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{
"id": "mp-1196346",
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"structure_string": "Ce18 C18 Cl11\n1.0\n6.653262 0.000000 0.000000\n-1.873386 -7.380539 0.000000\n-3.042434 0.485449 -18.491588\nCe C Cl\n18 18 11\ndirect\n0.908768 0.853165 0.060461 Ce\n0.091232 0.146835 0.939539 Ce\n0.129096 0.813880 0.490368 Ce\n0.870904 0.186120 0.509632 Ce\n0.569978 0.879063 0.386131 Ce\n0.430022 0.120937 0.613869 Ce\n0.308546 0.248182 0.400392 Ce\n0.691454 0.751818 0.599608 Ce\n0.001753 0.942928 0.273345 Ce\n0.998247 0.057072 0.726655 Ce\n0.632752 0.221038 0.045493 Ce\n0.367248 0.778962 0.954507 Ce\n0.451380 0.933034 0.173222 Ce\n0.548620 0.066966 0.826778 Ce\n0.174086 0.301459 0.153949 Ce\n0.825914 0.698541 0.846051 Ce\n0.740861 0.311855 0.290884 Ce\n0.259139 0.688145 0.709116 Ce\n0.461719 0.065724 0.479285 C\n0.538281 0.934276 0.520715 C\n0.256862 0.107260 0.076379 C\n0.743138 0.892740 0.923621 C\n0.412391 0.057904 0.303253 C\n0.587609 0.942096 0.696747 C\n0.707546 0.028757 0.965192 C\n0.292454 0.971243 0.034808 C\n0.900832 0.131730 0.370293 C\n0.099168 0.868270 0.629707 C\n0.806440 0.165560 0.193186 C\n0.193560 0.834440 0.806814 C\n0.978223 0.001695 0.411793 C\n0.021777 0.998305 0.588207 C\n0.833708 0.044442 0.143118 C\n0.166292 0.955558 0.856882 C\n0.335578 0.171032 0.252596 C\n0.664422 0.828968 0.747404 C\n0.061198 0.654563 0.181744 Cl\n0.938802 0.345437 0.818256 Cl\n0.521423 0.591551 0.087194 Cl\n0.478577 0.408449 0.912806 Cl\n0.156288 0.608464 0.361573 Cl\n0.843712 0.391536 0.638427 Cl\n0.000000 0.500000 0.000000 Cl\n0.603472 0.660346 0.267100 Cl\n0.396528 0.339654 0.732900 Cl\n0.717468 0.539079 0.454490 Cl\n0.282532 0.460921 0.545510 Cl\n",
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{
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"formula_full": "W4 O12",
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{
"id": "mp-1112270",
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"structure_string": "Cs1 K2 Sb1 F6\n1.0\n0.000000 4.994215 4.994215\n4.994215 0.000000 4.994215\n4.994215 4.994215 0.000000\nCs K Sb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.779890 0.220110 0.220110 F\n0.220110 0.220110 0.779890 F\n0.220110 0.779890 0.779890 F\n0.220110 0.779890 0.220110 F\n0.779890 0.220110 0.779890 F\n0.779890 0.779890 0.220110 F\n",
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{
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{
"id": "mp-753581",
"created_at": "2022-09-04T14:48:01.193577Z",
"structure_string": "La1 U1 O4\n1.0\n3.847458 0.000000 0.000000\n0.000000 3.847458 0.000000\n0.000000 0.000000 5.632904\nLa U O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.225526 O\n0.500000 0.000000 0.225526 O\n0.000000 0.500000 0.774474 O\n0.500000 0.000000 0.774474 O\n",
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{
"id": "mp-1175340",
"created_at": "2022-09-04T14:48:00.695569Z",
"structure_string": "Li7 Mn5 O12\n1.0\n2.986197 0.000000 0.000000\n-0.137386 8.209431 0.000000\n-0.538132 -4.099219 9.025482\nLi Mn O\n7 5 12\ndirect\n0.992947 0.851898 0.165857 Li\n0.486838 0.840872 0.678764 Li\n0.513162 0.159128 0.321236 Li\n0.007053 0.148102 0.834143 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.991919 0.679721 0.838880 Mn\n0.008081 0.320279 0.161120 Mn\n0.510055 0.665209 0.327449 Mn\n0.000000 0.000000 0.500000 Mn\n0.489945 0.334791 0.672551 Mn\n0.518336 0.739798 0.977813 O\n0.970357 0.752716 0.490237 O\n0.994772 0.102820 0.169994 O\n0.462369 0.088884 0.664373 O\n0.529578 0.414000 0.313732 O\n0.959317 0.427295 0.829574 O\n0.537632 0.911116 0.335627 O\n0.005228 0.897180 0.830006 O\n0.029643 0.247284 0.509763 O\n0.481664 0.260202 0.022187 O\n0.470422 0.586000 0.686268 O\n0.040683 0.572705 0.170426 O\n",
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{
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"structure_string": "Tb2 Ga1 Ni2\n1.0\n-4.198606 0.000000 0.000000\n0.000000 -5.331697 0.000000\n2.099303 2.665849 4.131230\nTb Ga Ni\n2 1 2\ndirect\n0.799283 0.299283 0.598566 Tb\n0.200717 0.700717 0.401434 Tb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.267519 0.000000 Ni\n0.500000 0.732481 0.000000 Ni\n",
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{
"id": "mp-510545",
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"structure_string": "K8 Be4 H16 S8 O40\n1.0\n11.729690 0.000000 0.000000\n0.000000 7.385229 0.000000\n0.000000 1.055354 11.166569\nK Be H S O\n8 4 16 8 40\ndirect\n0.760135 0.980450 0.909106 K\n0.260135 0.519550 0.090894 K\n0.239865 0.019550 0.090894 K\n0.739865 0.480450 0.909106 K\n0.903997 0.316909 0.607845 K\n0.403997 0.183091 0.392155 K\n0.096003 0.683091 0.392155 K\n0.596003 0.816909 0.607845 K\n0.917633 0.088640 0.236730 Be\n0.417633 0.411360 0.763270 Be\n0.082367 0.911360 0.763270 Be\n0.582367 0.588640 0.236730 Be\n0.520205 0.799727 0.091363 H\n0.020205 0.700273 0.908637 H\n0.479795 0.200273 0.908637 H\n0.979795 0.299727 0.091363 H\n0.588722 0.903874 0.190022 H\n0.088722 0.596126 0.809978 H\n0.411278 0.096126 0.809978 H\n0.911278 0.403874 0.190022 H\n0.768463 0.607791 0.298506 H\n0.268463 0.892209 0.701494 H\n0.814018 0.026216 0.411210 H\n0.731537 0.107791 0.298506 H\n0.685982 0.526216 0.411210 H\n0.185982 0.973784 0.588790 H\n0.314018 0.473784 0.588790 H\n0.231537 0.392209 0.701494 H\n0.946525 0.749793 0.127728 S\n0.446525 0.750207 0.872272 S\n0.053475 0.250207 0.872272 S\n0.553475 0.249793 0.127728 S\n0.884873 0.823367 0.634988 S\n0.384873 0.676633 0.365012 S\n0.115127 0.176633 0.365012 S\n0.615127 0.323367 0.634988 S\n0.399415 0.878852 0.772751 O\n0.571793 0.747648 0.864931 O\n0.928207 0.247648 0.864931 O\n0.428207 0.252352 0.135069 O\n0.907773 0.696473 0.009681 O\n0.407773 0.803527 0.990319 O\n0.092227 0.303527 0.990319 O\n0.592227 0.196473 0.009681 O\n0.899415 0.621148 0.227249 O\n0.071793 0.752352 0.135069 O\n0.100585 0.378852 0.772751 O\n0.600585 0.121148 0.227249 O\n0.897559 0.937342 0.139664 O\n0.397559 0.562658 0.860336 O\n0.102441 0.062658 0.860336 O\n0.602441 0.437342 0.139664 O\n0.950816 0.685882 0.578320 O\n0.450816 0.814118 0.421680 O\n0.049184 0.314118 0.421680 O\n0.549184 0.185882 0.578320 O\n0.811968 0.741565 0.733397 O\n0.311968 0.758435 0.266603 O\n0.188032 0.258435 0.266603 O\n0.688032 0.241565 0.733397 O\n0.813536 0.938059 0.547828 O\n0.313536 0.561941 0.452172 O\n0.186464 0.061941 0.452172 O\n0.686464 0.438059 0.547828 O\n0.967584 0.956483 0.687779 O\n0.467584 0.543517 0.312221 O\n0.032416 0.043517 0.312221 O\n0.532416 0.456483 0.687779 O\n0.810937 0.095941 0.329499 O\n0.310937 0.404059 0.670501 O\n0.189063 0.904059 0.670501 O\n0.689063 0.595941 0.329499 O\n0.918183 0.285585 0.153345 O\n0.581817 0.785585 0.153345 O\n0.081817 0.714415 0.846655 O\n0.418183 0.214415 0.846655 O\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:48:01.137701Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.462806 0.491627 0.000086\n1.996973 10.635426 0.000119\n0.000071 0.000036 6.127913\nLi Co P O\n4 4 4 16\ndirect\n0.273236 0.300695 0.525958 Li\n0.226756 0.199287 0.025945 Li\n0.773234 0.800701 0.974051 Li\n0.726800 0.699305 0.474029 Li\n0.129787 0.899339 0.668102 Co\n0.370224 0.600665 0.168067 Co\n0.629807 0.399333 0.831912 Co\n0.870206 0.100659 0.331911 Co\n0.231265 0.640358 0.656738 P\n0.268713 0.859650 0.156763 P\n0.731255 0.140351 0.843252 P\n0.768754 0.359638 0.343252 P\n0.966219 0.741159 0.690504 O\n0.078114 0.777408 0.143280 O\n0.223988 0.559235 0.450724 O\n0.301195 0.546613 0.857455 O\n0.198818 0.953382 0.357500 O\n0.275937 0.940812 0.950729 O\n0.466173 0.241165 0.809514 O\n0.578148 0.277409 0.356722 O\n0.421864 0.722589 0.643268 O\n0.533797 0.758835 0.190464 O\n0.724002 0.059201 0.049293 O\n0.801191 0.046614 0.642520 O\n0.698844 0.453389 0.142517 O\n0.776003 0.440783 0.549271 O\n0.921853 0.222600 0.856742 O\n0.033818 0.258824 0.309517 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-O-P",
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"density_atomic": 0.07999746526423845,
"volume": 350.01108982032883,
"volume_molar": 7.527914465925083,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"is_stable": null,
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"updated_at": "2021-11-28T01:38:31.557000Z",
"spacegroup": 14
},
{
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"structure_string": "Dy1 S1\n1.0\n0.000000 2.760718 2.760718\n2.760718 0.000000 2.760718\n2.760718 2.760718 0.000000\nDy S\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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],
"chemical_system": "Dy-S",
"density": 7.677462070644812,
"density_atomic": 0.047526284054132936,
"volume": 42.081977158617725,
"volume_molar": 12.67117949541504,
"formula_full": "Dy1 S1",
"formula_reduced": "DyS",
"formula_anonymous": "AB",
"energy": -13.22618664,
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"formation_energy": null,
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"energy_uncorrected": -12.72318664,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:22.024000Z",
"spacegroup": 225
}
]
}