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{
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{
"id": "mp-1216938",
"created_at": "2022-09-04T14:42:54.551336Z",
"structure_string": "Ti1 Cu3 O4\n1.0\n1.504936 -2.606626 0.000000\n1.504936 2.606626 0.000000\n0.000000 0.000000 11.606194\nTi Cu O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.254987 Cu\n0.666667 0.333333 0.745013 Cu\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.410454 O\n0.666667 0.333333 0.589546 O\n0.666667 0.333333 0.907820 O\n0.333333 0.666667 0.092180 O\n",
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"formula_full": "Ti1 Cu3 O4",
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{
"id": "mp-1202821",
"created_at": "2022-09-04T14:40:32.558239Z",
"structure_string": "Sr6 B12 O22 F4\n1.0\n8.333997 0.000000 0.000000\n0.000000 6.465377 0.000000\n0.000000 1.929836 9.294579\nSr B O F\n6 12 22 4\ndirect\n0.260277 0.981178 0.236652 Sr\n0.760277 0.018822 0.763348 Sr\n0.614092 0.561001 0.468264 Sr\n0.114092 0.438999 0.531736 Sr\n0.102363 0.545541 0.950433 Sr\n0.602363 0.454459 0.049567 Sr\n0.618883 0.931138 0.143038 B\n0.118883 0.068862 0.856962 B\n0.396493 0.898000 0.935771 B\n0.896493 0.102000 0.064229 B\n0.159419 0.895336 0.627123 B\n0.659419 0.104664 0.372877 B\n0.901438 0.327402 0.265946 B\n0.401438 0.672598 0.734054 B\n0.942522 0.992480 0.444048 B\n0.442522 0.007520 0.555952 B\n0.877141 0.729268 0.209339 B\n0.377141 0.270732 0.790661 B\n0.959079 0.546530 0.270567 O\n0.459079 0.453470 0.729433 O\n0.047400 0.841450 0.515335 O\n0.547400 0.158550 0.484665 O\n0.004478 0.182714 0.372101 O\n0.504478 0.817286 0.627899 O\n0.732231 0.304718 0.306462 O\n0.232231 0.695282 0.693538 O\n0.781546 0.947873 0.449292 O\n0.281546 0.052127 0.550709 O\n0.964211 0.909942 0.164512 O\n0.464211 0.090058 0.835488 O\n0.065069 0.991856 0.726109 O\n0.565069 0.008144 0.273891 O\n0.220446 0.921153 0.956303 O\n0.720446 0.078847 0.043697 O\n0.471863 0.870429 0.078052 O\n0.971863 0.129571 0.921948 O\n0.712326 0.727107 0.197304 O\n0.212326 0.272893 0.802696 O\n0.931122 0.292926 0.121564 O\n0.431122 0.707074 0.878436 O\n0.317836 0.338286 0.103507 F\n0.817836 0.661714 0.896493 F\n0.332936 0.623401 0.387872 F\n0.832936 0.376599 0.612128 F\n",
"nsites": 44,
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"elements": [
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"B",
"O",
"F"
],
"chemical_system": "B-F-O-Sr",
"density": 3.592311634030773,
"density_atomic": 0.0878568766169166,
"volume": 500.8145257866807,
"volume_molar": 6.8544899294091834,
"formula_full": "Sr6 B12 O22 F4",
"formula_reduced": "Sr3B6O11F2",
"formula_anonymous": "A2B3C6D11",
"energy": -348.86896851,
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"total_magnetization": 2.1e-06,
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"updated_at": "2021-11-28T01:35:00.606000Z",
"spacegroup": 4
},
{
"id": "mp-1227724",
"created_at": "2022-09-04T14:41:55.299466Z",
"structure_string": "Ca3 Mn4 Bi1 O12\n1.0\n7.661423 0.000000 0.000000\n0.000000 5.411553 0.000000\n0.000000 0.022238 5.490625\nCa Mn Bi O\n3 4 1 12\ndirect\n0.000000 0.007207 0.955992 Ca\n0.500000 0.506571 0.543880 Ca\n0.500000 0.993999 0.042160 Ca\n0.253609 0.999007 0.502175 Mn\n0.745670 0.500786 0.996740 Mn\n0.746391 0.999007 0.502175 Mn\n0.254330 0.500786 0.996740 Mn\n0.000000 0.491572 0.447153 Bi\n0.207169 0.209699 0.211092 O\n0.789623 0.294738 0.706803 O\n0.710442 0.796344 0.794674 O\n0.286500 0.702422 0.295551 O\n0.289558 0.796344 0.794674 O\n0.713500 0.702422 0.295551 O\n0.792831 0.209699 0.211092 O\n0.210377 0.294738 0.706803 O\n0.000000 0.575468 0.021896 O\n0.000000 0.921259 0.518794 O\n0.500000 0.420932 0.979365 O\n0.500000 0.076999 0.476689 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Ca-Mn-O",
"density": 5.404933527915474,
"density_atomic": 0.08785709822527302,
"volume": 227.64239206624273,
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"formula_full": "Ca3 Mn4 Bi1 O12",
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"formula_anonymous": "AB3C4D12",
"energy": -152.75396213,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:38.968000Z",
"spacegroup": 6
},
{
"id": "mp-753234",
"created_at": "2022-09-04T14:45:20.718775Z",
"structure_string": "Li1 Mn7 O12\n1.0\n4.468698 2.609847 0.000000\n-4.468698 2.609847 0.000000\n0.000000 2.101528 9.759468\nLi Mn O\n1 7 12\ndirect\n0.076181 0.923819 0.000000 Li\n0.921615 0.078385 0.500000 Mn\n0.746265 0.253735 0.000000 Mn\n0.585784 0.414216 0.500000 Mn\n0.422566 0.577434 0.000000 Mn\n0.481912 0.001280 0.764563 Mn\n0.254975 0.745025 0.500000 Mn\n0.998720 0.518088 0.235437 Mn\n0.819353 0.337781 0.617903 O\n0.961102 0.758134 0.394195 O\n0.708906 0.531107 0.101070 O\n0.662219 0.180647 0.382097 O\n0.468893 0.291094 0.898930 O\n0.745459 0.959209 0.889307 O\n0.241866 0.038898 0.605805 O\n0.553085 0.721825 0.596128 O\n0.359902 0.828084 0.117100 O\n0.278175 0.446915 0.403872 O\n0.040791 0.254541 0.110693 O\n0.171916 0.640098 0.882900 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.256355067709821,
"density_atomic": 0.08785728980069137,
"volume": 227.64189568527547,
"volume_molar": 6.854457693449828,
"formula_full": "Li1 Mn7 O12",
"formula_reduced": "LiMn7O12",
"formula_anonymous": "AB7C12",
"energy": -164.09536068,
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"band_gap": 0.4011,
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"updated_at": "2021-11-28T01:37:04.308000Z",
"spacegroup": 5
},
{
"id": "mp-705429",
"created_at": "2022-09-04T14:42:04.633116Z",
"structure_string": "Li12 Co10 P16 O56\n1.0\n9.069730 0.000000 0.000000\n-4.294135 -9.575347 0.000000\n-3.622862 1.080848 -12.319726\nLi Co P O\n12 10 16 56\ndirect\n0.113668 0.596554 0.819246 Li\n0.083602 0.128694 0.559270 Li\n0.182160 0.009538 0.775564 Li\n0.500000 0.500000 0.000000 Li\n0.104677 0.137692 0.054274 Li\n0.868828 0.402341 0.669618 Li\n0.886332 0.403446 0.180754 Li\n0.916398 0.871306 0.440730 Li\n0.131172 0.597659 0.330382 Li\n0.895323 0.862308 0.945726 Li\n0.500000 0.500000 0.500000 Li\n0.817840 0.990462 0.224436 Li\n0.512880 0.244989 0.433597 Co\n0.805513 0.008969 0.738050 Co\n0.194487 0.991031 0.261950 Co\n0.487120 0.755011 0.566403 Co\n0.098243 0.710417 0.105119 Co\n0.498503 0.758664 0.068242 Co\n0.902213 0.286308 0.389807 Co\n0.901757 0.289583 0.894881 Co\n0.501497 0.241336 0.931758 Co\n0.097787 0.713692 0.610193 Co\n0.445700 0.810142 0.310168 P\n0.715976 0.040704 0.470777 P\n0.290094 0.960438 0.032755 P\n0.543767 0.193559 0.186536 P\n0.456233 0.806441 0.813464 P\n0.284024 0.959296 0.529223 P\n0.554300 0.189858 0.689832 P\n0.797198 0.550929 0.898833 P\n0.202802 0.449071 0.101167 P\n0.820840 0.700343 0.208992 P\n0.807459 0.703295 0.709265 P\n0.709906 0.039562 0.967245 P\n0.807932 0.554936 0.401336 P\n0.192541 0.296705 0.290735 P\n0.192068 0.445064 0.598664 P\n0.179160 0.299657 0.791008 P\n0.659201 0.452704 0.943803 O\n0.936071 0.647085 0.699935 O\n0.720235 0.605817 0.289891 O\n0.911525 0.688876 0.970053 O\n0.270122 0.813087 0.256392 O\n0.686619 0.688652 0.104505 O\n0.269467 0.774912 0.759888 O\n0.480831 0.711899 0.902541 O\n0.063914 0.368389 0.803597 O\n0.063929 0.352915 0.300065 O\n0.304126 0.035607 0.426919 O\n0.546468 0.962593 0.377247 O\n0.542346 0.808643 0.232162 O\n0.137151 0.962105 0.564570 O\n0.854485 0.039614 0.922969 O\n0.915519 0.692388 0.474652 O\n0.295030 0.037862 0.931289 O\n0.453532 0.037407 0.622753 O\n0.081254 0.510455 0.622851 O\n0.276231 0.809691 0.022555 O\n0.728359 0.191812 0.477070 O\n0.926864 0.852647 0.264350 O\n0.903315 0.482825 0.870996 O\n0.325204 0.314298 0.397959 O\n0.704970 0.962138 0.068711 O\n0.442410 0.173596 0.268258 O\n0.918746 0.489545 0.377149 O\n0.729878 0.186913 0.743608 O\n0.073136 0.147353 0.735650 O\n0.340799 0.547296 0.056197 O\n0.096685 0.517175 0.129004 O\n0.429960 0.701496 0.393349 O\n0.457654 0.191357 0.767838 O\n0.279765 0.394183 0.710109 O\n0.730533 0.225088 0.240112 O\n0.102589 0.145346 0.233438 O\n0.313381 0.311348 0.895495 O\n0.723769 0.190309 0.977445 O\n0.084481 0.307612 0.525348 O\n0.570040 0.298504 0.606651 O\n0.292402 0.399128 0.212613 O\n0.695874 0.964393 0.573081 O\n0.535059 0.962802 0.875524 O\n0.271641 0.808188 0.522930 O\n0.145515 0.960386 0.077031 O\n0.862849 0.037895 0.435430 O\n0.897411 0.854654 0.766562 O\n0.464941 0.037198 0.124476 O\n0.663987 0.455301 0.441460 O\n0.336013 0.544699 0.558540 O\n0.557590 0.826404 0.731742 O\n0.519169 0.288101 0.097459 O\n0.707598 0.600872 0.787387 O\n0.674796 0.685702 0.602041 O\n0.088475 0.311124 0.029947 O\n0.936086 0.631611 0.196403 O\n",
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"elements": [
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],
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"density": 3.203647650036832,
"density_atomic": 0.0878573146239303,
"volume": 1069.9166074260659,
"volume_molar": 6.854455756788756,
"formula_full": "Li12 Co10 P16 O56",
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"energy": -672.57148423,
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"spacegroup": 2
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{
"id": "mp-1186515",
"created_at": "2022-09-04T14:48:21.046523Z",
"structure_string": "Pr1 Cu1 O3\n1.0\n3.846484 0.000000 0.000000\n0.000000 3.846484 0.000000\n0.000000 0.000000 3.846484\nPr Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 7.366070383638502,
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"volume": 56.9104200105911,
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"formula_full": "Pr1 Cu1 O3",
"formula_reduced": "PrCuO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-1035309",
"created_at": "2022-09-04T14:46:22.674226Z",
"structure_string": "Cs1 Mg14 Bi1 O16\n1.0\n8.922686 0.000000 0.000000\n0.000000 8.922686 -0.000000\n0.000000 0.000000 4.574830\nCs Mg Bi O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Cs\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.258568 0.500000 Mg\n-0.000000 0.741432 0.500000 Mg\n0.500000 0.235255 0.500000 Mg\n0.500000 0.764745 0.500000 Mg\n0.258568 0.000000 0.500000 Mg\n0.235255 0.500000 0.500000 Mg\n0.741432 0.000000 0.500000 Mg\n0.764745 0.500000 0.500000 Mg\n0.245437 0.245437 -0.000000 Mg\n0.245437 0.754563 0.000000 Mg\n0.754563 0.245437 -0.000000 Mg\n0.754563 0.754563 0.000000 Mg\n0.500000 0.500000 -0.000000 Bi\n0.285827 0.000000 -0.000000 O\n0.239657 0.500000 0.000000 O\n0.714173 0.000000 -0.000000 O\n0.760343 0.500000 -0.000000 O\n0.252210 0.252210 0.500000 O\n0.252210 0.747790 0.500000 O\n0.747790 0.252210 0.500000 O\n0.747790 0.747790 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.285827 -0.000000 O\n-0.000000 0.714173 -0.000000 O\n0.500000 0.239657 -0.000000 O\n0.500000 0.760343 0.000000 O\n",
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"elements": [
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"volume": 364.2220045194495,
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"formula_full": "Cs1 Mg14 Bi1 O16",
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"formula_anonymous": "ABC14D16",
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"spacegroup": 123
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{
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{
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