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{
"id": "mp-1574878",
"created_at": "2022-09-04T14:42:51.319674Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.216727 5.196159 6.743773\n-0.216073 -5.199244 6.745890\n8.835480 0.022434 0.000355\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.487751 0.261987 0.914371 Na\n0.986537 0.763832 0.915700 Na\n0.132843 0.874665 0.264833 Na\n0.633842 0.374675 0.265458 Na\n0.375463 0.115436 0.266137 Na\n0.875545 0.615981 0.264704 Na\n0.861916 0.130278 0.728338 Na\n0.366611 0.626110 0.730137 Na\n0.619738 0.887925 0.728385 Na\n0.123713 0.383339 0.730553 Na\n0.512933 0.737695 0.105999 Li\n0.013045 0.236206 0.105478 Li\n0.263593 0.486357 0.343175 Co\n0.763041 0.987653 0.344302 Co\n0.229578 0.013121 0.646422 Co\n0.736980 0.520204 0.646056 Co\n0.484887 0.764450 0.410535 P\n0.985643 0.265100 0.410475 P\n0.511890 0.238148 0.582509 P\n0.012936 0.736801 0.583300 P\n0.731549 0.018846 0.059409 C\n0.230663 0.519401 0.058940 C\n0.273184 0.976801 0.948863 C\n0.772842 0.477145 0.949506 C\n0.320629 0.928825 0.081946 O\n0.821564 0.428383 0.082075 O\n0.845848 0.907179 0.117331 O\n0.344192 0.405862 0.115158 O\n0.630513 0.117875 0.153986 O\n0.131480 0.618771 0.154787 O\n0.445417 0.304361 0.429270 O\n0.945257 0.804286 0.431199 O\n0.336958 0.913377 0.444519 O\n0.836137 0.412623 0.443880 O\n0.662097 0.089070 0.550430 O\n0.162092 0.587857 0.551456 O\n0.552645 0.696422 0.563141 O\n0.053510 0.198022 0.563329 O\n0.353746 0.899373 0.828728 O\n0.849180 0.396802 0.828757 O\n0.148890 0.099037 0.931093 O\n0.651196 0.602181 0.932968 O\n0.718334 0.031557 0.914989 O\n0.215961 0.533881 0.914810 O\n0.431070 0.635965 0.309115 O\n0.932889 0.135315 0.309851 O\n0.614080 0.818093 0.309738 O\n0.113982 0.319167 0.309002 O\n0.381226 0.183293 0.680149 O\n0.882068 0.683076 0.682380 O\n0.565961 0.369196 0.680219 O\n0.066356 0.867991 0.682106 O\n",
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"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
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"updated_at": "2021-11-28T01:35:51.242000Z",
"spacegroup": 8
},
{
"id": "mp-768850",
"created_at": "2022-09-04T14:45:24.906601Z",
"structure_string": "Na5 Li1 Co2 P2 C2 O14\n1.0\n0.175849 5.197586 -0.002130\n0.028071 -0.004599 6.652405\n8.862588 -0.046045 0.035946\nNa Li Co P C O\n5 1 2 2 2 14\ndirect\n0.767348 0.238910 0.082036 Na\n0.255897 0.493146 0.268805 Na\n0.745094 0.994310 0.732469 Na\n0.746689 0.508053 0.730958 Na\n0.225539 0.753800 0.918087 Na\n0.228705 0.020356 0.290989 Li\n0.222862 0.248645 0.650719 Co\n0.781334 0.755479 0.344933 Co\n0.717794 0.246858 0.412747 P\n0.295019 0.755617 0.579807 P\n0.709264 0.751583 0.061288 C\n0.279453 0.241996 0.943373 C\n0.296306 0.230630 0.088473 O\n0.937284 0.745672 0.118297 O\n0.511285 0.763118 0.154415 O\n0.825581 0.069516 0.315914 O\n0.774433 0.440510 0.317398 O\n0.163111 0.766168 0.425521 O\n0.418729 0.223270 0.436852 O\n0.593344 0.757572 0.553201 O\n0.846661 0.253363 0.567677 O\n0.219329 0.562659 0.672301 O\n0.216336 0.935945 0.683046 O\n0.484205 0.246829 0.854573 O\n0.056428 0.249268 0.879333 O\n0.681975 0.746722 0.916793 O\n",
"nsites": 26,
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"elements": [
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"density": 2.9783683633964806,
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"formula_full": "Na5 Li1 Co2 P2 C2 O14",
"formula_reduced": "Na5LiCo2P2(CO7)2",
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"spacegroup": 1
},
{
"id": "mp-760344",
"created_at": "2022-09-04T14:40:52.394395Z",
"structure_string": "Na4 Li8 Co4 P4 C4 O28\n1.0\n-0.344065 -5.072460 6.601822\n8.525338 0.170745 0.001653\n0.346794 5.070689 6.600667\nNa Li Co P C O\n4 8 4 4 4 28\ndirect\n0.105593 0.266048 0.378042 Na\n0.606366 0.263603 0.876260 Na\n0.128035 0.735474 0.856013 Na\n0.626214 0.735067 0.356247 Na\n0.722315 0.103991 0.507222 Li\n0.222171 0.103220 0.008288 Li\n0.257509 0.896991 0.472230 Li\n0.758066 0.895581 0.972444 Li\n0.369423 0.272504 0.636780 Li\n0.873690 0.273819 0.134718 Li\n0.884296 0.728434 0.622574 Li\n0.387536 0.725027 0.120299 Li\n0.481676 0.336569 0.269523 Co\n0.520585 0.659118 0.729953 Co\n0.979975 0.340831 0.770293 Co\n0.019595 0.663645 0.231766 Co\n0.759977 0.411240 0.487685 P\n0.259461 0.411055 0.989186 P\n0.238533 0.589685 0.509431 P\n0.738390 0.588133 0.009873 P\n0.024581 0.045943 0.715835 C\n0.525227 0.044741 0.215016 C\n0.964753 0.955202 0.275174 C\n0.465803 0.953970 0.774717 C\n0.913291 0.094063 0.302301 O\n0.411920 0.092043 0.802711 O\n0.052756 0.907753 0.662527 O\n0.552581 0.906206 0.162485 O\n0.900537 0.069803 0.840160 O\n0.401678 0.070238 0.339254 O\n0.088237 0.928933 0.151131 O\n0.590393 0.930384 0.650790 O\n0.123890 0.168021 0.642563 O\n0.624423 0.166422 0.141222 O\n0.890674 0.833890 0.374920 O\n0.392861 0.831847 0.874102 O\n0.611376 0.309745 0.454860 O\n0.110834 0.310230 0.955825 O\n0.204560 0.691608 0.361645 O\n0.706612 0.688649 0.860033 O\n0.818826 0.303440 0.616157 O\n0.318487 0.302810 0.117225 O\n0.366751 0.697528 0.568473 O\n0.866230 0.696160 0.069127 O\n0.304785 0.429466 0.457524 O\n0.804013 0.427098 0.959601 O\n0.708933 0.572002 0.553676 O\n0.208177 0.571542 0.054976 O\n0.901471 0.440310 0.323278 O\n0.401958 0.439266 0.825060 O\n0.074784 0.560658 0.652142 O\n0.573441 0.559991 0.150895 O\n",
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"elements": [
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"density": 2.922090532905009,
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"volume_molar": 6.601839001361356,
"formula_full": "Na4 Li8 Co4 P4 C4 O28",
"formula_reduced": "NaLi2CoPCO7",
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"energy": -364.40163841,
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"updated_at": "2021-11-28T01:35:12.385000Z",
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{
"id": "mp-1204228",
"created_at": "2022-09-04T14:41:59.577216Z",
"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
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"formula_full": "Na8 Li8 Co8 P8 O32 F8",
"formula_reduced": "NaLiCoPO4F",
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{
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"structure_string": "Na4 Li2 Cu2 P2 C2 O14\n1.0\n6.675560 0.000000 0.000000\n0.000000 5.206365 0.000000\n0.000000 0.421815 8.803460\nNa Li Cu P C O\n4 2 2 2 2 14\ndirect\n0.004419 0.736010 0.739936 Na\n0.495581 0.736010 0.739936 Na\n0.504419 0.263990 0.260064 Na\n0.995581 0.263990 0.260064 Na\n0.750000 0.160971 0.878551 Li\n0.250000 0.839029 0.121449 Li\n0.250000 0.220332 0.647035 Cu\n0.750000 0.779668 0.352965 Cu\n0.750000 0.306850 0.585566 P\n0.250000 0.693150 0.414434 P\n0.250000 0.267694 0.945787 C\n0.750000 0.732306 0.054213 C\n0.750000 0.784395 0.908698 O\n0.250000 0.069491 0.858283 O\n0.250000 0.498153 0.888363 O\n0.933299 0.232745 0.689446 O\n0.566701 0.232745 0.689446 O\n0.250000 0.825290 0.565899 O\n0.750000 0.607603 0.554729 O\n0.250000 0.392397 0.445271 O\n0.750000 0.174710 0.434101 O\n0.433299 0.767255 0.310554 O\n0.066701 0.767255 0.310554 O\n0.750000 0.501847 0.111637 O\n0.750000 0.930509 0.141717 O\n0.250000 0.215605 0.091302 O\n",
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"formula_full": "Na4 Li2 Cu2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:46:57.766648Z",
"structure_string": "Na6 Li2 Cu2 P2 C2 O14\n1.0\n6.435693 0.000000 0.000000\n0.000000 5.159264 0.000000\n0.000000 0.076255 9.878658\nNa Li Cu P C O\n6 2 2 2 2 14\ndirect\n0.750000 0.228778 0.911234 Na\n0.016666 0.756529 0.759966 Na\n0.483334 0.756529 0.759966 Na\n0.516666 0.243471 0.240034 Na\n0.983334 0.243471 0.240034 Na\n0.250000 0.771222 0.088766 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250000 0.280013 0.665326 Cu\n0.750000 0.719987 0.334674 Cu\n0.750000 0.343641 0.592165 P\n0.250000 0.656359 0.407835 P\n0.250000 0.267902 0.953639 C\n0.750000 0.732098 0.046361 C\n0.750000 0.733580 0.913796 O\n0.250000 0.489549 0.889162 O\n0.250000 0.049474 0.889142 O\n0.944013 0.229244 0.669474 O\n0.555987 0.229244 0.669474 O\n0.250000 0.778294 0.553174 O\n0.750000 0.642177 0.592444 O\n0.250000 0.357823 0.407556 O\n0.750000 0.221706 0.446826 O\n0.055987 0.770756 0.330526 O\n0.444013 0.770756 0.330526 O\n0.750000 0.950526 0.110858 O\n0.750000 0.510451 0.110838 O\n0.250000 0.266420 0.086204 O\n",
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"formula_full": "Na6 Li2 Cu2 P2 C2 O14",
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{
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"energy": -371.67680911,
"energy_per_atom": -7.147630944423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.41680911,
"band_gap": 3.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.653000Z",
"spacegroup": 1
}
]
}