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{
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"results": [
{
"id": "mp-1290739",
"created_at": "2022-09-04T14:42:57.708482Z",
"structure_string": "Sr12 Nb4 Co4 O28\n1.0\n-0.000078 -7.953390 -0.000248\n-1.989832 -1.988780 10.737210\n-7.961573 3.976602 -0.000289\nSr Nb Co O\n12 4 4 28\ndirect\n0.231263 0.384272 0.154871 Sr\n0.731575 0.382499 0.153613 Sr\n0.981656 0.382658 0.654833 Sr\n0.480397 0.384166 0.653210 Sr\n0.761422 0.634432 0.841164 Sr\n0.261482 0.634798 0.840459 Sr\n0.513199 0.633101 0.342174 Sr\n0.012102 0.632990 0.342231 Sr\n0.639668 0.960417 0.761118 Sr\n0.139127 0.960965 0.759123 Sr\n0.394376 0.961085 0.259832 Sr\n0.883823 0.960503 0.258910 Sr\n0.926630 0.195783 0.951526 Nb\n0.426161 0.196323 0.950492 Nb\n0.676613 0.195741 0.451222 Nb\n0.176237 0.195564 0.450425 Nb\n0.080429 0.788764 0.054697 Co\n0.828442 0.785332 0.550439 Co\n0.581767 0.784511 0.056787 Co\n0.327898 0.789458 0.550625 Co\n0.995324 0.016913 0.001799 O\n0.494948 0.017440 0.995410 O\n0.742453 0.016989 0.494779 O\n0.242233 0.016658 0.490882 O\n0.155259 0.604924 0.108986 O\n0.646222 0.601148 0.091632 O\n0.903307 0.601602 0.606723 O\n0.393708 0.604968 0.590167 O\n0.853280 0.392200 0.901161 O\n0.352409 0.392082 0.901325 O\n0.604692 0.391538 0.402711 O\n0.102973 0.391940 0.403006 O\n0.955573 0.809081 0.815686 O\n0.437263 0.808742 0.780147 O\n0.698381 0.801196 0.299460 O\n0.196990 0.809533 0.298007 O\n0.811509 0.805233 0.048439 O\n0.333421 0.807002 0.047221 O\n0.584512 0.806392 0.549731 O\n0.060664 0.806793 0.548361 O\n0.046794 0.209846 0.197644 O\n0.547399 0.206264 0.198329 O\n0.798511 0.205027 0.699205 O\n0.297683 0.205674 0.698048 O\n0.172593 0.206266 0.948342 O\n0.672090 0.207781 0.947707 O\n0.923176 0.205769 0.448893 O\n0.422359 0.207632 0.448450 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.145376698130204,
"density_atomic": 0.07059758081241313,
"volume": 679.9099834248171,
"volume_molar": 8.530236717319823,
"formula_full": "Sr12 Nb4 Co4 O28",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -363.44984611,
"energy_per_atom": -7.5718717939583335,
"energy_above_hull": null,
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"energy_uncorrected": -337.66184611,
"band_gap": 0.2024999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.420000Z",
"spacegroup": 1
},
{
"id": "mp-1200072",
"created_at": "2022-09-04T14:44:24.108592Z",
"structure_string": "Pr2 P6 H20 O28\n1.0\n7.717027 0.000000 0.000000\n3.575558 8.255659 0.000000\n1.854703 1.385433 9.522532\nPr P H O\n2 6 20 28\ndirect\n0.569858 0.755223 0.271511 Pr\n0.430142 0.244777 0.728489 Pr\n0.371769 0.218170 0.126960 P\n0.628231 0.781830 0.873040 P\n0.635440 0.576553 0.663080 P\n0.364560 0.423447 0.336920 P\n0.023717 0.369515 0.307725 P\n0.976283 0.630485 0.692275 P\n0.776074 0.851419 0.465853 H\n0.223926 0.148581 0.534147 H\n0.752411 0.985010 0.332753 H\n0.247589 0.014990 0.667247 H\n0.869617 0.909215 0.131419 H\n0.130383 0.090785 0.868581 H\n0.972136 0.735632 0.080246 H\n0.027864 0.264368 0.919754 H\n0.150271 0.827903 0.451129 H\n0.849729 0.172097 0.548871 H\n0.163129 0.000106 0.391639 H\n0.836871 0.999894 0.608361 H\n0.839264 0.181385 0.124032 H\n0.160736 0.818615 0.875968 H\n0.026781 0.047523 0.182864 H\n0.973219 0.952477 0.817136 H\n0.312704 0.641995 0.055643 H\n0.687296 0.358005 0.944357 H\n0.269655 0.540252 0.963824 H\n0.730345 0.459748 0.036176 H\n0.428155 0.287748 0.980111 O\n0.571845 0.712252 0.019889 O\n0.426960 0.037098 0.165759 O\n0.573040 0.962902 0.834241 O\n0.592256 0.429993 0.738377 O\n0.407744 0.570007 0.261623 O\n0.575531 0.648892 0.520590 O\n0.424469 0.351108 0.479410 O\n0.042410 0.222407 0.418921 O\n0.957590 0.777593 0.581079 O\n0.831316 0.487481 0.274002 O\n0.168684 0.512519 0.725998 O\n0.143299 0.308768 0.160751 O\n0.856701 0.691232 0.839249 O\n0.450517 0.280110 0.237869 O\n0.549483 0.719890 0.762131 O\n0.863113 0.527218 0.657962 O\n0.136887 0.472782 0.342038 O\n0.694415 0.909269 0.389925 O\n0.305585 0.090731 0.610075 O\n0.846635 0.813477 0.114313 O\n0.153365 0.186523 0.885687 O\n0.220092 0.883833 0.378250 O\n0.779908 0.116167 0.621750 O\n0.892078 0.071682 0.181915 O\n0.107922 0.928318 0.818085 O\n0.218269 0.646397 0.998632 O\n0.781731 0.353603 0.001368 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Pr",
"density": 2.561402754919834,
"density_atomic": 0.09230682653443861,
"volume": 606.6723567742528,
"volume_molar": 6.524047013741946,
"formula_full": "Pr2 P6 H20 O28",
"formula_reduced": "PrP3(H5O7)2",
"formula_anonymous": "AB3C10D14",
"energy": -363.44373984,
"energy_per_atom": -6.490066782857142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -344.20773984,
"band_gap": 5.3139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.307000Z",
"spacegroup": 2
},
{
"id": "mp-1203896",
"created_at": "2022-09-04T14:39:43.384343Z",
"structure_string": "Sn21 H14 Cl16 O20\n1.0\n15.215540 -5.127037 0.000000\n15.215540 5.127037 0.000000\n13.487931 0.000000 8.710620\nSn H Cl O\n21 14 16 20\ndirect\n0.695747 0.695747 0.695747 Sn\n0.304253 0.304253 0.304253 Sn\n0.931341 0.931341 0.931341 Sn\n0.068659 0.068659 0.068659 Sn\n0.411024 0.411024 0.411024 Sn\n0.588976 0.588976 0.588976 Sn\n0.000000 0.265874 0.734126 Sn\n0.265874 0.734126 0.000000 Sn\n0.734126 0.000000 0.265874 Sn\n0.767292 0.500370 0.017003 Sn\n0.500370 0.017003 0.767292 Sn\n0.017003 0.767292 0.500370 Sn\n0.232708 0.982997 0.499630 Sn\n0.499630 0.232708 0.982997 Sn\n0.982997 0.499630 0.232708 Sn\n0.312832 0.910874 0.168581 Sn\n0.910874 0.168581 0.312832 Sn\n0.168581 0.312832 0.910874 Sn\n0.687168 0.831419 0.089126 Sn\n0.089126 0.687168 0.831419 Sn\n0.831419 0.089126 0.687168 Sn\n0.824137 0.824137 0.824137 H\n0.175863 0.175863 0.175863 H\n0.461043 0.153060 0.433695 H\n0.153060 0.433695 0.461043 H\n0.433695 0.461043 0.153060 H\n0.538957 0.566305 0.846940 H\n0.846940 0.538957 0.566305 H\n0.566305 0.846940 0.538957 H\n0.478878 0.301328 0.602943 H\n0.301328 0.602943 0.478878 H\n0.602943 0.478878 0.301328 H\n0.521122 0.397057 0.698672 H\n0.698672 0.521122 0.397057 H\n0.397057 0.698672 0.521122 H\n0.500000 0.500000 0.500000 Cl\n0.500000 0.125076 0.874924 Cl\n0.125076 0.874924 0.500000 Cl\n0.874924 0.500000 0.125076 Cl\n0.046729 0.703093 0.373368 Cl\n0.703093 0.373368 0.046729 Cl\n0.373368 0.046729 0.703093 Cl\n0.953271 0.626632 0.296907 Cl\n0.296907 0.953271 0.626632 Cl\n0.626632 0.296907 0.953271 Cl\n0.392242 0.747764 0.056170 Cl\n0.747764 0.056170 0.392242 Cl\n0.056170 0.392242 0.747764 Cl\n0.607758 0.943830 0.252236 Cl\n0.252236 0.607758 0.943830 Cl\n0.943830 0.252236 0.607758 Cl\n0.845855 0.845855 0.845855 O\n0.154145 0.154145 0.154145 O\n0.916150 0.728169 0.043604 O\n0.728169 0.043604 0.916150 O\n0.043604 0.916150 0.728169 O\n0.083850 0.956396 0.271831 O\n0.271831 0.083850 0.956396 O\n0.956396 0.271831 0.083850 O\n0.436963 0.266422 0.617066 O\n0.266422 0.617066 0.436963 O\n0.617066 0.436963 0.266422 O\n0.563037 0.382934 0.733578 O\n0.733578 0.563037 0.382934 O\n0.382934 0.733578 0.563037 O\n0.665570 0.828167 0.499842 O\n0.828167 0.499842 0.665570 O\n0.499842 0.665570 0.828167 O\n0.334430 0.500158 0.171833 O\n0.171833 0.334430 0.500158 O\n0.500158 0.171833 0.334430 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 4.147257056899027,
"density_atomic": 0.05224268186844735,
"volume": 1359.0420219770797,
"volume_molar": 11.527242753663362,
"formula_full": "Sn21 H14 Cl16 O20",
"formula_reduced": "Sn21H14(Cl4O5)4",
"formula_anonymous": "A14B16C20D21",
"energy": -363.43639795,
"energy_per_atom": -5.118822506338028,
"energy_above_hull": null,
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"energy_uncorrected": -339.87239795,
"band_gap": 2.9683,
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"total_magnetization": 0.000111,
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"updated_at": "2021-11-28T01:34:27.805000Z",
"spacegroup": 155
},
{
"id": "mp-771034",
"created_at": "2022-09-04T14:42:49.304589Z",
"structure_string": "Li12 Mn4 As4 C4 O28\n1.0\n0.102300 6.834887 5.094470\n0.102076 -6.835447 5.095225\n8.569165 0.000412 -4.887779\nLi Mn As C O\n12 4 4 4 28\ndirect\n0.536555 0.286574 0.079115 Li\n0.036547 0.786507 0.079071 Li\n0.963470 0.213490 0.920912 Li\n0.463431 0.713412 0.920878 Li\n0.268528 0.231466 0.276393 Li\n0.768636 0.731367 0.276456 Li\n0.481432 0.018662 0.276381 Li\n0.981482 0.518543 0.276403 Li\n0.018594 0.481482 0.723698 Li\n0.518519 0.981335 0.723590 Li\n0.231397 0.268603 0.723634 Li\n0.731463 0.768576 0.723592 Li\n0.424871 0.674898 0.325580 Mn\n0.075253 0.825249 0.674430 Mn\n0.924507 0.174497 0.325577 Mn\n0.575122 0.325121 0.674023 Mn\n0.688218 0.438235 0.415888 As\n0.188160 0.938160 0.415812 As\n0.811839 0.061843 0.584162 As\n0.311805 0.561799 0.584177 As\n0.742062 0.992070 0.020843 C\n0.242128 0.492143 0.020988 C\n0.757921 0.507882 0.979108 C\n0.257920 0.007931 0.979081 C\n0.357460 0.107568 0.124791 O\n0.857556 0.607490 0.124861 O\n0.142508 0.392502 0.875282 O\n0.642507 0.892450 0.875108 O\n0.883708 0.133713 0.065396 O\n0.383813 0.633752 0.065502 O\n0.616280 0.366286 0.934632 O\n0.116261 0.866298 0.934540 O\n0.695674 0.945762 0.123164 O\n0.195889 0.445991 0.123404 O\n0.804253 0.554165 0.876771 O\n0.304205 0.054107 0.876693 O\n0.526704 0.276739 0.433185 O\n0.026775 0.776661 0.433238 O\n0.973263 0.223340 0.566706 O\n0.473240 0.723239 0.566748 O\n0.669334 0.919306 0.396409 O\n0.169249 0.419192 0.396406 O\n0.830736 0.580758 0.603656 O\n0.330692 0.080756 0.603590 O\n0.592083 0.534843 0.303852 O\n0.092072 0.034789 0.303702 O\n0.784782 0.342080 0.303748 O\n0.284962 0.842287 0.303780 O\n0.715132 0.157827 0.696242 O\n0.215140 0.657840 0.696280 O\n0.907955 0.965219 0.696219 O\n0.407903 0.465190 0.696302 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-Mn-O",
"density": 3.0224662830302065,
"density_atomic": 0.08614185546563059,
"volume": 603.655443906096,
"volume_molar": 6.99095779565922,
"formula_full": "Li12 Mn4 As4 C4 O28",
"formula_reduced": "Li3MnAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -363.42934124,
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"updated_at": "2021-11-28T01:35:54.068000Z",
"spacegroup": 11
},
{
"id": "mp-1575580",
"created_at": "2022-09-04T14:40:08.089326Z",
"structure_string": "K12 Fe4 P4 C4 O28\n1.0\n0.007058 0.000339 5.675452\n9.662987 -0.002616 0.016529\n-0.003863 14.001239 -0.001157\nK Fe P C O\n12 4 4 4 28\ndirect\n0.757315 0.072160 0.123287 K\n0.756443 0.072676 0.626638 K\n0.242492 0.927805 0.376320 K\n0.243733 0.927140 0.873453 K\n0.254742 0.282961 0.002970 K\n0.254961 0.284526 0.506675 K\n0.255020 0.283753 0.244803 K\n0.255460 0.283796 0.745458 K\n0.744111 0.716539 0.255249 K\n0.745292 0.716044 0.754678 K\n0.744326 0.716856 0.496967 K\n0.745559 0.715853 0.993430 K\n0.762429 0.352673 0.873721 Fe\n0.237929 0.647139 0.626266 Fe\n0.759197 0.355004 0.376317 Fe\n0.240438 0.644885 0.123781 Fe\n0.729731 0.421067 0.122949 P\n0.729599 0.418351 0.626957 P\n0.269828 0.579054 0.376907 P\n0.271006 0.581650 0.873257 P\n0.741536 0.082276 0.374615 C\n0.743727 0.079381 0.875423 C\n0.258523 0.917808 0.125406 C\n0.256256 0.920490 0.624495 C\n0.256317 0.051371 0.124994 O\n0.260045 0.054089 0.625092 O\n0.743268 0.948678 0.374752 O\n0.739875 0.945730 0.875001 O\n0.938303 0.153479 0.374251 O\n0.943096 0.147391 0.875917 O\n0.061928 0.846395 0.125888 O\n0.056918 0.852378 0.623901 O\n0.545066 0.153198 0.374807 O\n0.548613 0.152345 0.875410 O\n0.455238 0.847116 0.125423 O\n0.451403 0.847515 0.624341 O\n0.474877 0.485229 0.123389 O\n0.473587 0.477835 0.626417 O\n0.524730 0.514901 0.376164 O\n0.527045 0.522269 0.874198 O\n0.086415 0.460783 0.375529 O\n0.088774 0.462537 0.874238 O\n0.913059 0.539289 0.124565 O\n0.911677 0.537483 0.625735 O\n0.757814 0.330217 0.031127 O\n0.762213 0.322796 0.537993 O\n0.757117 0.325566 0.211758 O\n0.761931 0.327420 0.718902 O\n0.241852 0.674402 0.288090 O\n0.239412 0.672531 0.781236 O\n0.242176 0.669958 0.468694 O\n0.237599 0.677209 0.962168 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-K-O-P",
"density": 2.838341459342842,
"density_atomic": 0.0677214079234709,
"volume": 767.8517265731246,
"volume_molar": 8.892521500446902,
"formula_full": "K12 Fe4 P4 C4 O28",
"formula_reduced": "K3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -363.42667082,
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"updated_at": "2021-11-28T01:34:49.145000Z",
"spacegroup": 2
},
{
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"formula_full": "H24 Pd2 C8 N4 O20",
"formula_reduced": "H12PdC4(NO5)2",
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"updated_at": "2021-11-28T01:36:35.445000Z",
"spacegroup": 14
},
{
"id": "mp-1223651",
"created_at": "2022-09-04T14:44:01.418681Z",
"structure_string": "La20 Os12 C13\n1.0\n15.968332 0.000000 0.000000\n0.000000 6.805853 0.000000\n0.000000 0.011207 9.180857\nLa Os C\n20 12 13\ndirect\n0.000000 0.765859 0.739193 La\n0.500000 0.749147 0.252317 La\n0.374208 0.749454 0.874774 La\n0.880986 0.764944 0.380509 La\n0.119014 0.764944 0.380509 La\n0.625792 0.749454 0.874774 La\n0.000000 0.234141 0.260807 La\n0.500000 0.250853 0.747683 La\n0.119014 0.235056 0.619491 La\n0.625792 0.250546 0.125226 La\n0.374208 0.250546 0.125226 La\n0.880986 0.235056 0.619491 La\n0.333509 0.000000 0.500000 La\n0.833619 0.000000 0.000000 La\n0.166381 0.000000 0.000000 La\n0.666491 0.000000 0.500000 La\n0.165944 0.500000 0.000000 La\n0.667288 0.500000 0.500000 La\n0.332712 0.500000 0.500000 La\n0.834056 0.500000 0.000000 La\n0.000000 0.748951 0.095976 Os\n0.500000 0.749612 0.598523 Os\n0.202690 0.749419 0.701968 Os\n0.700449 0.749566 0.200366 Os\n0.299551 0.749566 0.200366 Os\n0.797310 0.749419 0.701968 Os\n0.000000 0.251049 0.904024 Os\n0.500000 0.250388 0.401477 Os\n0.299551 0.250434 0.799634 Os\n0.797310 0.250581 0.298032 Os\n0.202690 0.250581 0.298032 Os\n0.700449 0.250434 0.799634 Os\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.250054 0.001663 0.750006 C\n0.749946 0.998337 0.249994 C\n0.250054 0.998337 0.249994 C\n0.749946 0.001663 0.750006 C\n0.500000 0.500000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.250295 0.499305 0.750931 C\n0.749705 0.500695 0.249069 C\n0.250295 0.500695 0.249069 C\n0.749705 0.499305 0.750931 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:33.459000Z",
"spacegroup": 10
}
]
}