.747664 0.309448 0.856170 Tm\n0.747664 0.690552 0.143830 Tm\n0.252336 0.190552 0.356170 Tm\n0.252336 0.809448 0.643830 Tm\n0.753045 0.000000 0.500000 In\n0.246955 0.500000 0.000000 In\n0.390807 0.500000 0.500000 In\n0.609193 0.000000 0.000000 In\n0.769639 0.396443 0.594748 S\n0.769639 0.603557 0.405252 S\n0.230361 0.103557 0.094748 S\n0.230361 0.896443 0.905252 S\n0.246597 0.305511 0.979929 S\n0.246597 0.694489 0.020071 S\n0.753403 0.194489 0.479929 S\n0.753403 0.805511 0.520071 S\n0.750621 0.107980 0.882916 S\n0.750621 0.892020 0.117084 S\n0.249379 0.392020 0.382916 S\n0.249379 0.607980 0.617084 S\n0.760075 0.179230 0.716843 S\n0.760075 0.820770 0.283157 S\n0.239925 0.320770 0.216843 S\n0.239925 0.679230 0.783157 S\n0.249314 0.384190 0.756429 S\n0.249314 0.615810 0.243571 S\n0.750686 0.115810 0.256429 S\n0.750686 0.884190 0.743571 S\n0.253909 0.020920 0.606634 S\n0.253909 0.979080 0.393366 S\n0.746091 0.479080 0.106634 S\n0.746091 0.520920 0.893366 S\n",
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},
{
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"created_at": "2022-09-04T14:47:09.694340Z",
"structure_string": "Th2 Si3 Ru1\n1.0\n-2.037036 2.100617 7.223572\n2.037036 -2.100617 7.223572\n2.037036 2.100617 -7.223572\nTh Si Ru\n2 3 1\ndirect\n0.747479 0.247479 0.500000 Th\n0.001661 0.001661 0.000000 Th\n0.582883 0.582883 0.000000 Si\n0.331661 0.831661 0.500000 Si\n0.418655 0.418655 0.000000 Si\n0.167661 0.667661 0.500000 Ru\n",
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{
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"structure_string": "Ge4 Cl16\n1.0\n7.028178 0.000000 0.000000\n0.000000 10.583650 0.000000\n0.000000 2.370817 10.407848\nGe Cl\n4 16\ndirect\n0.073038 0.251992 0.859254 Ge\n0.573038 0.748008 0.640746 Ge\n0.926962 0.748008 0.140746 Ge\n0.426962 0.251992 0.359254 Ge\n0.360014 0.197310 0.910198 Cl\n0.860014 0.802690 0.589802 Cl\n0.639986 0.802690 0.089802 Cl\n0.139986 0.197310 0.410198 Cl\n0.568440 0.298931 0.519898 Cl\n0.068440 0.701069 0.980102 Cl\n0.431560 0.701069 0.480102 Cl\n0.931560 0.298931 0.019898 Cl\n0.429121 0.416853 0.202008 Cl\n0.929121 0.583147 0.297992 Cl\n0.570879 0.583147 0.797992 Cl\n0.070879 0.416853 0.702008 Cl\n0.571318 0.095008 0.304478 Cl\n0.071318 0.904992 0.195522 Cl\n0.428682 0.904992 0.695522 Cl\n0.928682 0.095008 0.804478 Cl\n",
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{
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{
"id": "mp-1227465",
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"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
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{
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"structure_string": "Mg16 Si12\n1.0\n6.502540 0.543734 2.534508\n-1.871403 12.116358 -4.766761\n-0.203438 -0.877519 6.961083\nMg Si\n16 12\ndirect\n0.093963 0.020335 0.648294 Mg\n0.438425 0.170673 0.885887 Mg\n0.127929 0.523218 0.694129 Mg\n0.423209 0.724704 0.859486 Mg\n0.138396 0.143302 0.323562 Mg\n0.803511 0.110309 0.125546 Mg\n0.164028 0.606462 0.172507 Mg\n0.735956 0.640894 0.015885 Mg\n0.212199 0.326085 0.765802 Mg\n0.771063 0.323591 0.630450 Mg\n0.083596 0.745692 0.687730 Mg\n0.771879 0.738476 0.498963 Mg\n0.540710 0.336246 0.319558 Mg\n0.089845 0.346333 0.227935 Mg\n0.457731 0.838355 0.406218 Mg\n0.040765 0.845654 0.189205 Mg\n0.851947 0.444104 0.062659 Si\n0.490683 0.502302 0.757738 Si\n0.765857 0.035144 0.453894 Si\n0.285604 0.956857 0.884511 Si\n0.471390 0.155658 0.477733 Si\n0.839940 0.222780 0.878473 Si\n0.421132 0.618362 0.406270 Si\n0.737878 0.861876 0.019442 Si\n0.479625 0.439937 0.057352 Si\n0.827666 0.530382 0.519733 Si\n0.415029 0.966001 0.195038 Si\n0.663204 0.962138 0.752825 Si\n",
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"elements": [
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],
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"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
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},
{
"id": "mp-1228160",
"created_at": "2022-09-04T14:47:08.388041Z",
"structure_string": "Ba3 P4 O13\n1.0\n5.777148 0.000000 0.000000\n2.482041 6.932994 0.000000\n2.018070 0.404810 7.941426\nBa P O\n3 4 13\ndirect\n0.355023 0.410040 0.772739 Ba\n0.650971 0.581287 0.226885 Ba\n0.999154 0.002084 0.998371 Ba\n0.007150 0.784804 0.470286 P\n0.001445 0.198561 0.533504 P\n0.666870 0.806271 0.808890 P\n0.331821 0.191951 0.192041 P\n0.892015 0.701573 0.892573 O\n0.108392 0.298556 0.106553 O\n0.586451 0.024508 0.816219 O\n0.412850 0.973880 0.183558 O\n0.765635 0.759565 0.605709 O\n0.231045 0.236680 0.394809 O\n0.453680 0.717589 0.870341 O\n0.543023 0.282769 0.131075 O\n0.242384 0.622916 0.492784 O\n0.047553 0.972710 0.522284 O\n0.751801 0.318585 0.492709 O\n0.942782 0.806667 0.300254 O\n0.040455 0.224704 0.703117 O\n",
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"elements": [
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"volume": 318.0773989052618,
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"formula_full": "Ba3 P4 O13",
"formula_reduced": "Ba3P4O13",
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{
"id": "mp-1006887",
"created_at": "2022-09-04T14:47:09.725025Z",
"structure_string": "Cd1 C1\n1.0\n0.000000 2.428117 2.428117\n2.428117 0.000000 2.428117\n2.428117 2.428117 0.000000\nCd C\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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],
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"density": 7.216164152184209,
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"volume": 28.63115212259255,
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"formula_full": "Cd1 C1",
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"updated_at": "2021-11-28T01:37:57.588000Z",
"spacegroup": 225
},
{
"id": "mp-1022626",
"created_at": "2022-09-04T14:47:17.428272Z",
"structure_string": "Mg12 Zn2 Ni2\n1.0\n4.765064 0.000000 0.000000\n0.000000 6.149402 0.000000\n0.000000 0.000000 10.392459\nMg Zn Ni\n12 2 2\ndirect\n0.500000 0.750746 0.084616 Mg\n0.500000 0.249254 0.084616 Mg\n0.000000 0.741948 0.910813 Mg\n0.000000 0.258052 0.910813 Mg\n0.000000 0.500000 0.169657 Mg\n0.000000 0.500000 0.673910 Mg\n0.500000 0.250746 0.584616 Mg\n0.500000 0.749254 0.584616 Mg\n0.000000 0.241948 0.410813 Mg\n0.000000 0.758052 0.410813 Mg\n0.000000 0.000000 0.669657 Mg\n0.000000 0.000000 0.173910 Mg\n0.500000 0.500000 0.332602 Zn\n0.500000 0.000000 0.832602 Zn\n0.500000 0.500000 0.832979 Ni\n0.500000 0.000000 0.332979 Ni\n",
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],
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"density": 2.9438397593591348,
"density_atomic": 0.052541206352025124,
"volume": 304.5228899542255,
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"formula_full": "Mg12 Zn2 Ni2",
"formula_reduced": "Mg6ZnNi",
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]
}