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{
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{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
"nsites": 78,
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"elements": [
"Sr",
"Tm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Tm",
"density": 4.599570771357809,
"density_atomic": 0.07692134229785176,
"volume": 1014.0228663453571,
"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
"formula_reduced": "Sr3Tm3Al4Si8N17O4",
"formula_anonymous": "A3B3C4D4E8F17",
"energy": -589.6831657399999,
"energy_per_atom": -7.560040586410255,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-1201200",
"created_at": "2022-09-04T14:40:28.143952Z",
"structure_string": "Mn1 H20 C2 S2 N6 O12\n1.0\n6.444388 0.000000 0.000000\n-2.168262 -6.103459 0.000000\n-1.055373 0.306047 -10.083863\nMn H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.675839 0.931312 0.612016 H\n0.324161 0.068688 0.387984 H\n0.414024 0.870925 0.611257 H\n0.585976 0.129075 0.388743 H\n0.883006 0.408534 0.628475 H\n0.116994 0.591466 0.371525 H\n0.945817 0.670379 0.622283 H\n0.054183 0.329621 0.377717 H\n0.808331 0.171559 0.843854 H\n0.191669 0.828441 0.156146 H\n0.759665 0.035696 0.993743 H\n0.240335 0.964304 0.006257 H\n0.683028 0.456066 0.171265 H\n0.316972 0.543934 0.828735 H\n0.724209 0.203484 0.179306 H\n0.275791 0.796516 0.820694 H\n0.746484 0.521443 0.828243 H\n0.253516 0.478557 0.171757 H\n0.746716 0.651173 0.981876 H\n0.253284 0.348827 0.018124 H\n0.730517 0.334679 0.994254 C\n0.269483 0.665321 0.005746 C\n0.838300 0.858939 0.283698 S\n0.161700 0.141061 0.716302 S\n0.746417 0.158804 0.933547 N\n0.253583 0.841196 0.066453 N\n0.701454 0.326836 0.123122 N\n0.298546 0.673164 0.876878 N\n0.737825 0.515469 0.927996 N\n0.262175 0.484531 0.072004 N\n0.532234 0.811451 0.595315 O\n0.467766 0.188549 0.404685 O\n0.821241 0.529913 0.621601 O\n0.178759 0.470087 0.378399 O\n0.794559 0.855421 0.136919 O\n0.205441 0.144579 0.863081 O\n0.824319 0.065921 0.341224 O\n0.175681 0.934079 0.658776 O\n0.670755 0.663205 0.334408 O\n0.329245 0.336795 0.665592 O\n0.065415 0.846127 0.322433 O\n0.934585 0.153873 0.677567 O\n",
"nsites": 43,
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-S",
"density": 1.8391074789746338,
"density_atomic": 0.10841361027015846,
"volume": 396.62916761878216,
"volume_molar": 5.554782969585907,
"formula_full": "Mn1 H20 C2 S2 N6 O12",
"formula_reduced": "MnH20C2S2(NO2)6",
"formula_anonymous": "AB2C2D6E12F20",
"energy": -260.16341813,
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"updated_at": "2021-11-28T01:34:59.566000Z",
"spacegroup": 2
},
{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
"nsites": 23,
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"elements": [
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"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.7272705414582497,
"density_atomic": 0.06776664773778636,
"volume": 339.3999964259013,
"volume_molar": 8.886585010522934,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -150.23255609,
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},
{
"id": "mp-770860",
"created_at": "2022-09-04T14:40:28.392549Z",
"structure_string": "Li4 Mn2 Fe3 P6 W1 O24\n1.0\n8.582733 0.000000 0.000000\n3.830721 7.742967 0.000000\n3.877333 2.450860 7.390013\nLi Mn Fe P W O\n4 2 3 6 1 24\ndirect\n0.254457 0.649578 0.847964 Li\n0.701852 0.355459 0.155419 Li\n0.355765 0.153565 0.707222 Li\n0.152755 0.701985 0.363703 Li\n0.978636 0.002436 0.990156 Mn\n0.513768 0.501507 0.495683 Mn\n0.651294 0.650277 0.645714 Fe\n0.850618 0.851224 0.849741 Fe\n0.346069 0.343413 0.347920 Fe\n0.949680 0.556944 0.252773 P\n0.554547 0.255743 0.946125 P\n0.253992 0.946344 0.556524 P\n0.752208 0.048271 0.454871 P\n0.444324 0.748601 0.051125 P\n0.056905 0.452734 0.753854 P\n0.145677 0.146588 0.149938 W\n0.528753 0.315368 0.100520 O\n0.320679 0.098468 0.528133 O\n0.099397 0.527565 0.323556 O\n0.948050 0.734015 0.088173 O\n0.002183 0.391618 0.187946 O\n0.761515 0.565659 0.397290 O\n0.736725 0.102100 0.922758 O\n0.546109 0.415948 0.767308 O\n0.827165 0.009977 0.599819 O\n0.399225 0.754554 0.572595 O\n0.902375 0.081355 0.253994 O\n0.602962 0.812664 0.001561 O\n0.389011 0.190437 0.994358 O\n0.103784 0.923204 0.745321 O\n0.601368 0.240776 0.431992 O\n0.188677 0.991140 0.397867 O\n0.431505 0.593153 0.240394 O\n0.248229 0.901882 0.091813 O\n0.244269 0.428017 0.597188 O\n0.042913 0.595295 0.821393 O\n0.082158 0.251582 0.902444 O\n0.891130 0.494135 0.704543 O\n0.691258 0.896054 0.481057 O\n0.448011 0.697367 0.902247 O\n",
"nsites": 40,
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],
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"density": 3.5801610367292462,
"density_atomic": 0.08144825391201974,
"volume": 491.1093618189523,
"volume_molar": 7.393824263568752,
"formula_full": "Li4 Mn2 Fe3 P6 W1 O24",
"formula_reduced": "Li4Mn2Fe3P6WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -312.84991327999995,
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"updated_at": "2021-11-28T01:34:58.079000Z",
"spacegroup": 1
},
{
"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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],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.9783683633964806,
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"formula_full": "Na5 Li1 Co2 P2 C2 O14",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -179.53477652,
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},
{
"id": "mp-766416",
"created_at": "2022-09-04T14:46:11.591772Z",
"structure_string": "K4 U2 H12 C4 S2 O26\n1.0\n5.836841 0.000000 0.000000\n-1.260409 -9.551522 0.000000\n-0.846857 0.016856 -11.915968\nK U H C S O\n4 2 12 4 2 26\ndirect\n0.253224 0.518125 0.643674 K\n0.208144 0.147444 0.433855 K\n0.791856 0.852556 0.566145 K\n0.746776 0.481875 0.356326 K\n0.229653 0.735471 0.100759 U\n0.770347 0.264529 0.899241 U\n0.992367 0.277735 0.189856 H\n0.157493 0.042226 0.729765 H\n0.345186 0.849206 0.705798 H\n0.182180 0.402394 0.221942 H\n0.503700 0.779446 0.795217 H\n0.370469 0.050120 0.655096 H\n0.629531 0.949880 0.344904 H\n0.496300 0.220554 0.204783 H\n0.817820 0.597606 0.778058 H\n0.654814 0.150794 0.294202 H\n0.842507 0.957774 0.270235 H\n0.007633 0.722265 0.810144 H\n0.028754 0.980895 0.940432 C\n0.500226 0.538618 0.943580 C\n0.499774 0.461382 0.056420 C\n0.971246 0.019105 0.059568 C\n0.266511 0.731310 0.403318 S\n0.733489 0.268690 0.596682 S\n0.130889 0.873886 0.931425 O\n0.044695 0.367868 0.938263 O\n0.032987 0.940367 0.138768 O\n0.070680 0.690849 0.473490 O\n0.062710 0.335336 0.253510 O\n0.171490 0.687760 0.281827 O\n0.341269 0.883973 0.403335 O\n0.213331 0.000540 0.663715 O\n0.414398 0.652456 0.939000 O\n0.465046 0.785130 0.714563 O\n0.462032 0.652893 0.434377 O\n0.412396 0.518304 0.136299 O\n0.502545 0.842560 0.137222 O\n0.497455 0.157440 0.862778 O\n0.587604 0.481696 0.863701 O\n0.537968 0.347107 0.565623 O\n0.534954 0.214870 0.285437 O\n0.585602 0.347544 0.061000 O\n0.786669 0.999460 0.336285 O\n0.658731 0.116027 0.596665 O\n0.828510 0.312240 0.718173 O\n0.937290 0.664664 0.746490 O\n0.929320 0.309151 0.526510 O\n0.967013 0.059633 0.861232 O\n0.955305 0.632132 0.061737 O\n0.869111 0.126114 0.068575 O\n",
"nsites": 50,
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"elements": [
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"U",
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],
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"volume": 664.3237385624888,
"volume_molar": 8.001302127665495,
"formula_full": "K4 U2 H12 C4 S2 O26",
"formula_reduced": "K2UH6C2SO13",
"formula_anonymous": "ABC2D2E6F13",
"energy": -340.03246291000005,
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},
{
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"id": "mp-1225321",
"created_at": "2022-09-04T14:40:35.357899Z",
"structure_string": "Na12 Dy1 Y3 H48 C12 O60\n1.0\n11.729032 0.000000 0.000000\n-0.000618 11.749612 0.000000\n-5.862930 -5.874344 10.175773\nNa Dy Y H C O\n12 1 3 48 12 60\ndirect\n0.263501 0.990742 0.362025 Na\n0.763928 0.991002 0.362364 Na\n0.587184 0.371295 0.009265 Na\n0.087302 0.371353 0.009021 Na\n0.396954 0.637915 0.628703 Na\n0.897169 0.637655 0.628606 Na\n0.151769 0.009321 0.637913 Na\n0.651634 0.009228 0.637948 Na\n0.827994 0.628689 0.990747 Na\n0.328178 0.628653 0.990715 Na\n0.018518 0.362145 0.371423 Na\n0.518258 0.362120 0.371330 Na\n0.286748 0.333282 0.666677 Dy\n0.870289 0.666698 0.333337 Y\n0.370284 0.666695 0.333331 Y\n0.786601 0.333297 0.666628 Y\n0.061424 0.861963 0.096403 H\n0.561789 0.862033 0.096634 H\n0.082411 0.234566 0.137927 H\n0.582240 0.234440 0.138013 H\n0.396079 0.903487 0.765535 H\n0.896177 0.903395 0.765434 H\n0.215214 0.138394 0.903521 H\n0.715069 0.138076 0.903604 H\n0.194253 0.765131 0.861586 H\n0.694241 0.765529 0.861974 H\n0.880896 0.096533 0.234856 H\n0.380497 0.096455 0.234433 H\n0.533148 0.001482 0.131770 H\n0.032841 0.001474 0.131751 H\n0.466258 0.130268 0.998493 H\n0.966458 0.130297 0.998463 H\n0.902068 0.868138 0.869666 H\n0.401811 0.868138 0.869676 H\n0.151231 0.998952 0.868282 H\n0.651235 0.998539 0.868259 H\n0.217773 0.869447 0.001075 H\n0.717742 0.869697 0.001481 H\n0.782553 0.131735 0.130578 H\n0.282164 0.131813 0.130307 H\n0.923954 0.285336 0.502267 H\n0.423860 0.285255 0.502705 H\n0.030163 0.216951 0.714682 H\n0.529926 0.217479 0.714764 H\n0.064416 0.497654 0.783053 H\n0.563869 0.497198 0.782538 H\n0.671975 0.714806 0.497813 H\n0.171885 0.714781 0.497782 H\n0.565683 0.783061 0.285270 H\n0.065562 0.782978 0.285107 H\n0.531549 0.502198 0.217018 H\n0.031563 0.502274 0.216902 H\n0.787305 0.324123 0.432871 H\n0.287743 0.324638 0.433671 H\n0.908849 0.108721 0.675846 H\n0.408636 0.109005 0.675320 H\n0.016539 0.567061 0.891212 H\n0.516487 0.566256 0.890965 H\n0.604644 0.675952 0.567098 H\n0.104731 0.675733 0.567115 H\n0.483104 0.891197 0.324070 H\n0.983342 0.891393 0.324282 H\n0.375556 0.432888 0.108680 H\n0.875541 0.432904 0.108856 H\n0.147386 0.680145 0.124064 C\n0.647418 0.680235 0.124231 C\n0.245218 0.443977 0.319778 C\n0.745292 0.443971 0.319892 C\n0.363320 0.875792 0.555982 C\n0.863473 0.875853 0.556060 C\n0.273168 0.319861 0.875464 C\n0.773105 0.319834 0.875935 C\n0.175602 0.555490 0.680123 C\n0.675284 0.556019 0.680130 C\n0.057662 0.124693 0.444561 C\n0.557040 0.124164 0.443967 C\n0.217410 0.598765 0.096658 O\n0.717323 0.598711 0.096791 O\n0.369628 0.498063 0.401311 O\n0.869715 0.497980 0.401284 O\n0.419965 0.903226 0.501951 O\n0.920166 0.903326 0.502094 O\n0.370546 0.401062 0.902520 O\n0.870486 0.401221 0.903238 O\n0.218839 0.501326 0.598904 O\n0.718270 0.501958 0.598722 O\n0.168513 0.097576 0.498651 O\n0.667756 0.096795 0.497991 O\n0.843952 0.308336 0.507580 O\n0.344186 0.308863 0.508387 O\n0.935963 0.199170 0.691522 O\n0.435569 0.199464 0.691020 O\n0.990626 0.492295 0.800757 O\n0.490378 0.491455 0.800536 O\n0.586621 0.691610 0.492334 O\n0.086603 0.691577 0.492412 O\n0.494618 0.800783 0.308400 O\n0.994673 0.800893 0.308478 O\n0.440045 0.507671 0.199152 O\n0.940108 0.507750 0.199224 O\n0.104194 0.957025 0.144193 O\n0.604536 0.957109 0.144369 O\n0.053807 0.187223 0.042882 O\n0.553636 0.187184 0.042979 O\n0.438615 0.855765 0.812846 O\n0.938719 0.855632 0.812703 O\n0.210146 0.043290 0.855779 O\n0.710160 0.043030 0.855860 O\n0.260675 0.812525 0.956646 O\n0.760673 0.812842 0.957008 O\n0.876125 0.144201 0.187473 O\n0.375769 0.144130 0.187080 O\n0.186844 0.757373 0.249308 O\n0.687000 0.757555 0.249494 O\n0.183565 0.491911 0.242446 O\n0.683536 0.491969 0.242657 O\n0.316227 0.750552 0.508010 O\n0.816384 0.750627 0.508096 O\n0.187242 0.242672 0.750300 O\n0.687223 0.242638 0.750736 O\n0.190918 0.507591 0.757383 O\n0.690609 0.508048 0.757352 O\n0.058309 0.249837 0.492499 O\n0.557804 0.249373 0.491983 O\n0.044405 0.686915 0.034548 O\n0.544475 0.686999 0.034683 O\n0.183649 0.347708 0.313042 O\n0.683700 0.347676 0.313129 O\n0.353291 0.965358 0.652318 O\n0.853353 0.965377 0.652378 O\n0.260009 0.313272 0.965211 O\n0.759810 0.313070 0.965543 O\n0.120815 0.651778 0.686643 O\n0.620553 0.652414 0.686912 O\n0.951412 0.034924 0.348190 O\n0.450727 0.034581 0.347574 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Na",
"Dy",
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-Dy-H-Na-O-Y",
"density": 2.1995851656682364,
"density_atomic": 0.09698080876785273,
"volume": 1402.339305352147,
"volume_molar": 6.209621095670037,
"formula_full": "Na12 Dy1 Y3 H48 C12 O60",
"formula_reduced": "Na12DyY3H48(CO5)12",
"formula_anonymous": "AB3C12D12E48F60",
"energy": -852.90696324,
"energy_per_atom": -6.271374729705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.6869632399998,
"band_gap": 4.482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.540000Z",
"spacegroup": 1
}
]
}