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{
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"results": [
{
"id": "mp-1220416",
"created_at": "2022-09-04T14:40:24.608724Z",
"structure_string": "Nb2 Fe2 O8\n1.0\n-4.732602 -0.000001 0.000014\n0.000015 -0.000001 -5.045943\n-0.000001 -5.717672 -0.000001\nNb Fe O\n2 2 8\ndirect\n0.500001 0.750001 0.313500 Nb\n0.000000 0.750001 0.813505 Nb\n0.499998 0.249995 0.666755 Fe\n0.999997 0.250001 0.166748 Fe\n0.724445 0.428577 0.391943 O\n0.275556 0.071424 0.391942 O\n0.224460 0.071426 0.891930 O\n0.775541 0.428575 0.891932 O\n0.772318 0.918794 0.117936 O\n0.227683 0.581207 0.117935 O\n0.272326 0.581194 0.617937 O\n0.727675 0.918807 0.617938 O\n",
"nsites": 12,
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"elements": [
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O",
"density": 5.174698112184705,
"density_atomic": 0.08788599719590219,
"volume": 136.5405227553078,
"volume_molar": 6.852218728970388,
"formula_full": "Nb2 Fe2 O8",
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"formula_anonymous": "ABC4",
"energy": -106.37197205,
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"updated_at": "2021-11-28T01:34:56.593000Z",
"spacegroup": 30
},
{
"id": "mp-1233796",
"created_at": "2022-09-04T14:40:25.129793Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
"nsites": 45,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.287060785964643,
"density_atomic": 0.03205866944611969,
"volume": 1403.6764712157044,
"volume_molar": 18.78474953591347,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.94638341,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.006000Z",
"spacegroup": 1
},
{
"id": "mp-1199579",
"created_at": "2022-09-04T14:40:25.650435Z",
"structure_string": "Bi4 H56 C16 S32 N20 O4\n1.0\n13.858593 0.000000 0.000000\n0.000000 8.538393 0.000000\n0.000000 1.725897 16.976645\nBi H C S N O\n4 56 16 32 20 4\ndirect\n0.741650 0.684789 0.353152 Bi\n0.241650 0.315211 0.146848 Bi\n0.258350 0.315211 0.646848 Bi\n0.758350 0.684789 0.853152 Bi\n0.453658 0.045403 0.424415 H\n0.953658 0.954597 0.075585 H\n0.546342 0.954597 0.575585 H\n0.046342 0.045403 0.924415 H\n0.436005 0.036562 0.322652 H\n0.936005 0.963438 0.177348 H\n0.563995 0.963438 0.677348 H\n0.063995 0.036562 0.822652 H\n0.961537 0.147020 0.441515 H\n0.461537 0.852980 0.058485 H\n0.038463 0.852980 0.558485 H\n0.538463 0.147020 0.941515 H\n0.906316 0.239090 0.356436 H\n0.406316 0.760910 0.143564 H\n0.093684 0.760910 0.643564 H\n0.593684 0.239090 0.856436 H\n0.960714 0.441448 0.147203 H\n0.460714 0.558552 0.352797 H\n0.039286 0.558552 0.852797 H\n0.539286 0.441448 0.647203 H\n0.857741 0.493562 0.088850 H\n0.357741 0.506438 0.411150 H\n0.142259 0.506438 0.911150 H\n0.642259 0.493562 0.588850 H\n0.725894 0.136459 0.526684 H\n0.225894 0.863541 0.973316 H\n0.274106 0.863541 0.473316 H\n0.774106 0.136459 0.026684 H\n0.647678 0.108488 0.449933 H\n0.147678 0.891512 0.050067 H\n0.352322 0.891512 0.550067 H\n0.852322 0.108488 0.949933 H\n0.651528 0.328812 0.142477 H\n0.151528 0.671188 0.357523 H\n0.348472 0.671188 0.857523 H\n0.848472 0.328812 0.642477 H\n0.639534 0.130693 0.152803 H\n0.139534 0.869307 0.347197 H\n0.360466 0.869307 0.847197 H\n0.860466 0.130693 0.652803 H\n0.662294 0.231417 0.233079 H\n0.162294 0.768583 0.266921 H\n0.337706 0.768583 0.766921 H\n0.837706 0.231417 0.733079 H\n0.553708 0.251404 0.189554 H\n0.053708 0.748596 0.310446 H\n0.446292 0.748596 0.810446 H\n0.946292 0.251404 0.689554 H\n0.723315 0.903188 0.126035 H\n0.223315 0.096812 0.373965 H\n0.276685 0.096812 0.873965 H\n0.776685 0.903188 0.626035 H\n0.656381 0.947386 0.053515 H\n0.156381 0.052614 0.446485 H\n0.343619 0.052614 0.946485 H\n0.843619 0.947386 0.553515 H\n0.540268 0.888289 0.371888 C\n0.040268 0.111711 0.128112 C\n0.459732 0.111711 0.628112 C\n0.959732 0.888289 0.871888 C\n0.880730 0.001632 0.378709 C\n0.380730 0.998368 0.121291 C\n0.119270 0.998368 0.621291 C\n0.619270 0.001632 0.878709 C\n0.852637 0.551848 0.202048 C\n0.352637 0.448152 0.297952 C\n0.147363 0.448152 0.797952 C\n0.647363 0.551848 0.702048 C\n0.703660 0.331345 0.446209 C\n0.203660 0.668655 0.053791 C\n0.296340 0.668655 0.553791 C\n0.796340 0.331345 0.946209 C\n0.599054 0.818827 0.457013 S\n0.099054 0.181173 0.042987 S\n0.400946 0.181173 0.542987 S\n0.900946 0.818827 0.957013 S\n0.567455 0.818151 0.283914 S\n0.067455 0.181849 0.216086 S\n0.432545 0.181849 0.716086 S\n0.932545 0.818151 0.783914 S\n0.901204 0.836795 0.443658 S\n0.401204 0.163205 0.056342 S\n0.098796 0.163205 0.556342 S\n0.598796 0.836795 0.943658 S\n0.812135 0.993243 0.295396 S\n0.312135 0.006757 0.204604 S\n0.187865 0.006757 0.704604 S\n0.687865 0.993243 0.795396 S\n0.910564 0.543623 0.291488 S\n0.410564 0.456377 0.208512 S\n0.089436 0.456377 0.708512 S\n0.589436 0.543623 0.791488 S\n0.739268 0.633862 0.189582 S\n0.239268 0.366138 0.310418 S\n0.260732 0.366138 0.810418 S\n0.760732 0.633862 0.689582 S\n0.647149 0.392308 0.358557 S\n0.147149 0.607692 0.141443 S\n0.352851 0.607692 0.641443 S\n0.852851 0.392308 0.858557 S\n0.777319 0.454467 0.492723 S\n0.277319 0.545533 0.007277 S\n0.222681 0.545533 0.507277 S\n0.722681 0.454467 0.992723 S\n0.472309 0.999393 0.373351 N\n0.972309 0.000607 0.126649 N\n0.527691 0.000607 0.626649 N\n0.027691 0.999393 0.873351 N\n0.918584 0.139442 0.393588 N\n0.418584 0.860558 0.106412 N\n0.081416 0.860558 0.606412 N\n0.581416 0.139442 0.893588 N\n0.894016 0.491717 0.141322 N\n0.394016 0.508283 0.358678 N\n0.105984 0.508283 0.858678 N\n0.605984 0.491717 0.641322 N\n0.688213 0.184537 0.478536 N\n0.188213 0.815463 0.021464 N\n0.311787 0.815463 0.521464 N\n0.811787 0.184537 0.978536 N\n0.626295 0.234731 0.179744 N\n0.126295 0.765269 0.320256 N\n0.373705 0.765269 0.820256 N\n0.873705 0.234731 0.679744 N\n0.692805 0.994233 0.095575 O\n0.192805 0.005767 0.404425 O\n0.307195 0.005767 0.904425 O\n0.807195 0.994233 0.595575 O\n",
"nsites": 132,
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"elements": [
"Bi",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Bi-C-H-N-O-S",
"density": 2.0291261518837347,
"density_atomic": 0.06570929128493021,
"volume": 2008.8483290379502,
"volume_molar": 9.16482379011919,
"formula_full": "Bi4 H56 C16 S32 N20 O4",
"formula_reduced": "BiH14C4S8N5O",
"formula_anonymous": "ABC4D5E8F14",
"energy": -731.23341664,
"energy_per_atom": -5.539647095757576,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.441000Z",
"spacegroup": 14
},
{
"id": "mp-17975",
"created_at": "2022-09-04T14:40:25.119619Z",
"structure_string": "K4 Sr4 P4 O16\n1.0\n5.632480 0.000000 0.000000\n0.000000 7.447831 0.000000\n0.000000 0.000000 9.763074\nK Sr P O\n4 4 4 16\ndirect\n0.250000 0.658634 0.082438 K\n0.750000 0.841366 0.582438 K\n0.750000 0.341366 0.917562 K\n0.250000 0.158634 0.417562 K\n0.750000 0.499429 0.303828 Sr\n0.750000 0.999429 0.196172 Sr\n0.250000 0.000571 0.803828 Sr\n0.250000 0.500571 0.696172 Sr\n0.250000 0.226186 0.083820 P\n0.750000 0.773814 0.916180 P\n0.250000 0.726186 0.416180 P\n0.750000 0.273814 0.583820 P\n0.250000 0.518173 0.426779 O\n0.750000 0.481827 0.573221 O\n0.250000 0.018173 0.073221 O\n0.750000 0.981827 0.926779 O\n0.522547 0.711797 0.838024 O\n0.022547 0.288203 0.161976 O\n0.977453 0.211797 0.661976 O\n0.477453 0.788203 0.338024 O\n0.477453 0.288203 0.161976 O\n0.977453 0.711797 0.838024 O\n0.022547 0.788203 0.338024 O\n0.522547 0.211797 0.661976 O\n0.750000 0.191949 0.435963 O\n0.250000 0.808051 0.564037 O\n0.750000 0.691949 0.064037 O\n0.250000 0.308051 0.935963 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 409.55860287221856,
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"formula_full": "K4 Sr4 P4 O16",
"formula_reduced": "KSrPO4",
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"energy": -197.75857752,
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"spacegroup": 62
},
{
"id": "mp-1261487",
"created_at": "2022-09-04T14:40:29.831289Z",
"structure_string": "Rb9 Na2 Al11 Si13 O48\n1.0\n12.615813 0.087382 -0.018519\n0.092711 12.232782 -0.072139\n-0.015082 -0.070541 12.222972\nRb Na Al Si O\n9 2 11 13 48\ndirect\n0.017115 0.541381 0.496042 Rb\n0.253460 0.733477 0.248239 Rb\n0.541922 0.483379 0.984409 Rb\n0.574358 0.005902 0.489280 Rb\n0.735984 0.236331 0.246924 Rb\n0.731337 0.252310 0.742032 Rb\n0.687325 0.661425 0.209096 Rb\n0.494085 0.759418 0.753748 Rb\n0.110698 0.091209 0.893270 Rb\n0.832280 0.865235 0.145420 Na\n0.801245 0.809375 0.825771 Na\n0.999779 0.626884 0.185616 Al\n0.370744 0.804067 0.997288 Al\n0.617178 0.992207 0.188079 Al\n0.603918 0.194538 0.001088 Al\n0.610759 0.012468 0.802922 Al\n0.621895 0.812273 0.989391 Al\n0.829930 0.992967 0.366686 Al\n0.820710 0.994481 0.635538 Al\n0.814769 0.367449 0.007977 Al\n0.833582 0.635546 0.997592 Al\n0.002154 0.815923 0.636150 Al\n0.995599 0.369435 0.190365 Si\n0.999906 0.185007 0.626422 Si\n0.008147 0.815285 0.371684 Si\n0.187202 0.001764 0.380405 Si\n0.182989 0.002000 0.628678 Si\n0.174435 0.362164 0.006324 Si\n0.188833 0.608898 0.995718 Si\n0.372182 0.992883 0.192646 Si\n0.364317 0.179776 0.012137 Si\n0.365754 0.996674 0.815847 Si\n0.006696 0.185000 0.375223 Si\n0.995091 0.366281 0.820691 Si\n0.016464 0.621188 0.810592 Si\n0.013763 0.293224 0.299319 O\n0.003273 0.235097 0.501947 O\n0.007725 0.290670 0.709801 O\n0.037946 0.703351 0.303176 O\n0.985964 0.779075 0.496300 O\n0.000622 0.490826 0.774978 O\n0.023261 0.686034 0.696590 O\n0.115929 0.111679 0.359370 O\n0.105932 0.359786 0.118342 O\n0.107782 0.112075 0.647090 O\n0.111716 0.623781 0.100346 O\n0.098154 0.337654 0.899416 O\n0.118068 0.890468 0.365850 O\n0.128893 0.628869 0.878420 O\n0.119321 0.892063 0.646551 O\n0.237144 0.006527 0.505395 O\n0.234663 0.479044 0.993471 O\n0.283867 0.992479 0.293597 O\n0.258234 0.260396 0.007558 O\n0.272972 0.017227 0.722966 O\n0.288090 0.689278 0.009148 O\n0.350886 0.105174 0.122055 O\n0.349755 0.099598 0.903396 O\n0.348359 0.885871 0.116130 O\n0.342478 0.882565 0.878472 O\n0.487747 0.986847 0.250794 O\n0.469628 0.252576 0.011098 O\n0.477227 0.992220 0.750457 O\n0.497690 0.746196 0.984254 O\n0.622178 0.109197 0.110981 O\n0.613440 0.135601 0.872566 O\n0.648497 0.868544 0.119736 O\n0.638539 0.891253 0.872135 O\n0.714085 0.004772 0.290562 O\n0.695330 0.021725 0.690838 O\n0.691137 0.305703 0.010142 O\n0.720965 0.712921 0.971189 O\n0.794936 0.971084 0.498910 O\n0.788063 0.505481 0.020364 O\n0.902652 0.115958 0.347368 O\n0.896985 0.323134 0.119260 O\n0.886732 0.338068 0.883351 O\n0.911560 0.883116 0.313497 O\n0.894289 0.119622 0.652864 O\n0.889680 0.686438 0.122006 O\n0.917627 0.662429 0.884944 O\n0.895000 0.886853 0.694712 O\n0.978374 0.493652 0.236798 O\n",
"nsites": 83,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.9765139413498167,
"density_atomic": 0.044004704958000615,
"volume": 1886.1619474376125,
"volume_molar": 13.685220173042199,
"formula_full": "Rb9 Na2 Al11 Si13 O48",
"formula_reduced": "Rb9Na2Al11Si13O48",
"formula_anonymous": "A2B9C11D13E48",
"energy": -616.32412683,
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"updated_at": "2021-11-28T01:35:06.228000Z",
"spacegroup": 1
},
{
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{
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{
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{
"id": "mp-652068",
"created_at": "2022-09-04T14:39:47.217937Z",
"structure_string": "K16 S32 N16 O64 F32\n1.0\n12.177711 0.000000 0.000000\n0.000000 14.267658 0.000000\n0.000000 0.000000 14.619302\nK S N O F\n16 32 16 64 32\ndirect\n0.004256 0.340242 0.552934 K\n0.128111 0.891302 0.220403 K\n0.628111 0.108698 0.279597 K\n0.871889 0.608698 0.720403 K\n0.495744 0.340242 0.052934 K\n0.004256 0.840242 0.947066 K\n0.628111 0.608698 0.220403 K\n0.128111 0.391302 0.279597 K\n0.504256 0.159758 0.552934 K\n0.495744 0.840242 0.447066 K\n0.504256 0.659758 0.947066 K\n0.371889 0.891302 0.720403 K\n0.995744 0.659758 0.447066 K\n0.371889 0.391302 0.779597 K\n0.995744 0.159758 0.052934 K\n0.871889 0.108698 0.779597 K\n0.298825 0.638360 0.326842 S\n0.798825 0.361640 0.173158 S\n0.350532 0.051674 0.340544 S\n0.850532 0.448326 0.340544 S\n0.681583 0.625230 0.529871 S\n0.318417 0.374770 0.470129 S\n0.318417 0.874770 0.029871 S\n0.025224 0.333470 0.835224 S\n0.798825 0.861640 0.326842 S\n0.181583 0.874770 0.529871 S\n0.649468 0.448326 0.840544 S\n0.201175 0.138360 0.673158 S\n0.974776 0.166530 0.335224 S\n0.181583 0.374770 0.970129 S\n0.149468 0.551674 0.659456 S\n0.850532 0.948326 0.159456 S\n0.474776 0.833470 0.164776 S\n0.149468 0.051674 0.840544 S\n0.649468 0.948326 0.659456 S\n0.701175 0.861640 0.826842 S\n0.201175 0.638360 0.826842 S\n0.818417 0.625230 0.029871 S\n0.298825 0.138360 0.173158 S\n0.525224 0.666530 0.664776 S\n0.681583 0.125230 0.970129 S\n0.025224 0.833470 0.664776 S\n0.474776 0.333470 0.335224 S\n0.350532 0.551674 0.159456 S\n0.974776 0.666530 0.164776 S\n0.525224 0.166530 0.835224 S\n0.701175 0.361640 0.673158 S\n0.818417 0.125230 0.470129 S\n0.616027 0.894275 0.750080 N\n0.645527 0.639229 0.633469 N\n0.854473 0.139229 0.366531 N\n0.616027 0.394275 0.749920 N\n0.116027 0.105725 0.749920 N\n0.383973 0.605725 0.250080 N\n0.883973 0.894275 0.250080 N\n0.883973 0.394275 0.249920 N\n0.383973 0.105725 0.249920 N\n0.645527 0.139229 0.866531 N\n0.145527 0.860771 0.633469 N\n0.145527 0.360771 0.866531 N\n0.354473 0.860771 0.133469 N\n0.854473 0.639229 0.133469 N\n0.116027 0.605725 0.750080 N\n0.354473 0.360771 0.366531 N\n0.727623 0.022997 0.667939 O\n0.549490 0.966704 0.609104 O\n0.299078 0.886407 0.529812 O\n0.022755 0.327091 0.737469 O\n0.867351 0.185952 0.537114 O\n0.791611 0.424222 0.655474 O\n0.272377 0.977003 0.332061 O\n0.299078 0.386407 0.970188 O\n0.632649 0.685952 0.462886 O\n0.291611 0.575778 0.844526 O\n0.799078 0.613593 0.529812 O\n0.200922 0.886407 0.029812 O\n0.450510 0.533296 0.109104 O\n0.522755 0.672909 0.762531 O\n0.791611 0.924222 0.844526 O\n0.527926 0.260198 0.386626 O\n0.799078 0.113593 0.970188 O\n0.141571 0.678195 0.901279 O\n0.358429 0.178195 0.098721 O\n0.132649 0.814048 0.462886 O\n0.641571 0.321805 0.598721 O\n0.022755 0.827091 0.762531 O\n0.227623 0.977003 0.832061 O\n0.549490 0.466704 0.890896 O\n0.049490 0.033296 0.890896 O\n0.772377 0.022997 0.167939 O\n0.272377 0.477003 0.167939 O\n0.708389 0.924222 0.344526 O\n0.358429 0.678195 0.401279 O\n0.477245 0.827091 0.262531 O\n0.708389 0.424222 0.155474 O\n0.950510 0.966704 0.109104 O\n0.141571 0.178195 0.598721 O\n0.367351 0.814048 0.962886 O\n0.972074 0.760198 0.613374 O\n0.977245 0.672909 0.262531 O\n0.641571 0.821805 0.901279 O\n0.977245 0.172909 0.237469 O\n0.772377 0.522997 0.332061 O\n0.027926 0.239802 0.386626 O\n0.858429 0.321805 0.098721 O\n0.027926 0.739802 0.113374 O\n0.522755 0.172909 0.737469 O\n0.858429 0.821805 0.401279 O\n0.477245 0.327091 0.237469 O\n0.867351 0.685952 0.962886 O\n0.450510 0.033296 0.390896 O\n0.367351 0.314048 0.537114 O\n0.972074 0.260198 0.886626 O\n0.200922 0.386407 0.470188 O\n0.632649 0.185952 0.037114 O\n0.472074 0.239802 0.886626 O\n0.727623 0.522997 0.832061 O\n0.472074 0.739802 0.613374 O\n0.700922 0.113593 0.470188 O\n0.700922 0.613593 0.029812 O\n0.208389 0.575778 0.344526 O\n0.227623 0.477003 0.667939 O\n0.049490 0.533296 0.609104 O\n0.950510 0.466704 0.390896 O\n0.132649 0.314048 0.037114 O\n0.208389 0.075778 0.155474 O\n0.527926 0.760198 0.113374 O\n0.291611 0.075778 0.655474 O\n0.738954 0.272031 0.222487 F\n0.761046 0.272031 0.722487 F\n0.366345 0.476643 0.493729 F\n0.454361 0.073466 0.857994 F\n0.866345 0.523357 0.006271 F\n0.045639 0.573466 0.142006 F\n0.954361 0.426534 0.857994 F\n0.954361 0.926534 0.642006 F\n0.366345 0.976643 0.006271 F\n0.633655 0.523357 0.506271 F\n0.238954 0.227969 0.222487 F\n0.289156 0.130368 0.401372 F\n0.261046 0.227969 0.722487 F\n0.761046 0.772031 0.777513 F\n0.545639 0.926534 0.142006 F\n0.454361 0.573466 0.642006 F\n0.738954 0.772031 0.277513 F\n0.789156 0.369632 0.401372 F\n0.710844 0.869632 0.598628 F\n0.210844 0.630368 0.598628 F\n0.866345 0.023357 0.493729 F\n0.238954 0.727969 0.277513 F\n0.710844 0.369632 0.901372 F\n0.045639 0.073466 0.357994 F\n0.289156 0.630368 0.098628 F\n0.261046 0.727969 0.777513 F\n0.133655 0.476643 0.993729 F\n0.210844 0.130368 0.901372 F\n0.789156 0.869632 0.098628 F\n0.545639 0.426534 0.357994 F\n0.133655 0.976643 0.506271 F\n0.633655 0.023357 0.993729 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-S",
"density": 2.2930994836325214,
"density_atomic": 0.0629904906401762,
"volume": 2540.065942873444,
"volume_molar": 9.56039665479125,
"formula_full": "K16 S32 N16 O64 F32",
"formula_reduced": "KS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -944.37389105,
"energy_per_atom": -5.9023368190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.84589105,
"band_gap": 5.4398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-1203024",
"created_at": "2022-09-04T14:39:59.796261Z",
"structure_string": "Sb4 Ir2 C6 O6 F26\n1.0\n-8.661461 0.000000 0.000000\n-0.239179 -8.930832 0.000000\n2.433779 3.784051 9.942800\nSb Ir C O F\n4 2 6 6 26\ndirect\n0.321399 0.248308 0.639243 Sb\n0.678601 0.751692 0.360757 Sb\n0.680330 0.794434 0.838756 Sb\n0.319670 0.205566 0.161244 Sb\n0.218656 0.697829 0.703506 Ir\n0.781344 0.302171 0.296494 Ir\n0.117481 0.891724 0.751459 C\n0.882519 0.108276 0.248541 C\n0.198583 0.701406 0.518180 C\n0.801417 0.298594 0.481820 C\n0.233796 0.685322 0.884521 C\n0.766204 0.314678 0.115479 C\n0.052960 0.008000 0.778982 O\n0.947040 0.992000 0.221018 O\n0.190057 0.705886 0.414167 O\n0.809943 0.294114 0.585833 O\n0.237906 0.674129 0.985594 O\n0.762094 0.325871 0.014406 O\n0.019271 0.569938 0.645230 F\n0.980729 0.430062 0.354770 F\n0.333229 0.483669 0.644733 F\n0.666771 0.516331 0.355267 F\n0.136303 0.213102 0.497218 F\n0.863697 0.786898 0.502782 F\n0.454599 0.201289 0.515755 F\n0.545401 0.798711 0.484245 F\n0.191843 0.330000 0.765921 F\n0.808157 0.670000 0.234079 F\n0.297950 0.033698 0.632311 F\n0.702050 0.966302 0.367689 F\n0.503928 0.302554 0.782714 F\n0.496072 0.697446 0.217286 F\n0.442553 0.818942 0.761790 F\n0.557447 0.181058 0.238210 F\n0.671998 0.976673 0.995953 F\n0.328002 0.023327 0.004047 F\n0.668892 0.615624 0.677235 F\n0.331108 0.384376 0.322765 F\n0.598873 0.664089 0.917415 F\n0.401127 0.335911 0.082585 F\n0.726933 0.939548 0.758679 F\n0.273067 0.060452 0.241321 F\n0.899100 0.773092 0.907370 F\n0.100900 0.226908 0.092630 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Sb",
"Ir",
"C",
"O",
"F"
],
"chemical_system": "C-F-Ir-O-Sb",
"density": 3.310847224895057,
"density_atomic": 0.05720854452712163,
"volume": 769.1158788201703,
"volume_molar": 10.526645643195838,
"formula_full": "Sb4 Ir2 C6 O6 F26",
"formula_reduced": "Sb2IrC3O3F13",
"formula_anonymous": "AB2C3D3E13",
"energy": -260.98352414,
"energy_per_atom": -5.9314437304545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.84952414,
"band_gap": 2.8205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.327000Z",
"spacegroup": 2
}
]
}