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{
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{
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{
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{
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{
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"structure_string": "H24 C12 S12 N4 Cl12 O20\n1.0\n14.539296 0.000000 0.000000\n0.000000 9.625182 0.000000\n0.000000 4.563519 9.581927\nH C S N Cl O\n24 12 12 4 12 20\ndirect\n0.419142 0.826046 0.964728 H\n0.919142 0.173954 0.535272 H\n0.580858 0.173954 0.035272 H\n0.080858 0.826046 0.464728 H\n0.455990 0.811279 0.131935 H\n0.955990 0.188721 0.368065 H\n0.544010 0.188721 0.868065 H\n0.044010 0.811279 0.631935 H\n0.424413 0.638614 0.110690 H\n0.924413 0.361386 0.389310 H\n0.575587 0.361386 0.889310 H\n0.075587 0.638614 0.610690 H\n0.801623 0.904156 0.215501 H\n0.301623 0.095844 0.284499 H\n0.198377 0.095844 0.784499 H\n0.698377 0.904156 0.715501 H\n0.754552 0.910186 0.054676 H\n0.254552 0.089814 0.445324 H\n0.245448 0.089814 0.945324 H\n0.745448 0.910186 0.554676 H\n0.820152 0.743959 0.173236 H\n0.320152 0.256041 0.326764 H\n0.179848 0.256041 0.826764 H\n0.679848 0.743959 0.673236 H\n0.600420 0.319902 0.378553 C\n0.100420 0.680098 0.121447 C\n0.399580 0.680098 0.621447 C\n0.899580 0.319902 0.878553 C\n0.454666 0.753908 0.062536 C\n0.954666 0.246092 0.437464 C\n0.545334 0.246092 0.937464 C\n0.045334 0.753908 0.562536 C\n0.773105 0.837032 0.163115 C\n0.273105 0.162968 0.336885 C\n0.226895 0.162968 0.836885 C\n0.726895 0.837032 0.663115 C\n0.668096 0.460175 0.204960 S\n0.168096 0.539825 0.295040 S\n0.331904 0.539825 0.795040 S\n0.831904 0.460175 0.704960 S\n0.568697 0.739375 0.011837 S\n0.068697 0.260625 0.488163 S\n0.431303 0.260625 0.988163 S\n0.931303 0.739375 0.511837 S\n0.670821 0.753353 0.254321 S\n0.170821 0.246647 0.245679 S\n0.329179 0.246647 0.745679 S\n0.829179 0.753353 0.754321 S\n0.628576 0.646825 0.169260 N\n0.128576 0.353175 0.330740 N\n0.371424 0.353175 0.830740 N\n0.871424 0.646825 0.669260 N\n0.595423 0.151327 0.348168 Cl\n0.095423 0.848673 0.151832 Cl\n0.404577 0.848673 0.651832 Cl\n0.904577 0.151327 0.848168 Cl\n0.663862 0.283192 0.529064 Cl\n0.163862 0.716808 0.970936 Cl\n0.336138 0.716808 0.470936 Cl\n0.836138 0.283192 0.029064 Cl\n0.490390 0.390589 0.382288 Cl\n0.990390 0.609411 0.117712 Cl\n0.509610 0.609411 0.617712 Cl\n0.009610 0.390589 0.882288 Cl\n0.571388 0.635147 0.947381 O\n0.071388 0.364853 0.552619 O\n0.428612 0.364853 0.052619 O\n0.928612 0.635147 0.447381 O\n0.608313 0.891153 0.941742 O\n0.108313 0.108847 0.558258 O\n0.391687 0.108847 0.058258 O\n0.891687 0.891153 0.441742 O\n0.693101 0.643010 0.393170 O\n0.193101 0.356990 0.106830 O\n0.306899 0.356990 0.606830 O\n0.806899 0.643010 0.893170 O\n0.603659 0.872607 0.231043 O\n0.103659 0.127393 0.268957 O\n0.396341 0.127393 0.768957 O\n0.896341 0.872607 0.731043 O\n0.764237 0.447303 0.251320 O\n0.264237 0.552697 0.248680 O\n0.235763 0.552697 0.748680 O\n0.735763 0.447303 0.751320 O\n",
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{
"id": "mp-626885",
"created_at": "2022-09-04T14:42:42.374703Z",
"structure_string": "U2 H4 O8\n1.0\n2.070974 -5.203386 0.000000\n2.070974 5.203386 0.000000\n0.000000 0.000000 7.175592\nU H O\n2 4 8\ndirect\n0.243098 0.756902 0.497798 U\n0.756902 0.243098 0.997798 U\n0.572782 0.427218 0.633154 H\n0.427218 0.572782 0.133154 H\n0.911037 0.088963 0.362436 H\n0.088963 0.911037 0.862436 H\n0.083523 0.916477 0.395907 O\n0.402886 0.597114 0.601123 O\n0.916477 0.083523 0.895907 O\n0.597114 0.402886 0.101123 O\n0.815648 0.184352 0.352334 O\n0.668502 0.331498 0.639017 O\n0.184352 0.815648 0.852334 O\n0.331498 0.668502 0.139017 O\n",
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{
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{
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"structure_string": "Li32 Co4 O16 F8\n1.0\n-0.274618 -3.457437 5.314076\n-5.467623 -6.627972 -4.844898\n7.922632 -4.642809 -0.110097\nLi Co O F\n32 4 16 8\ndirect\n0.842435 0.501804 0.117554 Li\n0.092407 0.751858 0.617640 Li\n0.342576 0.001758 0.117799 Li\n0.592642 0.251709 0.617694 Li\n0.907421 0.248243 0.382198 Li\n0.157594 0.498141 0.882362 Li\n0.407565 0.748196 0.382445 Li\n0.657360 0.998290 0.882306 Li\n0.894359 0.254603 0.057697 Li\n0.144442 0.504613 0.557683 Li\n0.394695 0.754597 0.057757 Li\n0.644660 0.004604 0.557769 Li\n0.855301 0.495402 0.442244 Li\n0.105562 0.745387 0.942316 Li\n0.355639 0.995397 0.442304 Li\n0.605343 0.245396 0.942230 Li\n0.149869 0.508053 0.240270 Li\n0.400021 0.757967 0.740318 Li\n0.650164 0.008013 0.240228 Li\n0.900032 0.258096 0.740225 Li\n0.599831 0.241985 0.259770 Li\n0.849983 0.492034 0.759684 Li\n0.100127 0.741947 0.259730 Li\n0.349973 0.991906 0.759775 Li\n0.511125 0.497276 0.302053 Li\n0.761338 0.747360 0.802158 Li\n0.011229 0.997255 0.302213 Li\n0.261136 0.247196 0.802109 Li\n0.238768 0.252746 0.197786 Li\n0.488663 0.502640 0.697846 Li\n0.738876 0.752725 0.197946 Li\n0.988867 0.002802 0.697894 Li\n0.499989 0.499996 0.999963 Co\n0.750007 0.750003 0.500038 Co\n0.000019 0.000008 0.000036 Co\n0.249982 0.249992 0.499964 Co\n0.613435 0.368791 0.118145 O\n0.863529 0.618913 0.618106 O\n0.113870 0.868837 0.118200 O\n0.363857 0.118747 0.618231 O\n0.136130 0.381163 0.381800 O\n0.386472 0.631086 0.881895 O\n0.636564 0.881209 0.381853 O\n0.886144 0.131252 0.881769 O\n0.858727 0.615786 0.296668 O\n0.108621 0.865802 0.796796 O\n0.358765 0.115795 0.296766 O\n0.608840 0.365761 0.796664 O\n0.891229 0.134203 0.203232 O\n0.141387 0.384198 0.703204 O\n0.391268 0.634214 0.203333 O\n0.641166 0.884239 0.703334 O\n0.117199 0.391224 0.051399 F\n0.367174 0.641338 0.551535 F\n0.617795 0.891217 0.051374 F\n0.867887 0.141116 0.551251 F\n0.632202 0.358776 0.448620 F\n0.882835 0.608663 0.948466 F\n0.132799 0.858775 0.448603 F\n0.382102 0.108893 0.948754 F\n",
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{
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{
"id": "mp-755514",
"created_at": "2022-09-04T14:48:28.727114Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n-1.171625 5.156091 -0.032207\n-2.865808 2.583375 7.194979\n10.211829 0.131099 0.000501\nLi Mn Fe O\n10 4 6 20\ndirect\n0.999992 0.500011 0.250009 Li\n0.999974 0.499969 0.749973 Li\n0.506014 0.418851 0.104193 Li\n0.505995 0.418850 0.604209 Li\n0.494041 0.581147 0.395790 Li\n0.493969 0.581128 0.895782 Li\n0.515167 0.763404 0.188874 Li\n0.515233 0.763648 0.688897 Li\n0.484801 0.236379 0.311106 Li\n0.484804 0.236576 0.811096 Li\n0.009535 0.688691 0.548036 Mn\n0.990507 0.311409 0.452114 Mn\n0.009178 0.688726 0.047779 Mn\n0.990916 0.311217 0.952209 Mn\n0.500081 0.000050 0.000009 Fe\n0.004324 0.888850 0.346410 Fe\n0.995701 0.111122 0.653572 Fe\n0.499963 0.999985 0.499962 Fe\n0.004320 0.888938 0.846515 Fe\n0.995600 0.111066 0.153525 Fe\n0.257564 0.867096 0.022526 O\n0.257601 0.867142 0.522561 O\n0.742421 0.132864 0.477480 O\n0.742416 0.132881 0.977440 O\n0.780966 0.939467 0.165329 O\n0.781013 0.939601 0.665480 O\n0.218968 0.060428 0.334560 O\n0.219019 0.060502 0.834616 O\n0.765330 0.535867 0.067218 O\n0.765256 0.535936 0.567262 O\n0.234713 0.464121 0.432807 O\n0.234640 0.464124 0.932728 O\n0.232781 0.232940 0.117433 O\n0.232692 0.233017 0.617479 O\n0.767311 0.766949 0.382547 O\n0.767201 0.767060 0.882526 O\n0.239526 0.664252 0.221046 O\n0.239685 0.664388 0.721240 O\n0.760368 0.335636 0.278804 O\n0.760417 0.335710 0.778858 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.1173049966455215,
"density_atomic": 0.10503901854848845,
"volume": 380.8108696439797,
"volume_molar": 5.733241649835143,
"formula_full": "Li10 Mn4 Fe6 O20",
"formula_reduced": "Li5Mn2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -285.67905898,
"energy_per_atom": -7.1419764745,
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"energy_uncorrected": -251.73105898,
"band_gap": 0.1865999999999998,
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"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.540000Z",
"spacegroup": 2
},
{
"id": "mp-677709",
"created_at": "2022-09-04T14:46:56.135964Z",
"structure_string": "Na6 Sr14 Ti14 Nb6 O60\n1.0\n6.863013 0.000000 0.000000\n-2.290493 6.481136 0.000000\n-2.304057 -3.225595 28.082390\nNa Sr Ti Nb O\n6 14 14 6 60\ndirect\n0.101490 0.101874 0.201228 Na\n0.599273 0.599636 0.201017 Na\n0.700047 0.700075 0.399822 Na\n0.299903 0.299905 0.599840 Na\n0.899737 0.899728 0.799722 Na\n0.000938 0.000571 0.999451 Na\n0.300919 0.801692 0.100720 Sr\n0.899226 0.400221 0.299942 Sr\n0.800249 0.299627 0.100745 Sr\n0.499807 0.999846 0.499805 Sr\n0.400717 0.899642 0.299942 Sr\n0.199470 0.199517 0.399543 Sr\n0.099804 0.599825 0.699834 Sr\n0.000004 0.499950 0.499807 Sr\n0.799922 0.799920 0.599847 Sr\n0.600004 0.099995 0.699832 Sr\n0.400335 0.400266 0.800059 Sr\n0.700601 0.198554 0.899661 Sr\n0.498579 0.497809 0.998832 Sr\n0.198988 0.701106 0.899667 Sr\n0.402212 0.401771 0.300344 Ti\n0.897772 0.897515 0.298610 Ti\n0.299281 0.302995 0.102383 Ti\n0.104780 0.597594 0.202742 Ti\n0.999005 0.000549 0.499497 Ti\n0.500423 0.498879 0.499427 Ti\n0.700275 0.198854 0.399190 Ti\n0.598942 0.600385 0.699466 Ti\n0.299635 0.799591 0.599180 Ti\n0.100560 0.099035 0.699526 Ti\n0.195003 0.196211 0.898502 Ti\n0.703514 0.703360 0.900146 Ti\n0.898983 0.400282 0.799211 Ti\n0.493915 0.004213 0.999297 Ti\n0.803363 0.802454 0.101248 Nb\n0.596743 0.104413 0.201476 Nb\n0.199263 0.700436 0.399794 Nb\n0.799969 0.299946 0.599881 Nb\n0.400461 0.899357 0.799769 Nb\n0.002746 0.495545 0.999235 Nb\n0.404177 0.150532 0.049950 O\n0.899000 0.646602 0.050120 O\n0.953217 0.695025 0.148969 O\n0.547486 0.546735 0.098579 O\n0.152589 0.403251 0.050725 O\n0.347772 0.848935 0.199649 O\n0.253727 0.748187 0.999860 O\n0.451505 0.196853 0.148353 O\n0.501640 0.251045 0.251486 O\n0.645591 0.899110 0.050361 O\n0.051950 0.052368 0.099774 O\n0.151009 0.150544 0.300952 O\n0.548239 0.294896 0.349503 O\n0.695207 0.952594 0.149302 O\n0.748275 0.002640 0.251381 O\n0.950716 0.446570 0.400294 O\n0.053168 0.801647 0.349117 O\n0.851560 0.350366 0.199417 O\n0.104134 0.853194 0.450703 O\n0.247930 0.503601 0.251062 O\n0.649382 0.650070 0.300120 O\n0.198414 0.451084 0.148353 O\n0.750970 0.750368 0.501181 O\n0.148381 0.894808 0.549642 O\n0.296027 0.546659 0.349318 O\n0.346644 0.598630 0.450873 O\n0.550865 0.046695 0.600309 O\n0.449500 0.953668 0.400055 O\n0.652976 0.401869 0.549244 O\n0.704144 0.453194 0.650736 O\n0.852275 0.104924 0.450834 O\n0.249215 0.249811 0.499176 O\n0.802016 0.055140 0.349793 O\n0.002546 0.746645 0.250836 O\n0.596554 0.848509 0.949436 O\n0.748366 0.494765 0.749636 O\n0.350965 0.350375 0.701184 O\n0.896368 0.146484 0.549465 O\n0.946678 0.198673 0.650957 O\n0.150880 0.646742 0.800318 O\n0.049318 0.553502 0.600067 O\n0.253040 0.001925 0.749286 O\n0.304214 0.053126 0.850680 O\n0.452351 0.704870 0.650900 O\n0.849223 0.849822 0.699166 O\n0.402271 0.654945 0.549854 O\n0.597472 0.345924 0.450611 O\n0.353969 0.100787 0.949327 O\n0.950884 0.950159 0.899921 O\n0.496314 0.746436 0.749452 O\n0.546509 0.798642 0.850849 O\n0.746526 0.251592 0.000102 O\n0.649280 0.153396 0.800079 O\n0.848274 0.596014 0.949197 O\n0.449291 0.449746 0.900138 O\n0.052396 0.304747 0.850879 O\n0.197498 0.945964 0.650698 O\n0.002352 0.254945 0.749878 O\n0.102196 0.350886 0.949079 O\n0.797704 0.545619 0.850575 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sr-Ti",
"density": 4.722168275637807,
"density_atomic": 0.0800571227056015,
"volume": 1249.108094575614,
"volume_molar": 7.52230476998974,
"formula_full": "Na6 Sr14 Ti14 Nb6 O60",
"formula_reduced": "Na3Sr7Ti7Nb3O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -831.2206362899999,
"energy_per_atom": -8.3122063629,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -790.00063629,
"band_gap": 1.7047000000000003,
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"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.740000Z",
"spacegroup": 1
},
{
"id": "mp-25458",
"created_at": "2022-09-04T14:46:53.562723Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n4.994380 0.000009 0.251094\n-0.000002 6.431148 0.000088\n0.996526 0.000226 16.940881\nLi Co P C O\n12 4 4 4 28\ndirect\n0.794097 0.250002 0.052224 Li\n0.794098 0.250003 0.552228 Li\n0.205899 0.749997 0.447784 Li\n0.205891 0.749999 0.947772 Li\n0.731923 0.984418 0.362950 Li\n0.731891 0.984422 0.862941 Li\n0.268033 0.015581 0.137055 Li\n0.268236 0.015606 0.637060 Li\n0.268096 0.484412 0.137056 Li\n0.267896 0.484435 0.637051 Li\n0.731931 0.515581 0.362952 Li\n0.731984 0.515574 0.862940 Li\n0.787562 0.749919 0.666124 Co\n0.212437 0.249996 0.333890 Co\n0.787557 0.750013 0.166118 Co\n0.212440 0.250043 0.833878 Co\n0.733002 0.250003 0.205628 P\n0.733014 0.249986 0.705633 P\n0.266984 0.749998 0.294365 P\n0.267028 0.750019 0.794367 P\n0.677800 0.749994 0.020463 C\n0.677771 0.750025 0.520455 C\n0.322177 0.250000 0.479546 C\n0.322185 0.249993 0.979541 C\n0.503766 0.249997 0.417678 O\n0.503832 0.249920 0.917662 O\n0.496163 0.749952 0.082320 O\n0.496142 0.750255 0.582324 O\n0.927100 0.750042 0.034006 O\n0.927102 0.749787 0.534024 O\n0.072860 0.249990 0.466005 O\n0.072851 0.250073 0.965987 O\n0.163868 0.750010 0.212221 O\n0.163910 0.749951 0.712217 O\n0.836144 0.249999 0.287782 O\n0.836133 0.250008 0.787774 O\n0.418453 0.249995 0.216501 O\n0.418432 0.250033 0.716497 O\n0.581602 0.750008 0.283495 O\n0.581576 0.749970 0.783500 O\n0.606318 0.749988 0.449281 O\n0.606293 0.749995 0.949276 O\n0.393713 0.249998 0.050714 O\n0.393712 0.250024 0.550722 O\n0.161481 0.562329 0.347212 O\n0.161477 0.562361 0.847199 O\n0.161488 0.937670 0.347211 O\n0.161515 0.937673 0.847200 O\n0.838513 0.437669 0.152792 O\n0.838625 0.437633 0.652793 O\n0.838544 0.062348 0.152795 O\n0.838456 0.062302 0.652790 O\n",
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.8738879602106255,
"density_atomic": 0.09584810756554173,
"volume": 542.5250567878137,
"volume_molar": 6.283004341929245,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -367.94136874,
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"updated_at": "2021-11-28T01:37:44.919000Z",
"spacegroup": 11
}
]
}