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{
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{
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"structure_string": "Sr4 H16 Ir4 O8 F24\n1.0\n10.196870 0.000000 0.000000\n0.000000 6.614404 0.000000\n0.000000 4.047424 11.052004\nSr H Ir O F\n4 16 4 8 24\ndirect\n0.708090 0.252250 0.952485 Sr\n0.791910 0.252250 0.452485 Sr\n0.291910 0.747750 0.047515 Sr\n0.208090 0.747750 0.547515 Sr\n0.809874 0.711898 0.957277 H\n0.690126 0.711898 0.457277 H\n0.190126 0.288102 0.042723 H\n0.309874 0.288102 0.542723 H\n0.719717 0.604045 0.071851 H\n0.780283 0.604045 0.571851 H\n0.280283 0.395955 0.928149 H\n0.219717 0.395955 0.428149 H\n0.476572 0.660480 0.349421 H\n0.023428 0.660480 0.849421 H\n0.523428 0.339520 0.650579 H\n0.976572 0.339520 0.150579 H\n0.933384 0.436480 0.134506 H\n0.566616 0.436480 0.634506 H\n0.066616 0.563520 0.865494 H\n0.433384 0.563520 0.365494 H\n0.038550 0.157916 0.761157 Ir\n0.461450 0.157916 0.261157 Ir\n0.961450 0.842084 0.238843 Ir\n0.538550 0.842084 0.738843 Ir\n0.759854 0.583306 0.001782 O\n0.740146 0.583306 0.501782 O\n0.240146 0.416694 0.998218 O\n0.259854 0.416694 0.498218 O\n0.533394 0.925090 0.039403 O\n0.966606 0.925090 0.539403 O\n0.466606 0.074910 0.960597 O\n0.033394 0.074910 0.460597 O\n0.156594 0.405271 0.725719 F\n0.343406 0.405271 0.225719 F\n0.843406 0.594729 0.274281 F\n0.656594 0.594729 0.774281 F\n0.915931 0.296070 0.839772 F\n0.584069 0.296070 0.339772 F\n0.084069 0.703930 0.160228 F\n0.415931 0.703930 0.660228 F\n0.913718 0.928298 0.798904 F\n0.586282 0.928298 0.298904 F\n0.086282 0.071702 0.201096 F\n0.413718 0.071702 0.701096 F\n0.154052 0.010199 0.682863 F\n0.345948 0.010199 0.182863 F\n0.845948 0.989801 0.317137 F\n0.654052 0.989801 0.817137 F\n0.936932 0.306691 0.611709 F\n0.563068 0.306691 0.111709 F\n0.063068 0.693309 0.388291 F\n0.436932 0.693309 0.888291 F\n0.141778 0.019066 0.912330 F\n0.358222 0.019066 0.412330 F\n0.858222 0.980934 0.087670 F\n0.641778 0.980934 0.587670 F\n",
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"formula_full": "Sr4 H16 Ir4 O8 F24",
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"updated_at": "2021-11-28T01:36:06.715000Z",
"spacegroup": 14
},
{
"id": "mp-626727",
"created_at": "2022-09-04T14:44:29.892825Z",
"structure_string": "Sr2 H8 O6\n1.0\n6.843511 0.000000 0.000000\n0.000000 3.694739 0.000000\n0.000000 0.019495 6.209718\nSr H O\n2 8 6\ndirect\n0.754249 0.992538 0.622027 Sr\n0.254249 0.007462 0.377973 Sr\n0.820586 0.785741 0.118659 H\n0.832567 0.205175 0.112877 H\n0.320586 0.214259 0.881341 H\n0.332567 0.794825 0.887123 H\n0.603520 0.448858 0.946696 H\n0.103520 0.551142 0.053304 H\n0.592599 0.502190 0.290780 H\n0.092599 0.497810 0.709220 H\n0.874592 0.992587 0.206787 O\n0.374592 0.007413 0.793213 O\n0.743557 0.486774 0.930943 O\n0.243557 0.513226 0.069057 O\n0.537932 0.498720 0.436250 O\n0.037932 0.501280 0.563750 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "H-O-Sr",
"density": 2.953828633829794,
"density_atomic": 0.10190262464802022,
"volume": 157.01263883305532,
"volume_molar": 5.909701325948133,
"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.9707576,
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"energy_uncorrected": -84.8487576,
"band_gap": 4.5679,
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"total_magnetization": 5.55e-05,
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"updated_at": "2021-11-28T01:36:40.412000Z",
"spacegroup": 4
},
{
"id": "mp-626750",
"created_at": "2022-09-04T14:48:15.618062Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.937202 0.000000 0.000000\n-0.387711 5.666972 0.000000\n-0.326269 -0.064749 7.569177\nSr H O\n2 8 6\ndirect\n0.985289 0.363730 0.294062 Sr\n0.994133 0.634970 0.775563 Sr\n0.311363 0.962831 0.149320 H\n0.777014 0.852039 0.137129 H\n0.786379 0.098897 0.656089 H\n0.200163 0.107394 0.656486 H\n0.481598 0.401621 0.554176 H\n0.491491 0.816266 0.575865 H\n0.454246 0.271819 0.021148 H\n0.603484 0.549802 0.023354 H\n0.911663 0.721312 0.101309 O\n0.001036 0.209584 0.631136 O\n0.454941 0.108487 0.177354 O\n0.492318 0.913910 0.685681 O\n0.519426 0.532212 0.473390 O\n0.466096 0.426455 0.943917 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "H-O-Sr",
"density": 2.7462020300816166,
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"volume": 168.88357934993988,
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"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
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"energy": -88.22844483,
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"updated_at": "2021-11-28T01:40:04.420000Z",
"spacegroup": 1
},
{
"id": "mp-28420",
"created_at": "2022-09-04T14:41:30.662036Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.687723 0.000000 0.000000\n0.000000 6.230506 0.000000\n0.000000 0.000000 6.769005\nSr H O\n2 8 6\ndirect\n0.000000 0.626307 0.748908 Sr\n0.000000 0.373693 0.248908 Sr\n0.500000 0.296170 0.594080 H\n0.500000 0.703830 0.094080 H\n0.500000 0.966679 0.606314 H\n0.500000 0.033321 0.106314 H\n0.209649 0.119913 0.830915 H\n0.790351 0.880087 0.330915 H\n0.209649 0.880087 0.330915 H\n0.790351 0.119913 0.830915 H\n0.000000 0.213235 0.876314 O\n0.500000 0.561916 0.033153 O\n0.500000 0.939200 0.748201 O\n0.500000 0.060800 0.248201 O\n0.000000 0.786765 0.376314 O\n0.500000 0.438084 0.533153 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "H-O-Sr",
"density": 2.9820399910939166,
"density_atomic": 0.10287587384642403,
"volume": 155.5272329825868,
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"formula_full": "Sr2 H8 O6",
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"energy": -89.00938223,
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"updated_at": "2021-11-28T01:35:10.489000Z",
"spacegroup": 26
},
{
"id": "mp-626755",
"created_at": "2022-09-04T14:47:11.808073Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.803259 0.000000 0.000000\n0.798791 5.731509 0.000000\n0.121891 0.870138 7.135863\nSr H O\n2 8 6\ndirect\n0.050822 0.620655 0.277581 Sr\n0.038699 0.370492 0.764596 Sr\n0.768229 0.114729 0.173211 H\n0.189431 0.110696 0.179852 H\n0.183817 0.842715 0.636943 H\n0.707684 0.915508 0.703821 H\n0.516319 0.935861 0.390474 H\n0.614838 0.239908 0.462333 H\n0.486629 0.854112 0.884982 H\n0.587225 0.446175 0.041010 H\n0.959719 0.216750 0.130660 O\n0.973288 0.787949 0.590006 O\n0.500206 0.930541 0.255787 O\n0.519318 0.996344 0.794915 O\n0.562676 0.400773 0.493548 O\n0.424013 0.565192 0.965502 O\n",
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"volume": 155.5504901257553,
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"formula_full": "Sr2 H8 O6",
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"updated_at": "2021-11-28T01:37:54.750000Z",
"spacegroup": 1
},
{
"id": "mp-757723",
"created_at": "2022-09-04T14:43:35.651827Z",
"structure_string": "Sr2 H8 S6 O24\n1.0\n6.040843 0.000000 0.000000\n2.815464 8.099069 0.000000\n1.171182 1.225028 10.251199\nSr H S O\n2 8 6 24\ndirect\n0.002160 0.761181 0.440634 Sr\n0.997840 0.238819 0.559366 Sr\n0.992632 0.522466 0.132974 H\n0.243580 0.095851 0.131261 H\n0.558965 0.279494 0.344823 H\n0.499226 0.652319 0.084881 H\n0.500774 0.347681 0.915119 H\n0.441035 0.720506 0.655177 H\n0.756420 0.904149 0.868739 H\n0.007368 0.477534 0.867026 H\n0.382178 0.045043 0.324045 S\n0.123478 0.724221 0.064790 S\n0.338091 0.492353 0.677920 S\n0.661909 0.507647 0.322080 S\n0.876522 0.275779 0.935210 S\n0.617822 0.954957 0.675955 S\n0.011316 0.205137 0.047218 O\n0.151129 0.534154 0.098463 O\n0.389734 0.027636 0.175747 O\n0.043505 0.805497 0.181873 O\n0.158372 0.471064 0.603631 O\n0.343637 0.221589 0.341169 O\n0.390824 0.065833 0.637744 O\n0.286778 0.456332 0.820160 O\n0.379748 0.714146 0.018265 O\n0.180537 0.998724 0.393066 O\n0.295153 0.685915 0.645211 O\n0.420617 0.595039 0.362103 O\n0.579383 0.404961 0.637897 O\n0.704847 0.314085 0.354789 O\n0.819463 0.001276 0.606934 O\n0.620252 0.285854 0.981735 O\n0.713222 0.543668 0.179840 O\n0.609176 0.934167 0.362256 O\n0.656363 0.778411 0.658831 O\n0.841628 0.528936 0.396369 O\n0.956495 0.194503 0.818127 O\n0.610266 0.972364 0.824253 O\n0.848871 0.465846 0.901537 O\n0.988684 0.794863 0.952782 O\n",
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"elements": [
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],
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"density": 2.515196820827015,
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"volume": 501.54200514038763,
"volume_molar": 7.550891380020145,
"formula_full": "Sr2 H8 S6 O24",
"formula_reduced": "SrH4(SO4)3",
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"energy": -249.87044492,
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"updated_at": "2021-11-28T01:36:13.986000Z",
"spacegroup": 2
},
{
"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",
"nsites": 64,
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"elements": [
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],
"chemical_system": "C-H-N-O-S-Sr",
"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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"updated_at": "2021-11-28T01:37:50.493000Z",
"spacegroup": 14
},
{
"id": "mp-690824",
"created_at": "2022-09-04T14:47:17.652251Z",
"structure_string": "Sr2 H12 C8 O14\n1.0\n3.371614 6.628782 0.000000\n-3.371614 6.628782 0.000000\n0.000000 1.158167 8.490536\nSr H C O\n2 12 8 14\ndirect\n0.013754 0.986246 0.250000 Sr\n0.986246 0.013754 0.750000 Sr\n0.487376 0.884363 0.645927 H\n0.115637 0.512624 0.854073 H\n0.512624 0.115637 0.354073 H\n0.884363 0.487376 0.145927 H\n0.407410 0.854556 0.492643 H\n0.145444 0.592590 0.007357 H\n0.592590 0.145444 0.507357 H\n0.854556 0.407410 0.992643 H\n0.553011 0.534904 0.681003 H\n0.465096 0.446989 0.818997 H\n0.446989 0.465096 0.318997 H\n0.534904 0.553011 0.181003 H\n0.028463 0.617024 0.517887 C\n0.382976 0.971537 0.982113 C\n0.971537 0.382976 0.482113 C\n0.617024 0.028463 0.017887 C\n0.983479 0.550825 0.380529 C\n0.449175 0.016521 0.119471 C\n0.016521 0.449175 0.619471 C\n0.550825 0.983479 0.880529 C\n0.167556 0.596629 0.892284 O\n0.403371 0.832444 0.607716 O\n0.832444 0.403371 0.107716 O\n0.596629 0.167556 0.392284 O\n0.399434 0.600566 0.250000 O\n0.600566 0.399434 0.750000 O\n0.061363 0.762492 0.532733 O\n0.237508 0.938637 0.967267 O\n0.938637 0.237508 0.467267 O\n0.762492 0.061363 0.032733 O\n0.619685 0.962734 0.737001 O\n0.037266 0.380315 0.762999 O\n0.380315 0.037266 0.262999 O\n0.962734 0.619685 0.237001 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "C-H-O-Sr",
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"volume": 379.5217662888092,
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"id": "mp-655027",
"created_at": "2022-09-04T14:44:12.018011Z",
"structure_string": "Sr4 H24 C8 O24\n1.0\n7.620061 0.000000 0.000000\n0.000000 8.048821 0.000000\n0.000000 0.000000 11.449251\nSr H C O\n4 24 8 24\ndirect\n0.373218 0.234623 0.545770 Sr\n0.626782 0.734623 0.954230 Sr\n0.126782 0.765377 0.045770 Sr\n0.873218 0.265377 0.454230 Sr\n0.315200 0.363386 0.158355 H\n0.457609 0.670640 0.548432 H\n0.309376 0.160805 0.932092 H\n0.553873 0.312915 0.293343 H\n0.184800 0.636614 0.658354 H\n0.815200 0.136614 0.841646 H\n0.853390 0.675557 0.770956 H\n0.594073 0.618348 0.339865 H\n0.353390 0.824443 0.229044 H\n0.690624 0.660805 0.567908 H\n0.190624 0.839195 0.432092 H\n0.146610 0.175557 0.729044 H\n0.905927 0.381652 0.839865 H\n0.646610 0.324443 0.270956 H\n0.684800 0.863386 0.341645 H\n0.094073 0.881652 0.660135 H\n0.809376 0.339195 0.067908 H\n0.946127 0.687085 0.793343 H\n0.446127 0.812915 0.206657 H\n0.405927 0.118348 0.160135 H\n0.542391 0.170640 0.951568 H\n0.042391 0.329360 0.048432 H\n0.053873 0.187085 0.706657 H\n0.957609 0.829360 0.451568 H\n0.419420 0.118172 0.987735 C\n0.580580 0.618172 0.512265 C\n0.919420 0.381828 0.012265 C\n0.177912 0.530270 0.259099 C\n0.080580 0.881828 0.487735 C\n0.677912 0.969730 0.740901 C\n0.322088 0.469730 0.759099 C\n0.822088 0.030270 0.240901 C\n0.341035 0.570507 0.851768 O\n0.076773 0.048391 0.506219 O\n0.258429 0.273145 0.344346 O\n0.100848 0.666112 0.260951 O\n0.600848 0.833888 0.739049 O\n0.106647 0.793540 0.602419 O\n0.158965 0.429493 0.351768 O\n0.576773 0.451609 0.493781 O\n0.841035 0.929493 0.148232 O\n0.658965 0.070507 0.648232 O\n0.223060 0.511804 0.668982 O\n0.741571 0.773145 0.155654 O\n0.423227 0.951609 0.006219 O\n0.606647 0.706460 0.397581 O\n0.776940 0.011804 0.831018 O\n0.758429 0.226855 0.655654 O\n0.241571 0.726855 0.844346 O\n0.899152 0.166112 0.239049 O\n0.723060 0.988196 0.331018 O\n0.393353 0.206460 0.102419 O\n0.893353 0.293540 0.897581 O\n0.923227 0.548391 0.993781 O\n0.399152 0.333888 0.760951 O\n0.276940 0.488196 0.168982 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sr",
"density": 2.0212322855995484,
"density_atomic": 0.08544437096470003,
"volume": 702.2112670802859,
"volume_molar": 7.0480251560257265,
"formula_full": "Sr4 H24 C8 O24",
"formula_reduced": "SrH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -349.28082747,
"energy_per_atom": -5.8213471245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.79282747,
"band_gap": 3.3466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.346000Z",
"spacegroup": 19
}
]
}