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{
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{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
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],
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"volume": 621.4828492322791,
"volume_molar": 8.506039086369643,
"formula_full": "In4 Mo4 H4 Se4 O28",
"formula_reduced": "InMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -294.2254505,
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"updated_at": "2021-11-28T01:37:46.788000Z",
"spacegroup": 15
},
{
"id": "mp-25414",
"created_at": "2022-09-04T14:46:36.719451Z",
"structure_string": "Li2 P2 W2 C2 O14\n1.0\n6.535484 0.000000 0.000000\n0.000000 5.167073 0.000000\n0.000000 0.695562 8.893352\nLi P W C O\n2 2 2 2 14\ndirect\n0.992953 0.260746 0.212325 Li\n0.492953 0.739254 0.787675 Li\n0.249544 0.714368 0.427073 P\n0.749544 0.285632 0.572927 P\n0.744855 0.792568 0.328509 W\n0.244855 0.207432 0.671491 W\n0.756456 0.717653 0.050252 C\n0.256456 0.282347 0.949748 C\n0.558319 0.184612 0.660774 O\n0.759263 0.951154 0.111909 O\n0.276659 0.474912 0.841212 O\n0.776659 0.525088 0.158788 O\n0.434746 0.775386 0.324667 O\n0.767749 0.159494 0.422253 O\n0.934746 0.224614 0.675333 O\n0.267749 0.840506 0.577747 O\n0.058319 0.815388 0.339226 O\n0.233510 0.413819 0.462481 O\n0.729145 0.691833 0.916277 O\n0.229145 0.308167 0.083723 O\n0.733510 0.586181 0.537519 O\n0.259263 0.048846 0.888091 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.823557209859242,
"density_atomic": 0.07325459062735247,
"volume": 300.3224755143938,
"volume_molar": 8.220837367906057,
"formula_full": "Li2 P2 W2 C2 O14",
"formula_reduced": "LiPWCO7",
"formula_anonymous": "ABCDE7",
"energy": -177.20218810000003,
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"updated_at": "2021-11-28T01:37:41.697000Z",
"spacegroup": 4
},
{
"id": "mp-768159",
"created_at": "2022-09-04T14:46:37.156107Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.548304 0.000000 0.000000\n0.000000 5.234350 0.000000\n0.000000 0.615862 8.935639\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.468759 0.765169 0.838405 Li\n0.968759 0.234831 0.161595 Li\n0.248275 0.211145 0.657616 Sn\n0.748275 0.788855 0.342384 Sn\n0.750988 0.269309 0.571492 P\n0.250988 0.730691 0.428508 P\n0.259810 0.272802 0.938347 C\n0.759810 0.727198 0.061653 C\n0.729873 0.690618 0.928338 O\n0.262279 0.042983 0.881211 O\n0.283320 0.463896 0.830555 O\n0.937151 0.197427 0.670204 O\n0.564426 0.170474 0.662549 O\n0.259347 0.848158 0.583341 O\n0.737922 0.566164 0.538822 O\n0.237922 0.433836 0.461178 O\n0.759347 0.151842 0.416659 O\n0.064426 0.829526 0.337451 O\n0.437151 0.802573 0.329796 O\n0.783320 0.536104 0.169445 O\n0.762279 0.957017 0.118789 O\n0.229873 0.309382 0.071662 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.0429718560903667,
"density_atomic": 0.0718299351042016,
"volume": 306.2789903413561,
"volume_molar": 8.383887234846942,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.02472795,
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"updated_at": "2021-11-28T01:37:37.859000Z",
"spacegroup": 4
},
{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.618987912250196,
"density_atomic": 0.0744890667813454,
"volume": 590.6907134325799,
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"updated_at": "2021-11-28T01:38:05.124000Z",
"spacegroup": 2
},
{
"id": "mp-768688",
"created_at": "2022-09-04T14:43:17.093759Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240427 0.000000 0.000000\n0.000000 5.115696 0.000000\n0.000000 1.211182 16.665236\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.471219 0.241815 0.131802 Li\n0.971219 0.758185 0.368198 Li\n0.028781 0.241815 0.631802 Li\n0.528781 0.758185 0.868198 Li\n0.760427 0.794563 0.164874 Mn\n0.260427 0.205437 0.335126 Mn\n0.739573 0.794563 0.664874 Mn\n0.239573 0.205437 0.835126 Mn\n0.254260 0.723041 0.212870 P\n0.754260 0.276959 0.287130 P\n0.245740 0.723041 0.712870 P\n0.745740 0.276959 0.787130 P\n0.734034 0.710390 0.025743 C\n0.234034 0.289610 0.474257 C\n0.765966 0.710390 0.525743 C\n0.265966 0.289610 0.974257 C\n0.749722 0.945470 0.052966 O\n0.279519 0.337204 0.045181 O\n0.735231 0.528325 0.087074 O\n0.062896 0.792286 0.157003 O\n0.448037 0.825271 0.161874 O\n0.738723 0.142846 0.207594 O\n0.274652 0.421461 0.232617 O\n0.774652 0.578539 0.267383 O\n0.238723 0.857154 0.292406 O\n0.948037 0.174729 0.338126 O\n0.562896 0.207714 0.342997 O\n0.235231 0.471675 0.412926 O\n0.779519 0.662796 0.454819 O\n0.249722 0.054530 0.447034 O\n0.750278 0.945470 0.552966 O\n0.220481 0.337204 0.545181 O\n0.764769 0.528325 0.587074 O\n0.051963 0.825271 0.661874 O\n0.437104 0.792286 0.657003 O\n0.761277 0.142846 0.707594 O\n0.225348 0.421461 0.732617 O\n0.725348 0.578539 0.767383 O\n0.261277 0.857154 0.792406 O\n0.937104 0.207714 0.842997 O\n0.551963 0.174729 0.838126 O\n0.264769 0.471675 0.912926 O\n0.720481 0.662796 0.954819 O\n0.250278 0.054530 0.947034 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
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"spacegroup": 14
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{
"id": "mp-770650",
"created_at": "2022-09-04T14:43:40.566245Z",
"structure_string": "Li2 V2 Si2 C2 O14\n1.0\n6.381732 0.000000 0.000000\n0.000000 5.332744 0.000000\n0.000000 0.897573 8.635387\nLi V Si C O\n2 2 2 2 14\ndirect\n0.468977 0.778921 0.810745 Li\n0.968977 0.221079 0.189255 Li\n0.247885 0.195359 0.660924 V\n0.747885 0.804641 0.339076 V\n0.751187 0.263155 0.564859 Si\n0.251187 0.736845 0.435141 Si\n0.252003 0.277344 0.934222 C\n0.752003 0.722656 0.065778 C\n0.717576 0.684877 0.929995 O\n0.253775 0.050409 0.880879 O\n0.280867 0.453997 0.817082 O\n0.963862 0.199520 0.666929 O\n0.549805 0.174827 0.668136 O\n0.261524 0.882544 0.593378 O\n0.754691 0.567152 0.503302 O\n0.254691 0.432848 0.496698 O\n0.761524 0.117456 0.406622 O\n0.049805 0.825173 0.331864 O\n0.463862 0.800480 0.333071 O\n0.780867 0.546003 0.182918 O\n0.753775 0.949591 0.119121 O\n0.217576 0.315123 0.070005 O\n",
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"formula_full": "Li2 V2 Si2 C2 O14",
"formula_reduced": "LiVSiCO7",
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},
{
"id": "mp-1101670",
"created_at": "2022-09-04T14:43:42.112399Z",
"structure_string": "Na2 Co2 P2 C2 O14\n1.0\n6.353488 0.000000 0.000000\n0.000000 5.177936 0.000000\n0.000000 0.385182 8.978676\nNa Co P C O\n2 2 2 2 14\ndirect\n0.460475 0.242346 0.251384 Na\n0.960475 0.757654 0.748616 Na\n0.769278 0.786180 0.342084 Co\n0.269278 0.213820 0.657916 Co\n0.258262 0.719310 0.430038 P\n0.758262 0.280690 0.569962 P\n0.741598 0.713363 0.075387 C\n0.241598 0.286637 0.924613 C\n0.235045 0.327477 0.059867 O\n0.749723 0.942451 0.129763 O\n0.742363 0.528920 0.179418 O\n0.061560 0.779445 0.330523 O\n0.449372 0.792987 0.331597 O\n0.745518 0.130774 0.426139 O\n0.264821 0.422999 0.469773 O\n0.764821 0.577001 0.530227 O\n0.245518 0.869226 0.573861 O\n0.949372 0.207013 0.668403 O\n0.561560 0.220555 0.669477 O\n0.242363 0.471080 0.820582 O\n0.249723 0.057549 0.870237 O\n0.735045 0.672523 0.940133 O\n",
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{
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"created_at": "2022-09-04T14:44:56.179391Z",
"structure_string": "Na2 Cu2 C2 S2 O14\n1.0\n7.196878 0.000000 0.000000\n0.000000 5.031794 0.000000\n0.000000 0.309800 8.830569\nNa Cu C S O\n2 2 2 2 14\ndirect\n0.524277 0.763409 0.759808 Na\n0.024277 0.236591 0.240192 Na\n0.235860 0.222098 0.651441 Cu\n0.735860 0.777902 0.348559 Cu\n0.252971 0.276309 0.916349 C\n0.752971 0.723691 0.083651 C\n0.748082 0.273292 0.576693 S\n0.248082 0.726708 0.423307 S\n0.750760 0.698867 0.945126 O\n0.249171 0.049172 0.846579 O\n0.257451 0.473665 0.812964 O\n0.915036 0.224491 0.666237 O\n0.578665 0.196849 0.660395 O\n0.258097 0.860890 0.574248 O\n0.731779 0.571936 0.535781 O\n0.231779 0.428064 0.464219 O\n0.758097 0.139110 0.425752 O\n0.078665 0.803151 0.339605 O\n0.415036 0.775509 0.333763 O\n0.757451 0.526335 0.187036 O\n0.749171 0.950828 0.153421 O\n0.250760 0.301133 0.054874 O\n",
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{
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{
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{
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"structure_string": "Na2 Mn2 As2 C2 O14\n1.0\n6.439603 0.000000 0.000000\n0.000000 5.398543 0.000000\n0.000000 0.475171 9.275369\nNa Mn As C O\n2 2 2 2 14\ndirect\n0.519499 0.765139 0.774694 Na\n0.019499 0.234861 0.225306 Na\n0.241896 0.212374 0.662303 Mn\n0.741896 0.787626 0.337697 Mn\n0.747818 0.280479 0.564282 As\n0.247818 0.719521 0.435718 As\n0.253775 0.275757 0.918813 C\n0.753775 0.724243 0.081187 C\n0.751644 0.691211 0.951228 O\n0.251468 0.057237 0.860860 O\n0.256417 0.455951 0.815821 O\n0.946902 0.208130 0.681750 O\n0.544108 0.197853 0.676332 O\n0.256055 0.873004 0.591673 O\n0.732567 0.596010 0.521800 O\n0.232567 0.403990 0.478200 O\n0.756055 0.126996 0.408327 O\n0.044108 0.802147 0.323668 O\n0.446902 0.791870 0.318250 O\n0.756417 0.544049 0.184179 O\n0.751468 0.942763 0.139140 O\n0.251644 0.308789 0.048772 O\n",
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{
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}