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{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
"structure_string": "Cu8 H96 N16 O16 F32\n1.0\n6.809620 -0.000086 -0.225178\n-0.000093 6.816450 -0.000303\n0.151201 -0.001339 30.287098\nCu H N O F\n8 96 16 16 32\ndirect\n0.618050 0.557947 0.812640 Cu\n0.118161 0.942075 0.312714 Cu\n0.381823 0.441956 0.187310 Cu\n0.881768 0.058032 0.687261 Cu\n0.141495 0.250904 0.937232 Cu\n0.641720 0.249137 0.437205 Cu\n0.858458 0.749241 0.062875 Cu\n0.358538 0.750970 0.562788 Cu\n0.746055 0.517506 0.904633 H\n0.246228 0.982655 0.404677 H\n0.253920 0.482428 0.095359 H\n0.753839 0.017474 0.595340 H\n0.513931 0.518267 0.906370 H\n0.013877 0.981820 0.406358 H\n0.485972 0.481697 0.093659 H\n0.986031 0.018201 0.593646 H\n0.627134 0.681608 0.720304 H\n0.127135 0.818202 0.220301 H\n0.372997 0.318363 0.279683 H\n0.872859 0.181828 0.779688 H\n0.631901 0.450088 0.719373 H\n0.132041 0.049997 0.219374 H\n0.368070 0.549842 0.280599 H\n0.867946 0.950005 0.780617 H\n0.891239 0.643188 0.971833 H\n0.391470 0.856702 0.471805 H\n0.108652 0.356855 0.028116 H\n0.608610 0.143365 0.528116 H\n0.886613 0.876130 0.970534 H\n0.386884 0.623996 0.470514 H\n0.113188 0.123727 0.029430 H\n0.613153 0.375960 0.529408 H\n0.022430 0.293848 0.846425 H\n0.522715 0.206339 0.346450 H\n0.977308 0.706157 0.153650 H\n0.477439 0.793756 0.653615 H\n0.253962 0.284324 0.843696 H\n0.753686 0.215695 0.343696 H\n0.746276 0.715674 0.156377 H\n0.246255 0.784278 0.656361 H\n0.649337 0.127997 0.021121 H\n0.149390 0.372066 0.521115 H\n0.350622 0.872110 0.978903 H\n0.850611 0.627935 0.478885 H\n0.661897 0.375131 0.019550 H\n0.161862 0.124818 0.519549 H\n0.338070 0.624750 0.980478 H\n0.838119 0.875193 0.480450 H\n0.514212 0.257491 0.982299 H\n0.014241 0.242519 0.482290 H\n0.485772 0.742570 0.017732 H\n0.985744 0.757477 0.517701 H\n0.759606 0.239522 0.977617 H\n0.259589 0.260491 0.477611 H\n0.240464 0.760513 0.022354 H\n0.740414 0.739483 0.522384 H\n0.993278 0.500357 0.770400 H\n0.493318 0.999666 0.270385 H\n0.006631 0.499679 0.229599 H\n0.506690 0.000347 0.729625 H\n0.077669 0.655206 0.729766 H\n0.577633 0.844860 0.229738 H\n0.922399 0.344822 0.270233 H\n0.422356 0.155224 0.770258 H\n0.108103 0.408564 0.725441 H\n0.608102 0.091473 0.225426 H\n0.891881 0.591432 0.274545 H\n0.391883 0.908480 0.774571 H\n0.237199 0.537870 0.764858 H\n0.737163 0.962119 0.264822 H\n0.762887 0.462100 0.235150 H\n0.262869 0.037813 0.735152 H\n0.744406 0.081745 0.896354 H\n0.244391 0.418287 0.396376 H\n0.255605 0.918340 0.103635 H\n0.755637 0.581645 0.603605 H\n0.498428 0.047400 0.896574 H\n0.998503 0.452540 0.396604 H\n0.501515 0.952633 0.103419 H\n0.001487 0.547387 0.603391 H\n0.641062 0.933618 0.858059 H\n0.141091 0.566349 0.358102 H\n0.358900 0.066303 0.141917 H\n0.858932 0.433666 0.641902 H\n0.596932 0.176632 0.854223 H\n0.096964 0.323370 0.354192 H\n0.403040 0.823396 0.145794 H\n0.903003 0.676722 0.645785 H\n0.233445 0.743560 0.852727 H\n0.733435 0.756475 0.352736 H\n0.766598 0.256439 0.147278 H\n0.266486 0.243582 0.647259 H\n0.985135 0.750939 0.853654 H\n0.485137 0.749083 0.353656 H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 O\n0.909159 0.063867 0.762330 O\n0.143307 0.239043 0.010482 O\n0.643447 0.261060 0.510594 O\n0.856964 0.760906 0.989345 O\n0.356699 0.739074 0.489376 O\n0.142523 0.246942 0.862728 O\n0.642587 0.252994 0.362627 O\n0.857430 0.752568 0.137424 O\n0.357456 0.747381 0.637349 O\n0.387290 0.738550 0.812533 F\n0.888019 0.761979 0.312534 F\n0.612884 0.261315 0.187470 F\n0.111791 0.238184 0.687435 F\n0.847840 0.376785 0.811523 F\n0.347133 0.122547 0.311543 F\n0.151837 0.623361 0.188462 F\n0.652859 0.877284 0.688400 F\n0.437735 0.326452 0.809836 F\n0.938458 0.172919 0.309874 F\n0.562537 0.673761 0.190132 F\n0.061897 0.827418 0.690121 F\n0.801271 0.785956 0.817245 F\n0.300689 0.714674 0.317225 F\n0.198498 0.213631 0.182775 F\n0.699119 0.285306 0.682756 F\n0.340932 0.033724 0.937262 F\n0.841966 0.467278 0.437276 F\n0.657875 0.967606 0.062758 F\n0.158351 0.532992 0.562691 F\n0.943167 0.465604 0.937204 F\n0.442214 0.033343 0.437167 F\n0.058205 0.533220 0.062874 F\n0.557669 0.966123 0.562821 F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.9995897906346656,
"density_atomic": 0.11948098674666409,
"volume": 1406.081457598027,
"volume_molar": 5.04025027242934,
"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -836.2986823600002,
"energy_per_atom": -4.977968347380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.74668236,
"band_gap": 0.2171,
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"is_magnetic": true,
"total_magnetization": 0.01132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.495000Z",
"spacegroup": 14
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
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"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
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"formation_energy": null,
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"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
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"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-679997",
"created_at": "2022-09-04T14:46:53.229775Z",
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{
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O\n0.682491 0.504976 0.301125 O\n0.851619 0.466586 0.090468 O\n0.348171 0.132223 0.245834 O\n0.984480 0.015520 0.376374 O\n0.354152 0.137632 0.626187 O\n0.842588 0.657412 0.500000 O\n0.023917 0.169471 0.572804 O\n0.976083 0.830529 0.427196 O\n0.027472 0.163919 0.824374 O\n0.862368 0.645848 0.626187 O\n0.000000 0.000000 0.500000 O\n0.501366 0.498634 0.251155 O\n0.484480 0.515520 0.623626 O\n0.139363 0.526834 0.690650 O\n0.684293 0.501781 0.044064 O\n0.854152 0.637632 0.373813 O\n0.250000 0.250000 0.196936 O\n0.317509 0.495024 0.698875 O\n0.250000 0.750000 0.711884 O\n0.250000 0.750000 0.887038 O\n0.966586 0.351619 0.090468 O\n0.645848 0.862368 0.373813 O\n0.663319 0.848742 0.119102 O\n0.498634 0.501366 0.748845 O\n0.830529 0.976083 0.572804 O\n0.750000 0.750000 0.196936 O\n0.504976 0.682491 0.698875 O\n0.367777 0.151829 0.754166 O\n0.515520 0.484480 0.376374 O\n0.250000 0.250000 0.803064 O\n0.466586 0.851619 0.909532 O\n0.527472 0.663919 0.175626 O\n0.500000 0.500000 0.500000 O\n0.342588 0.157412 0.500000 O\n0.000000 0.000000 0.000000 O\n0.336681 0.151258 0.880898 O\n0.750000 0.750000 0.576616 O\n0.836081 0.972528 0.824374 O\n0.004976 0.182491 0.301125 O\n0.137632 0.354152 0.373813 O\n0.169471 0.023917 0.427196 O\n0.886911 0.613089 0.000000 O\n0.848742 0.663319 0.880898 O\n0.750000 0.750000 0.423384 O\n0.613089 0.886911 0.000000 O\n0.848171 0.632223 0.754166 O\n0.836681 0.651258 0.119102 O\n0.151258 0.336681 0.119102 O\n0.817509 0.995024 0.301125 O\n0.972528 0.836081 0.175626 O\n0.022306 0.977694 0.874245 O\n0.132223 0.348171 0.754166 O\n0.250000 0.250000 0.423384 O\n0.033414 0.648381 0.909532 O\n0.151829 0.367777 0.245834 O\n0.182491 0.004976 0.698875 O\n0.001781 0.184293 0.044064 O\n0.015520 0.984480 0.623626 O\n0.111975 0.611975 0.800187 O\n0.388025 0.888025 0.800187 O\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.288116 O\n0.977694 0.022306 0.125755 O\n0.533414 0.148381 0.090468 O\n0.184293 0.001781 0.955936 O\n0.750000 0.750000 0.803064 O\n0.669471 0.523917 0.572804 O\n0.611975 0.111975 0.199813 O\n0.657412 0.842588 0.500000 O\n0.523917 0.669471 0.427196 O\n0.998219 0.815707 0.955936 O\n0.348742 0.163319 0.119102 O\n0.163919 0.027472 0.175626 O\n0.330529 0.476083 0.427196 O\n0.113089 0.386911 0.000000 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.6762487191749467,
"density_atomic": 0.050402213585560886,
"volume": 3333.186938601607,
"volume_molar": 11.948167216459733,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1403.9671193,
"energy_per_atom": -8.356947138690476,
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"band_gap": 5.3421,
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"updated_at": "2021-11-28T01:36:08.160000Z",
"spacegroup": 67
},
{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
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"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
"structure_string": "Na24 V24 Zn24 O96\n1.0\n0.000000 0.000000 -8.280319\n-9.332732 -16.164382 0.000000\n-9.332565 16.164286 0.000000\nNa V Zn O\n24 24 24 96\ndirect\n0.569008 0.184208 0.330728 Na\n0.568996 0.669269 0.853485 Na\n0.569016 0.146516 0.815779 Na\n0.069008 0.815792 0.669272 Na\n0.068996 0.330731 0.146515 Na\n0.069016 0.853484 0.184221 Na\n0.577229 0.001206 0.521326 Na\n0.577224 0.478683 0.479887 Na\n0.577203 0.520114 0.998791 Na\n0.077229 0.998794 0.478674 Na\n0.077224 0.521317 0.520113 Na\n0.077203 0.479886 0.001209 Na\n0.578989 0.807841 0.141883 Na\n0.578981 0.858119 0.665966 Na\n0.579028 0.334036 0.192165 Na\n0.078989 0.192159 0.858117 Na\n0.078981 0.141881 0.334034 Na\n0.079028 0.665964 0.807835 Na\n0.090049 0.000001 0.999998 Na\n0.590049 0.999999 0.000002 Na\n0.060653 0.333381 0.666679 Na\n0.560653 0.666619 0.333321 Na\n0.556700 0.333357 0.666681 Na\n0.056700 0.666643 0.333319 Na\n0.805440 0.003463 0.331322 V\n0.805403 0.668667 0.672150 V\n0.805326 0.327866 0.996534 V\n0.305440 0.996537 0.668678 V\n0.305403 0.331333 0.327850 V\n0.305326 0.672134 0.003466 V\n0.352333 0.161100 0.510660 V\n0.352298 0.489315 0.650419 V\n0.352280 0.349592 0.838899 V\n0.852333 0.838900 0.489340 V\n0.852298 0.510685 0.349581 V\n0.852280 0.650408 0.161101 V\n0.374849 0.985830 0.160697 V\n0.374869 0.839316 0.825138 V\n0.374871 0.174874 0.014185 V\n0.874849 0.014170 0.839303 V\n0.874869 0.160684 0.174862 V\n0.874871 0.825126 0.985815 V\n0.850908 0.174568 0.679423 V\n0.850855 0.320617 0.495125 V\n0.850850 0.504869 0.825465 V\n0.350908 0.825432 0.320577 V\n0.350855 0.679383 0.504875 V\n0.350850 0.495131 0.174535 V\n0.781474 0.987143 0.155454 Zn\n0.781488 0.844537 0.831689 Zn\n0.781475 0.168311 0.012843 Zn\n0.281474 0.012857 0.844546 Zn\n0.281488 0.155463 0.168311 Zn\n0.281475 0.831689 0.987157 Zn\n0.365341 0.335202 0.999631 Zn\n0.365374 0.000345 0.335566 Zn\n0.365375 0.664431 0.664805 Zn\n0.865341 0.664798 0.000369 Zn\n0.865374 0.999655 0.664434 Zn\n0.865375 0.335569 0.335195 Zn\n0.759953 0.826954 0.318657 Zn\n0.759926 0.681351 0.508317 Zn\n0.759907 0.491684 0.173039 Zn\n0.259953 0.173046 0.681343 Zn\n0.259926 0.318649 0.491683 Zn\n0.259907 0.508316 0.826961 Zn\n0.762949 0.163082 0.505237 Zn\n0.762923 0.494772 0.657840 Zn\n0.762895 0.342182 0.836946 Zn\n0.262949 0.836918 0.494763 Zn\n0.262923 0.505228 0.342160 Zn\n0.262895 0.657818 0.163054 Zn\n0.274273 0.951275 0.066077 O\n0.274298 0.933928 0.885205 O\n0.274299 0.114796 0.048728 O\n0.774273 0.048725 0.933923 O\n0.774298 0.066072 0.114795 O\n0.774299 0.885204 0.951272 O\n0.063593 0.140093 0.201125 O\n0.063589 0.798857 0.938956 O\n0.063572 0.061041 0.859909 O\n0.563593 0.859907 0.798875 O\n0.563589 0.201143 0.061044 O\n0.563572 0.938959 0.140091 O\n0.872317 0.900882 0.288875 O\n0.872322 0.711131 0.612009 O\n0.872300 0.387989 0.099126 O\n0.372317 0.099118 0.711125 O\n0.372322 0.288869 0.387991 O\n0.372300 0.612011 0.900874 O\n0.889534 0.064873 0.430224 O\n0.889543 0.569776 0.634646 O\n0.889509 0.365370 0.935143 O\n0.389534 0.935127 0.569776 O\n0.389543 0.430224 0.365354 O\n0.389509 0.634630 0.064857 O\n0.403548 0.092481 0.209579 O\n0.403567 0.790421 0.882913 O\n0.403553 0.117105 0.907524 O\n0.903548 0.907519 0.790421 O\n0.903567 0.209579 0.117087 O\n0.903553 0.882895 0.092476 O\n0.305139 0.616904 0.548166 O\n0.305125 0.451841 0.068754 O\n0.305194 0.931213 0.383071 O\n0.805139 0.383096 0.451834 O\n0.805125 0.548159 0.931246 O\n0.805194 0.068787 0.616929 O\n0.343444 0.268893 0.556186 O\n0.343386 0.443795 0.712693 O\n0.343411 0.287320 0.731104 O\n0.843444 0.731107 0.443814 O\n0.843386 0.556205 0.287307 O\n0.843411 0.712680 0.268896 O\n0.847956 0.222675 0.619495 O\n0.847938 0.380514 0.603140 O\n0.847874 0.396844 0.777343 O\n0.347956 0.777325 0.380505 O\n0.347938 0.619486 0.396860 O\n0.347874 0.603156 0.222657 O\n0.267835 0.960215 0.226140 O\n0.267850 0.773866 0.734091 O\n0.267832 0.265919 0.039789 O\n0.767835 0.039785 0.773860 O\n0.767850 0.226134 0.265909 O\n0.767832 0.734082 0.960211 O\n0.714811 0.223143 0.761920 O\n0.714780 0.238079 0.461197 O\n0.714774 0.538800 0.776874 O\n0.214811 0.776857 0.238080 O\n0.214780 0.761921 0.538803 O\n0.214774 0.461200 0.223126 O\n0.798655 0.710079 0.116132 O\n0.798678 0.883886 0.593988 O\n0.798677 0.406033 0.289898 O\n0.298655 0.289921 0.883868 O\n0.298678 0.116114 0.406012 O\n0.298677 0.593967 0.710102 O\n0.364226 0.775677 0.044521 O\n0.364259 0.955491 0.731173 O\n0.364256 0.268836 0.224320 O\n0.864226 0.224323 0.955479 O\n0.864259 0.044509 0.268827 O\n0.864256 0.731164 0.775680 O\n0.038440 0.273556 0.460663 O\n0.038417 0.539312 0.812856 O\n0.038478 0.187171 0.726476 O\n0.538440 0.726444 0.539337 O\n0.538417 0.460688 0.187144 O\n0.538478 0.812829 0.273524 O\n0.599445 0.006528 0.337128 O\n0.599475 0.662854 0.669395 O\n0.599461 0.330617 0.993477 O\n0.099445 0.993472 0.662872 O\n0.099475 0.337146 0.330605 O\n0.099461 0.669383 0.006523 O\n0.223863 0.438654 0.564677 O\n0.223846 0.435336 0.873986 O\n0.223934 0.126025 0.561327 O\n0.723863 0.561346 0.435323 O\n0.723846 0.564664 0.126014 O\n0.723934 0.873975 0.438673 O\n0.044801 0.870272 0.478803 O\n0.044747 0.521226 0.391478 O\n0.044738 0.608502 0.129722 O\n0.544801 0.129728 0.521197 O\n0.544747 0.478774 0.608522 O\n0.544738 0.391498 0.870278 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"V",
"Zn",
"O"
],
"chemical_system": "Na-O-V-Zn",
"density": 3.2436860935326743,
"density_atomic": 0.06724647021579708,
"volume": 2498.2723920063036,
"volume_molar": 8.95532619135944,
"formula_full": "Na24 V24 Zn24 O96",
"formula_reduced": "NaVZnO4",
"formula_anonymous": "ABCD4",
"energy": -1125.64793891,
"energy_per_atom": -6.700285350654762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1018.89593891,
"band_gap": 3.3573000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 O\n0.621984 0.449902 0.047551 O\n0.878016 0.949902 0.952449 O\n0.378016 0.550098 0.547551 O\n0.660834 0.183118 0.343114 O\n0.160834 0.316882 0.156886 O\n0.339166 0.816882 0.843114 O\n0.839166 0.683118 0.656886 O\n0.339166 0.816882 0.656886 O\n0.839166 0.683118 0.843114 O\n0.660834 0.183118 0.156886 O\n0.160834 0.316882 0.343114 O\n0.842226 0.039657 0.346322 O\n0.342226 0.460343 0.153678 O\n0.157774 0.960343 0.846322 O\n0.657774 0.539657 0.653678 O\n0.157774 0.960343 0.653678 O\n0.657774 0.539657 0.846322 O\n0.842226 0.039657 0.153678 O\n0.342226 0.460343 0.346322 O\n0.616325 0.977061 0.250000 O\n0.116325 0.522939 0.250000 O\n0.383675 0.022939 0.750000 O\n0.883675 0.477061 0.750000 O\n0.659668 0.352893 0.250000 O\n0.159668 0.147107 0.250000 O\n0.340332 0.647107 0.750000 O\n0.840332 0.852893 0.750000 O\n0.892796 0.253204 0.250000 O\n0.392796 0.246796 0.250000 O\n0.107204 0.746796 0.750000 O\n0.607204 0.753204 0.750000 O\n0.851025 0.874857 0.250000 O\n0.351025 0.625143 0.250000 O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"Mn",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
"volume": 1895.6803602093266,
"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
"formula_reduced": "Ca6MnBe4Si6HO24",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1297.46148403,
"energy_per_atom": -7.7229850239880955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1224.83748403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8950735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
}
]
}