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{
"id": "mp-1194837",
"created_at": "2022-09-04T14:43:11.382301Z",
"structure_string": "Ba6 As4 H68 O50\n1.0\n6.522768 6.926525 0.000000\n-6.522768 6.926525 0.000000\n0.000000 0.051338 13.914066\nBa As H O\n6 4 68 50\ndirect\n0.981112 0.189271 0.177644 Ba\n0.189271 0.981112 0.677644 Ba\n0.262372 0.740692 0.221628 Ba\n0.740692 0.262372 0.721628 Ba\n0.678952 0.471593 0.274748 Ba\n0.471593 0.678952 0.774748 Ba\n0.167410 0.506409 0.473873 As\n0.506409 0.167410 0.973873 As\n0.996394 0.666074 0.974730 As\n0.666074 0.996394 0.474730 As\n0.795611 0.482173 0.049066 H\n0.482173 0.795611 0.549066 H\n0.682430 0.367919 0.053064 H\n0.367919 0.682430 0.553064 H\n0.031209 0.515346 0.282583 H\n0.515346 0.031209 0.782583 H\n0.014926 0.529079 0.166786 H\n0.529079 0.014926 0.666786 H\n0.217964 0.266028 0.012637 H\n0.266028 0.217964 0.512637 H\n0.147513 0.420177 0.043506 H\n0.420177 0.147513 0.543506 H\n0.196971 0.268365 0.352284 H\n0.268365 0.196971 0.852284 H\n0.256983 0.128827 0.306515 H\n0.128827 0.256983 0.806515 H\n0.972565 0.303379 0.404603 H\n0.303379 0.972565 0.904603 H\n0.865671 0.182678 0.399166 H\n0.182678 0.865671 0.899166 H\n0.642037 0.146058 0.165149 H\n0.146058 0.642037 0.665149 H\n0.649904 0.129428 0.280691 H\n0.129428 0.649904 0.780691 H\n0.913296 0.975666 0.992808 H\n0.975666 0.913296 0.492808 H\n0.767758 0.060790 0.025182 H\n0.060790 0.767758 0.525182 H\n0.884290 0.864272 0.232506 H\n0.864272 0.884290 0.732506 H\n0.926035 0.933053 0.329674 H\n0.933053 0.926035 0.829674 H\n0.243373 0.023641 0.058661 H\n0.023641 0.243373 0.558661 H\n0.119848 0.922324 0.047363 H\n0.922324 0.119848 0.547363 H\n0.204944 0.926110 0.423137 H\n0.926110 0.204944 0.923137 H\n0.357216 0.969467 0.392900 H\n0.969467 0.357216 0.892900 H\n0.515271 0.968788 0.154603 H\n0.968788 0.515271 0.654603 H\n0.520109 0.956246 0.268570 H\n0.956246 0.520109 0.768570 H\n0.488878 0.766041 0.028051 H\n0.766041 0.488878 0.528051 H\n0.387401 0.646755 0.008355 H\n0.646755 0.387401 0.508355 H\n0.423260 0.411201 0.124225 H\n0.411201 0.423260 0.624225 H\n0.349027 0.362642 0.219043 H\n0.362642 0.349027 0.719043 H\n0.535911 0.732295 0.399085 H\n0.732295 0.535911 0.899085 H\n0.431927 0.609963 0.412382 H\n0.609963 0.431927 0.912382 H\n0.745206 0.732671 0.115470 H\n0.732671 0.745206 0.615470 H\n0.859149 0.666499 0.181451 H\n0.666499 0.859149 0.681451 H\n0.759030 0.706430 0.443107 H\n0.706430 0.759030 0.943107 H\n0.911634 0.635907 0.411666 H\n0.635907 0.911634 0.911666 H\n0.527132 0.234167 0.405312 H\n0.234167 0.527132 0.905312 H\n0.450393 0.386547 0.442506 H\n0.386547 0.450393 0.942506 H\n0.073349 0.592249 0.564349 O\n0.592249 0.073349 0.064349 O\n0.132334 0.329508 0.467003 O\n0.329508 0.132334 0.967003 O\n0.346137 0.515191 0.497857 O\n0.515191 0.346137 0.997857 O\n0.122805 0.586291 0.366280 O\n0.586291 0.122805 0.866280 O\n0.818405 0.639810 0.986990 O\n0.639810 0.818405 0.486990 O\n0.082094 0.617945 0.079857 O\n0.617945 0.082094 0.579857 O\n0.060374 0.562729 0.880586 O\n0.562729 0.060374 0.380586 O\n0.019983 0.842455 0.951076 O\n0.842455 0.019983 0.451076 O\n0.770687 0.395629 0.084541 O\n0.395629 0.770687 0.584541 O\n0.971685 0.487503 0.226115 O\n0.487503 0.971685 0.726115 O\n0.137791 0.318100 0.045992 O\n0.318100 0.137791 0.545992 O\n0.230358 0.227722 0.289527 O\n0.227722 0.230358 0.789527 O\n0.890697 0.272373 0.367364 O\n0.272373 0.890697 0.867364 O\n0.689001 0.180463 0.224858 O\n0.180463 0.689001 0.724858 O\n0.870882 0.069805 0.012800 O\n0.069805 0.870882 0.512800 O\n0.961144 0.912466 0.264010 O\n0.912466 0.961144 0.764010 O\n0.173642 0.972706 0.096460 O\n0.972706 0.173642 0.596460 O\n0.265189 0.947412 0.367218 O\n0.947412 0.265189 0.867218 O\n0.479283 0.916376 0.210318 O\n0.916376 0.479283 0.710318 O\n0.429263 0.700502 0.061183 O\n0.700502 0.429263 0.561183 O\n0.400258 0.439950 0.190922 O\n0.439950 0.400258 0.690922 O\n0.482597 0.663523 0.362125 O\n0.663523 0.482597 0.862125 O\n0.774563 0.731134 0.183058 O\n0.731134 0.774563 0.683059 O\n0.811610 0.617992 0.419302 O\n0.617992 0.811610 0.919302 O\n0.537595 0.337612 0.415544 O\n0.337612 0.537595 0.915544 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 2.6311254432126248,
"density_atomic": 0.10180721962198752,
"volume": 1257.2782212820157,
"volume_molar": 5.91523939300213,
"formula_full": "Ba6 As4 H68 O50",
"formula_reduced": "Ba3As2H34O25",
"formula_anonymous": "A2B3C25D34",
"energy": -705.8393234,
"energy_per_atom": -5.5143697140625,
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"energy_uncorrected": -671.4893234,
"band_gap": 4.1695,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.584000Z",
"spacegroup": 9
},
{
"id": "mp-625145",
"created_at": "2022-09-04T14:42:50.491193Z",
"structure_string": "H14 Cl2 O6\n1.0\n5.328993 3.885063 0.000000\n-5.328993 3.885063 0.000000\n0.000000 3.686570 5.383122\nH Cl O\n14 2 6\ndirect\n0.785742 0.949692 0.409998 H\n0.542414 0.704689 0.579003 H\n0.949692 0.785742 0.909998 H\n0.704689 0.542414 0.079003 H\n0.203225 0.322148 0.728911 H\n0.434814 0.438697 0.460379 H\n0.322148 0.203225 0.228911 H\n0.438697 0.434814 0.960379 H\n0.450273 0.167291 0.736146 H\n0.613237 0.085627 0.867183 H\n0.551148 0.957893 0.694537 H\n0.167291 0.450273 0.236146 H\n0.085627 0.613237 0.367183 H\n0.957893 0.551148 0.194537 H\n0.183320 0.859038 0.458752 Cl\n0.859038 0.183320 0.958752 Cl\n0.651487 0.843097 0.581352 O\n0.843097 0.651487 0.081352 O\n0.387244 0.385078 0.635854 O\n0.385078 0.387244 0.135854 O\n0.483708 0.028331 0.815493 O\n0.028331 0.483708 0.315493 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.3485056597771032,
"density_atomic": 0.09869956694741402,
"volume": 222.89864768830589,
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"formula_full": "H14 Cl2 O6",
"formula_reduced": "H7ClO3",
"formula_anonymous": "AB3C7",
"energy": -106.79130252,
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"updated_at": "2021-11-28T01:36:06.446000Z",
"spacegroup": 9
},
{
"id": "mp-1248272",
"created_at": "2022-09-04T14:47:21.592822Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.948122 5.286702 0.000000\n-2.948122 5.286702 0.000000\n0.000000 0.000000 13.883236\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.133325 0.133325 0.250000 Ca\n0.866675 0.866675 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.786935 0.786935 0.350338 Si\n0.213065 0.213065 0.649662 Si\n0.786935 0.786935 0.149662 Si\n0.213065 0.213065 0.850338 Si\n0.547656 0.547656 0.304836 H\n0.452344 0.452344 0.695164 H\n0.547656 0.547656 0.195164 H\n0.452344 0.452344 0.804836 H\n0.413766 0.413766 0.420311 H\n0.586234 0.586234 0.579689 H\n0.413766 0.413766 0.079689 H\n0.586234 0.586234 0.920311 H\n0.874979 0.874979 0.250000 O\n0.125021 0.125021 0.750000 O\n0.937563 0.470734 0.361132 O\n0.529266 0.062437 0.638868 O\n0.937563 0.470734 0.138868 O\n0.529266 0.062437 0.861132 O\n0.062437 0.529266 0.638868 O\n0.470734 0.937563 0.361132 O\n0.062437 0.529266 0.861132 O\n0.470734 0.937563 0.138868 O\n0.859475 0.859475 0.456313 O\n0.140525 0.140525 0.543687 O\n0.859475 0.859475 0.043687 O\n0.140525 0.140525 0.956313 O\n0.357301 0.357301 0.475073 O\n0.642699 0.642699 0.524927 O\n0.357301 0.357301 0.024927 O\n0.642699 0.642699 0.975073 O\n0.489117 0.489117 0.250000 O\n0.510883 0.510883 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.4114962211183117,
"density_atomic": 0.08780770214810477,
"volume": 432.7638586408469,
"volume_molar": 6.858328612041899,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -264.76765613,
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"updated_at": "2021-11-28T01:38:01.578000Z",
"spacegroup": 63
},
{
"id": "mp-1218613",
"created_at": "2022-09-04T14:46:13.465747Z",
"structure_string": "Sr14 Ca4 Al6 O24 F6\n1.0\n-6.743520 0.000000 0.000000\n3.313775 6.514086 0.000000\n-0.234822 -2.557485 -17.306526\nSr Ca Al O F\n14 4 6 24 6\ndirect\n0.165364 0.334690 0.917424 Sr\n0.499799 0.000224 0.250099 Sr\n0.831799 0.668113 0.583990 Sr\n0.833085 0.666512 0.084280 Sr\n0.165438 0.334973 0.416425 Sr\n0.498485 0.001551 0.750813 Sr\n0.390138 0.110390 0.554720 Sr\n0.723141 0.776755 0.888638 Sr\n0.276149 0.888351 0.944301 Sr\n0.607432 0.553528 0.276808 Sr\n0.942446 0.221297 0.610486 Sr\n0.390920 0.445552 0.722749 Sr\n0.724747 0.113165 0.056897 Sr\n0.058115 0.778331 0.388867 Sr\n0.279959 0.220244 0.110086 Ca\n0.615626 0.884027 0.442051 Ca\n0.948868 0.551226 0.775612 Ca\n0.053414 0.446299 0.223290 Ca\n0.666039 0.333921 0.917008 Al\n0.000173 0.000221 0.249955 Al\n0.332789 0.667401 0.583551 Al\n0.330682 0.666719 0.084768 Al\n0.668591 0.333610 0.415627 Al\n0.999327 0.000454 0.750293 Al\n0.495863 0.707204 0.001884 O\n0.835567 0.376235 0.332435 O\n0.164224 0.041749 0.667852 O\n0.304237 0.904124 0.098002 O\n0.638912 0.569145 0.430422 O\n0.971135 0.236615 0.764474 O\n0.547899 0.374592 0.834473 O\n0.882342 0.045444 0.168732 O\n0.214832 0.707966 0.500918 O\n0.925853 0.563152 0.929097 O\n0.255785 0.232572 0.261832 O\n0.592302 0.896801 0.595452 O\n0.499356 0.293388 0.000504 O\n0.832888 0.957888 0.333448 O\n0.165868 0.626431 0.666978 O\n0.693663 0.100443 0.903144 O\n0.027531 0.763077 0.236070 O\n0.360503 0.434010 0.569910 O\n0.449617 0.620788 0.165562 O\n0.789214 0.289352 0.496567 O\n0.121825 0.955892 0.830806 O\n0.075402 0.433927 0.072338 O\n0.412530 0.100794 0.402105 O\n0.743991 0.766963 0.736301 O\n0.325653 0.664269 0.832161 F\n0.666677 0.333612 0.166742 F\n0.992235 0.997323 0.498686 F\n0.005553 0.004508 0.002220 F\n0.333560 0.666563 0.333384 F\n0.672452 0.337624 0.668764 F\n",
"nsites": 54,
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"elements": [
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"Ca",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Sr",
"density": 4.470814144580191,
"density_atomic": 0.07103031209524158,
"volume": 760.2388108276035,
"volume_molar": 8.47826875929415,
"formula_full": "Sr14 Ca4 Al6 O24 F6",
"formula_reduced": "Sr7Ca2Al3(O4F)3",
"formula_anonymous": "A2B3C3D7E12",
"energy": -369.95988762,
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"updated_at": "2021-11-28T01:37:25.201000Z",
"spacegroup": 1
},
{
"id": "mp-625641",
"created_at": "2022-09-04T14:44:23.282127Z",
"structure_string": "H36 Br4 O16\n1.0\n7.022252 0.000000 0.000000\n2.916848 7.029293 0.000000\n0.080244 0.159068 11.545747\nH Br O\n36 4 16\ndirect\n0.844650 0.006336 0.255716 H\n0.651366 0.988420 0.321424 H\n0.361268 0.992662 0.830964 H\n0.150109 0.976144 0.764895 H\n0.206586 0.170967 0.746164 H\n0.027813 0.160132 0.180083 H\n0.165850 0.982159 0.258379 H\n0.993587 0.842563 0.689754 H\n0.971909 0.855823 0.832095 H\n0.459204 0.805588 0.187303 H\n0.371080 0.669938 0.250632 H\n0.543305 0.232915 0.676570 H\n0.719442 0.133971 0.763761 H\n0.367212 0.355144 0.307900 H\n0.169437 0.484624 0.232681 H\n0.648291 0.506370 0.784296 H\n0.878442 0.499317 0.733199 H\n0.635279 0.626571 0.662134 H\n0.871493 0.548370 0.156342 H\n0.844759 0.729986 0.240530 H\n0.123473 0.440800 0.647974 H\n0.158923 0.458782 0.786212 H\n0.647799 0.560237 0.441982 H\n0.808106 0.507688 0.326133 H\n0.830627 0.337989 0.435764 H\n0.373790 0.429205 0.904336 H\n0.193364 0.627827 0.929097 H\n0.369451 0.702561 0.543497 H\n0.496666 0.835854 0.533330 H\n0.423411 0.339846 0.137354 H\n0.640681 0.289742 0.044593 H\n0.510325 0.145789 0.040027 H\n0.956345 0.068621 0.501520 H\n0.104807 0.179395 0.493941 H\n0.037878 0.927544 0.029089 H\n0.873226 0.834571 0.015963 H\n0.054028 0.711808 0.519867 Br\n0.914885 0.318835 0.005370 Br\n0.435726 0.159295 0.480320 Br\n0.524214 0.881142 0.987454 Br\n0.738671 0.947108 0.251431 O\n0.272081 0.027425 0.758349 O\n0.028986 0.091287 0.253292 O\n0.974657 0.925663 0.759629 O\n0.393496 0.788720 0.259877 O\n0.592046 0.247166 0.754736 O\n0.325752 0.431427 0.235046 O\n0.711657 0.582570 0.740844 O\n0.912703 0.582994 0.231833 O\n0.090016 0.400951 0.725418 O\n0.729306 0.457174 0.386325 O\n0.271349 0.541011 0.866383 O\n0.513127 0.701880 0.549585 O\n0.497317 0.283072 0.053366 O\n0.961086 0.195119 0.513553 O\n0.017681 0.816131 0.999040 O\n",
"nsites": 56,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.7828464869694902,
"density_atomic": 0.09826026558138366,
"volume": 569.915007543087,
"volume_molar": 6.128764994037379,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -273.50218546,
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"updated_at": "2021-11-28T01:36:41.416000Z",
"spacegroup": 1
},
{
"id": "mp-540421",
"created_at": "2022-09-04T14:40:34.756049Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n5.378150 0.000000 0.000000\n0.669726 6.257069 0.000000\n0.435759 2.808431 8.290325\nLi Mn P O\n4 2 4 14\ndirect\n0.721826 0.062693 0.851845 Li\n0.278174 0.937307 0.148155 Li\n0.246142 0.805678 0.537120 Li\n0.753858 0.194322 0.462880 Li\n0.227205 0.426977 0.269037 Mn\n0.772795 0.573023 0.730963 Mn\n0.782586 0.188098 0.136939 P\n0.693244 0.734369 0.344577 P\n0.217414 0.811902 0.863061 P\n0.306756 0.265631 0.655423 P\n0.589867 0.295514 0.649686 O\n0.410133 0.704486 0.350314 O\n0.761610 0.833573 0.474306 O\n0.275986 0.074728 0.836651 O\n0.049268 0.169400 0.199335 O\n0.415930 0.727021 0.762196 O\n0.584070 0.272979 0.237804 O\n0.724014 0.925272 0.163349 O\n0.864167 0.529151 0.340687 O\n0.762664 0.291580 0.954527 O\n0.135833 0.470849 0.659313 O\n0.237336 0.708420 0.045473 O\n0.238390 0.166427 0.525694 O\n0.950732 0.830600 0.800665 O\n",
"nsites": 24,
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"elements": [
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"O"
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