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{
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"results": [
{
"id": "mp-707312",
"created_at": "2022-09-04T14:47:00.171624Z",
"structure_string": "Sr4 H24 C8 S8 N8 O12\n1.0\n7.163821 0.000000 0.000000\n0.000000 9.541185 0.000000\n0.000000 8.540375 13.487453\nSr H C S N O\n4 24 8 8 8 12\ndirect\n0.753053 0.657162 0.451493 Sr\n0.746947 0.657162 0.951493 Sr\n0.246947 0.342838 0.548507 Sr\n0.253053 0.342838 0.048507 Sr\n0.990371 0.677952 0.269812 H\n0.509629 0.677952 0.769812 H\n0.009629 0.322048 0.730188 H\n0.490371 0.322048 0.230188 H\n0.816517 0.561455 0.295938 H\n0.683483 0.561455 0.795938 H\n0.183483 0.438545 0.704062 H\n0.316517 0.438545 0.204062 H\n0.786661 0.049828 0.307822 H\n0.713339 0.049828 0.807822 H\n0.213339 0.950172 0.692178 H\n0.286661 0.950172 0.192178 H\n0.819163 0.976664 0.240735 H\n0.680837 0.976664 0.740735 H\n0.180837 0.023336 0.759265 H\n0.319163 0.023336 0.259265 H\n0.935016 0.763611 0.592349 H\n0.564984 0.763611 0.092349 H\n0.064984 0.236389 0.407651 H\n0.435016 0.236389 0.907651 H\n0.736007 0.842843 0.574711 H\n0.763993 0.842843 0.074711 H\n0.263993 0.157157 0.425289 H\n0.236007 0.157157 0.925289 H\n0.396306 0.613318 0.307086 C\n0.103694 0.613318 0.807086 C\n0.603694 0.386682 0.692914 C\n0.896306 0.386682 0.192914 C\n0.237904 0.761412 0.457071 C\n0.262096 0.761412 0.957071 C\n0.762096 0.238588 0.542929 C\n0.737904 0.238588 0.042929 C\n0.293381 0.696373 0.199264 S\n0.206619 0.696373 0.699264 S\n0.706619 0.303627 0.800736 S\n0.793381 0.303627 0.300736 S\n0.399092 0.897193 0.434894 S\n0.100908 0.897193 0.934894 S\n0.600908 0.102807 0.565106 S\n0.899092 0.102807 0.065106 S\n0.467669 0.553685 0.386412 N\n0.032331 0.553685 0.886412 N\n0.532331 0.446315 0.613588 N\n0.967669 0.446315 0.113588 N\n0.122194 0.659997 0.473355 N\n0.377806 0.659997 0.973355 N\n0.877806 0.340003 0.526645 N\n0.622194 0.340003 0.026645 N\n0.864729 0.654975 0.299099 O\n0.635271 0.654975 0.799099 O\n0.135271 0.345025 0.700901 O\n0.364729 0.345025 0.200901 O\n0.814229 0.947225 0.309841 O\n0.685771 0.947225 0.809841 O\n0.185771 0.052775 0.690159 O\n0.314229 0.052775 0.190159 O\n0.816121 0.778218 0.557958 O\n0.683879 0.778218 0.057958 O\n0.183879 0.221782 0.442042 O\n0.316121 0.221782 0.942042 O\n",
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"density": 1.857661706213702,
"density_atomic": 0.06942293768124194,
"volume": 921.88550553505,
"volume_molar": 8.674569185837235,
"formula_full": "Sr4 H24 C8 S8 N8 O12",
"formula_reduced": "SrH6C2S2N2O3",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -386.43756984,
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"energy_uncorrected": -371.28156984,
"band_gap": 4.2044,
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"total_magnetization": 0.0014619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.493000Z",
"spacegroup": 14
},
{
"id": "mp-559027",
"created_at": "2022-09-04T14:40:09.411542Z",
"structure_string": "Sr4 H48 C16 S16 N8 O32\n1.0\n9.039488 0.000000 0.000000\n0.000000 7.868159 0.000000\n0.000000 6.673831 20.266411\nSr H C S N O\n4 48 16 16 8 32\ndirect\n0.214941 0.794893 0.032604 Sr\n0.714941 0.205107 0.467396 Sr\n0.285059 0.794893 0.532604 Sr\n0.785059 0.205107 0.967396 Sr\n0.791123 0.682851 0.606991 H\n0.748655 0.455026 0.109510 H\n0.572310 0.939534 0.282203 H\n0.870589 0.708985 0.362467 H\n0.524644 0.142691 0.168887 H\n0.556552 0.790729 0.365509 H\n0.960550 0.458208 0.203065 H\n0.594760 0.606409 0.231327 H\n0.475356 0.857309 0.831113 H\n0.595408 0.186101 0.692244 H\n0.661243 0.944593 0.821827 H\n0.338757 0.055407 0.178173 H\n0.405240 0.393591 0.768673 H\n0.251345 0.544974 0.890490 H\n0.039450 0.541792 0.796935 H\n0.927690 0.939534 0.782203 H\n0.629411 0.708985 0.862467 H\n0.161243 0.055407 0.678173 H\n0.918394 0.563029 0.570952 H\n0.370589 0.291015 0.137533 H\n0.460550 0.541792 0.296935 H\n0.975356 0.142691 0.668887 H\n0.418394 0.436971 0.929048 H\n0.095408 0.813899 0.807756 H\n0.081606 0.436971 0.429048 H\n0.904592 0.186101 0.192244 H\n0.838757 0.944593 0.321827 H\n0.943448 0.790729 0.865509 H\n0.448277 0.450953 0.229950 H\n0.751345 0.455026 0.609510 H\n0.072310 0.060466 0.217797 H\n0.708877 0.682851 0.106991 H\n0.539450 0.458208 0.703065 H\n0.551723 0.549047 0.770050 H\n0.948277 0.549047 0.270050 H\n0.024644 0.857309 0.331113 H\n0.427690 0.060466 0.717797 H\n0.581606 0.563029 0.070952 H\n0.404592 0.813899 0.307756 H\n0.129411 0.291015 0.637533 H\n0.208877 0.317149 0.393009 H\n0.056552 0.209271 0.134491 H\n0.905240 0.606409 0.731327 H\n0.051723 0.450953 0.729950 H\n0.443448 0.209271 0.634491 H\n0.094760 0.393591 0.268673 H\n0.291123 0.317149 0.893009 H\n0.248655 0.544974 0.390490 H\n0.976364 0.497946 0.761070 C\n0.197825 0.417399 0.418600 C\n0.476364 0.502054 0.738930 C\n0.503124 0.118696 0.676398 C\n0.496876 0.881304 0.323602 C\n0.413987 0.155294 0.146770 C\n0.697825 0.582601 0.081400 C\n0.802175 0.582601 0.581400 C\n0.996876 0.118696 0.176398 C\n0.302175 0.417399 0.918600 C\n0.913987 0.844706 0.353230 C\n0.086013 0.155294 0.646770 C\n0.523636 0.497946 0.261070 C\n0.003124 0.881304 0.823602 C\n0.586013 0.844706 0.853230 C\n0.023636 0.502054 0.238930 C\n0.357571 0.679182 0.695678 S\n0.291626 0.337343 0.495360 S\n0.081681 0.056795 0.848820 S\n0.642429 0.320818 0.304322 S\n0.918319 0.943205 0.151180 S\n0.708374 0.662657 0.504640 S\n0.418319 0.056795 0.348820 S\n0.791626 0.662657 0.004640 S\n0.567348 0.887678 0.929680 S\n0.142429 0.679182 0.195678 S\n0.932652 0.887678 0.429680 S\n0.581681 0.943205 0.651180 S\n0.208374 0.337343 0.995360 S\n0.067348 0.112322 0.570320 S\n0.857571 0.320818 0.804322 S\n0.432652 0.112322 0.070320 S\n0.948428 0.176873 0.862046 N\n0.051572 0.823127 0.137954 N\n0.551572 0.176873 0.362046 N\n0.726156 0.856785 0.966120 N\n0.773844 0.856785 0.466120 N\n0.448428 0.823127 0.637954 N\n0.226156 0.143215 0.533880 N\n0.273844 0.143215 0.033880 N\n0.959166 0.078962 0.415891 O\n0.246648 0.605281 0.157939 O\n0.459166 0.921038 0.084109 O\n0.793425 0.246604 0.755734 O\n0.540834 0.078962 0.915891 O\n0.351322 0.972029 0.413652 O\n0.047995 0.766046 0.466666 O\n0.681718 0.843032 0.703049 O\n0.148678 0.972029 0.913652 O\n0.946011 0.690661 0.018338 O\n0.746648 0.394719 0.342061 O\n0.753352 0.394719 0.842061 O\n0.234843 0.466206 0.031125 O\n0.446011 0.309339 0.481662 O\n0.765157 0.533794 0.968875 O\n0.053989 0.309339 0.981662 O\n0.040834 0.921038 0.584109 O\n0.553989 0.690661 0.518338 O\n0.734843 0.533794 0.468875 O\n0.648678 0.027971 0.586348 O\n0.851322 0.027971 0.086348 O\n0.265157 0.466206 0.531125 O\n0.952005 0.233954 0.533334 O\n0.452005 0.766046 0.966666 O\n0.206575 0.753396 0.244266 O\n0.181718 0.156968 0.796951 O\n0.318282 0.156968 0.296951 O\n0.253352 0.605281 0.657939 O\n0.818282 0.843032 0.203049 O\n0.547995 0.233954 0.033334 O\n0.706575 0.246604 0.255734 O\n0.293425 0.753396 0.744266 O\n",
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"elements": [
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],
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"density": 1.9907918333472083,
"density_atomic": 0.08602563344027074,
"volume": 1441.4308275462522,
"volume_molar": 7.000402692973239,
"formula_full": "Sr4 H48 C16 S16 N8 O32",
"formula_reduced": "SrH12C4S4(NO4)2",
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"energy": -716.6749182599999,
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"updated_at": "2021-11-28T01:34:52.021000Z",
"spacegroup": 14
},
{
"id": "mp-1173187",
"created_at": "2022-09-04T14:46:33.251358Z",
"structure_string": "Sr1 Ho31 Al2 Si14 N13 O59\n1.0\n9.382021 0.000000 0.000000\n-0.340489 9.961844 0.000000\n-1.473380 -2.711010 18.125655\nSr Ho Al Si N O\n1 31 2 14 13 59\ndirect\n0.150918 0.895742 0.029578 Sr\n0.274924 0.552587 0.740371 Ho\n0.976035 0.645170 0.849843 Ho\n0.363528 0.659623 0.936393 Ho\n0.188028 0.277379 0.503803 Ho\n0.532123 0.378093 0.547709 Ho\n0.091811 0.269598 0.702037 Ho\n0.453573 0.346814 0.827083 Ho\n0.048972 0.340439 0.899689 Ho\n0.315222 0.003371 0.246122 Ho\n0.021141 0.160167 0.346651 Ho\n0.427378 0.017560 0.460165 Ho\n0.809780 0.070244 0.590131 Ho\n0.417848 0.059801 0.645594 Ho\n0.805919 0.095733 0.791631 Ho\n0.570590 0.017153 0.111560 Ho\n0.475984 0.061086 0.926418 Ho\n0.914652 0.890987 0.177892 Ho\n0.599635 0.819811 0.301207 Ho\n0.101522 0.835167 0.347637 Ho\n0.603551 0.779995 0.565004 Ho\n0.950450 0.799418 0.668569 Ho\n0.555985 0.818354 0.756851 Ho\n0.044607 0.552608 0.067902 Ho\n0.431702 0.662407 0.121789 Ho\n0.847104 0.576751 0.250309 Ho\n0.443359 0.605705 0.414115 Ho\n0.915242 0.652112 0.489689 Ho\n0.679125 0.402449 0.048239 Ho\n0.167816 0.335536 0.200706 Ho\n0.527938 0.383878 0.245382 Ho\n0.863388 0.145197 0.003225 Ho\n0.876421 0.346962 0.547207 Al\n0.248351 0.623575 0.262938 Al\n0.216553 0.855467 0.828580 Si\n0.734710 0.713666 0.028108 Si\n0.286054 0.616654 0.587985 Si\n0.732591 0.369375 0.733870 Si\n0.268986 0.347789 0.356769 Si\n0.294645 0.186284 0.075504 Si\n0.665512 0.141358 0.316863 Si\n0.209858 0.067166 0.788790 Si\n0.770352 0.864802 0.897240 Si\n0.183589 0.810483 0.502105 Si\n0.745093 0.557598 0.669007 Si\n0.771728 0.421723 0.411057 Si\n0.330254 0.375698 0.983754 Si\n0.830705 0.204214 0.184858 Si\n0.815118 0.752121 0.951996 N\n0.619388 0.424552 0.666887 N\n0.925575 0.377475 0.455822 N\n0.668455 0.159747 0.224372 N\n0.692089 0.009086 0.903980 N\n0.371240 0.698946 0.671582 N\n0.395289 0.850624 0.853109 N\n0.714056 0.719849 0.668882 N\n0.136334 0.697495 0.558924 N\n0.400357 0.291251 0.144028 N\n0.326730 0.480891 0.307853 N\n0.807869 0.373980 0.163043 N\n0.204028 0.272522 0.014522 N\n0.377046 0.057923 0.033173 O\n0.138647 0.810744 0.900923 O\n0.117864 0.739405 0.762874 O\n0.818928 0.526703 0.754258 O\n0.242430 0.459389 0.597438 O\n0.053086 0.563396 0.948900 O\n0.438680 0.565535 0.827580 O\n0.082447 0.460600 0.788944 O\n0.423514 0.611336 0.534076 O\n0.868286 0.514374 0.605143 O\n0.374502 0.373662 0.436911 O\n0.320217 0.332007 0.724663 O\n0.007387 0.229581 0.576563 O\n0.389894 0.198991 0.547123 O\n0.686341 0.314827 0.808879 O\n0.320750 0.528663 0.028985 O\n0.839003 0.251403 0.700989 O\n0.277594 0.407230 0.900488 O\n0.312172 0.223590 0.287303 O\n0.658311 0.308788 0.355515 O\n0.198342 0.116333 0.134895 O\n0.200676 0.080698 0.417032 O\n0.522459 0.050608 0.336715 O\n0.084060 0.980573 0.267696 O\n0.713777 0.247986 0.538905 O\n0.083634 0.178591 0.800167 O\n0.584196 0.995103 0.562379 O\n0.217696 0.055091 0.698074 O\n0.488854 0.315424 0.965096 O\n0.934068 0.145508 0.898690 O\n0.721467 0.857409 0.086434 O\n0.591408 0.026378 0.731763 O\n0.486153 0.884537 0.192412 O\n0.358242 0.140616 0.835347 O\n0.058113 0.774975 0.117684 O\n0.368289 0.794053 0.043480 O\n0.805096 0.076930 0.353568 O\n0.288005 0.939940 0.538927 O\n0.822418 0.797142 0.263699 O\n0.317478 0.796846 0.291964 O\n0.903117 0.999881 0.689889 O\n0.431012 0.826676 0.650675 O\n0.834735 0.826801 0.557243 O\n0.819956 0.821987 0.814122 O\n0.816059 0.610987 0.080061 O\n0.069600 0.637503 0.286502 O\n0.580346 0.623762 0.008053 O\n0.240477 0.555103 0.168160 O\n0.563529 0.799207 0.421303 O\n0.025619 0.834698 0.457274 O\n0.585918 0.605291 0.249088 O\n0.263770 0.743127 0.428835 O\n0.666784 0.510566 0.470655 O\n0.959424 0.435121 0.163347 O\n0.498967 0.400618 0.126363 O\n0.885920 0.358428 0.002971 O\n0.818680 0.545103 0.364558 O\n0.974298 0.244363 0.248022 O\n0.658487 0.165601 0.044298 O\n",
"nsites": 120,
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"elements": [
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"N",
"O"
],
"chemical_system": "Al-Ho-N-O-Si-Sr",
"density": 6.639622598953709,
"density_atomic": 0.07083557104993282,
"volume": 1694.0641293822646,
"volume_molar": 8.501577203005708,
"formula_full": "Sr1 Ho31 Al2 Si14 N13 O59",
"formula_reduced": "SrHo31Al2Si14N13O59",
"formula_anonymous": "AB2C13D14E31F59",
"energy": -993.92292737,
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"updated_at": "2021-11-28T01:37:33.038000Z",
"spacegroup": 1
},
{
"id": "mp-1218309",
"created_at": "2022-09-04T14:45:24.038358Z",
"structure_string": "Sr1 La2 Ce1 Mn2 Cr2 O12\n1.0\n5.520432 0.000000 0.000000\n-2.694993 4.833891 0.000000\n-2.556198 -1.555103 9.165077\nSr La Ce Mn Cr O\n1 2 1 2 2 12\ndirect\n0.742536 0.870159 0.621060 Sr\n0.753963 0.377518 0.129138 La\n0.256500 0.129600 0.380032 La\n0.242370 0.620731 0.870788 Ce\n0.502399 0.254468 0.753714 Mn\n0.997169 0.498332 0.500237 Mn\n0.492741 0.744315 0.246249 Cr\n0.001356 0.998189 0.999047 Cr\n0.170004 0.791340 0.117364 O\n0.187902 0.330103 0.628175 O\n0.737865 0.146948 0.333462 O\n0.748909 0.655944 0.843304 O\n0.307593 0.655788 0.404264 O\n0.334034 0.161174 0.914929 O\n0.247460 0.327429 0.163292 O\n0.262159 0.850684 0.677456 O\n0.650098 0.828896 0.072515 O\n0.678192 0.335980 0.593187 O\n0.822747 0.693013 0.368349 O\n0.864003 0.229388 0.883438 O\n",
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"elements": [
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],
"chemical_system": "Ce-Cr-La-Mn-O-Sr",
"density": 6.188079893633139,
"density_atomic": 0.08177564151253472,
"volume": 244.57160628858367,
"volume_molar": 7.364223194845761,
"formula_full": "Sr1 La2 Ce1 Mn2 Cr2 O12",
"formula_reduced": "SrLa2CeMn2Cr2O12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -173.94447044999998,
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"spacegroup": 1
},
{
"id": "mp-1173247",
"created_at": "2022-09-04T14:45:27.241953Z",
"structure_string": "Sr3 La1 Cu2 Hg1 Bi1 O10\n1.0\n3.828077 -0.030114 0.045446\n0.004081 5.436794 5.509323\n-0.141357 -3.514433 8.923439\nSr La Cu Hg Bi O\n3 1 2 1 1 10\ndirect\n0.496679 0.104224 0.297690 Sr\n0.498165 0.601322 0.293629 Sr\n0.497412 0.898402 0.698274 Sr\n0.499857 0.401598 0.698369 La\n0.997909 0.245529 0.507951 Cu\n0.997576 0.754579 0.493569 Cu\n0.995328 0.497430 0.003692 Hg\n0.957666 0.996547 0.999840 Bi\n0.003566 0.393950 0.235600 O\n0.996813 0.493273 0.516147 O\n0.000966 0.875437 0.245696 O\n0.996396 0.003194 0.494046 O\n0.533828 0.193459 0.988883 O\n0.498025 0.251585 0.510144 O\n0.497580 0.743312 0.501535 O\n0.524344 0.818676 0.994885 O\n0.003119 0.132968 0.749083 O\n0.004769 0.594516 0.770966 O\n",
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