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{
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{
"id": "mp-642654",
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"structure_string": "Sr2 H4 O6\n1.0\n3.792734 0.000000 0.000000\n0.000000 5.851274 0.000000\n0.000000 0.000000 6.575454\nSr H O\n2 4 6\ndirect\n0.500000 0.641353 0.745965 Sr\n0.500000 0.358647 0.245965 Sr\n0.711734 0.118266 0.829404 H\n0.288266 0.118266 0.829404 H\n0.288266 0.881734 0.329404 H\n0.711734 0.881734 0.329404 H\n0.500000 0.215899 0.869486 O\n0.500000 0.784101 0.369486 O\n0.000000 0.930025 0.763687 O\n0.000000 0.069975 0.263687 O\n0.000000 0.436250 0.525707 O\n0.000000 0.563750 0.025707 O\n",
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"formula_full": "Sr2 H4 O6",
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"spacegroup": 26
},
{
"id": "mp-625836",
"created_at": "2022-09-04T14:46:42.707719Z",
"structure_string": "Sr2 H8 O12\n1.0\n4.550569 3.963715 0.000000\n-4.550569 3.963715 0.000000\n0.000000 0.319941 6.108228\nSr H O\n2 8 12\ndirect\n0.802281 0.184319 0.259631 Sr\n0.184319 0.802281 0.759631 Sr\n0.621144 0.995104 0.734638 H\n0.002385 0.316163 0.757583 H\n0.316163 0.002385 0.257583 H\n0.995104 0.621144 0.234638 H\n0.393293 0.292643 0.918991 H\n0.292643 0.393293 0.418991 H\n0.807866 0.659279 0.555734 H\n0.659279 0.807866 0.055734 H\n0.820985 0.834621 0.530921 O\n0.074701 0.233023 0.883656 O\n0.233023 0.074701 0.383656 O\n0.834621 0.820985 0.030921 O\n0.604430 0.904266 0.588078 O\n0.273264 0.399138 0.917936 O\n0.399138 0.273264 0.417936 O\n0.904266 0.604430 0.088078 O\n0.446790 0.910131 0.072709 O\n0.107031 0.547495 0.426573 O\n0.547495 0.107031 0.926573 O\n0.910131 0.446790 0.572709 O\n",
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"volume": 220.35015444877178,
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"formula_full": "Sr2 H8 O12",
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"updated_at": "2021-11-28T01:37:48.604000Z",
"spacegroup": 9
},
{
"id": "mp-1179405",
"created_at": "2022-09-04T14:39:21.734407Z",
"structure_string": "Sr2 H8 O12\n1.0\n2.969565 4.354063 0.000000\n-2.969565 4.354063 0.000000\n0.000000 2.435179 9.087164\nSr H O\n2 8 12\ndirect\n0.900483 0.178412 0.720030 Sr\n0.178412 0.900483 0.220030 Sr\n0.145381 0.332845 0.942777 H\n0.452466 0.881099 0.854161 H\n0.567959 0.875591 0.686420 H\n0.875591 0.567959 0.186420 H\n0.332845 0.145381 0.442777 H\n0.881099 0.452466 0.354161 H\n0.351186 0.826647 0.506695 H\n0.826647 0.351186 0.006695 H\n0.018407 0.222169 0.976719 O\n0.869698 0.670934 0.595689 O\n0.670934 0.869698 0.095689 O\n0.222169 0.018407 0.476719 O\n0.442916 0.998164 0.757933 O\n0.021729 0.638272 0.702582 O\n0.638272 0.021729 0.202582 O\n0.998164 0.442916 0.257933 O\n0.516041 0.488136 0.519212 O\n0.450053 0.406903 0.911817 O\n0.406903 0.450053 0.411817 O\n0.488136 0.516041 0.019212 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09362175426757391,
"volume": 234.98811971759588,
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"formula_full": "Sr2 H8 O12",
"formula_reduced": "Sr(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -120.26358295,
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"updated_at": "2021-11-28T01:34:34.207000Z",
"spacegroup": 9
},
{
"id": "mp-625812",
"created_at": "2022-09-04T14:46:58.506825Z",
"structure_string": "Sr2 H8 O12\n1.0\n4.376090 3.915384 0.000000\n-4.376090 3.915384 0.000000\n0.000000 0.090646 6.057245\nSr H O\n2 8 12\ndirect\n0.807568 0.192432 0.250000 Sr\n0.192432 0.807568 0.750000 Sr\n0.680212 0.999831 0.745526 H\n0.000169 0.319788 0.754474 H\n0.319788 0.000169 0.254474 H\n0.999831 0.680212 0.245526 H\n0.710460 0.604635 0.576497 H\n0.604635 0.710460 0.076497 H\n0.289540 0.395365 0.423503 H\n0.395365 0.289540 0.923503 H\n0.767967 0.931930 0.610728 O\n0.068070 0.232033 0.889272 O\n0.232033 0.068070 0.389272 O\n0.931930 0.767967 0.110728 O\n0.600376 0.731848 0.561473 O\n0.268152 0.399624 0.938527 O\n0.399624 0.268152 0.438527 O\n0.731848 0.600376 0.061473 O\n0.458936 0.909578 0.085984 O\n0.090422 0.541064 0.414016 O\n0.541064 0.090422 0.914016 O\n0.909578 0.458936 0.585984 O\n",
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"volume": 207.57055321399244,
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"formula_full": "Sr2 H8 O12",
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"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:37:45.531000Z",
"spacegroup": 15
},
{
"id": "mp-625871",
"created_at": "2022-09-04T14:40:23.045628Z",
"structure_string": "Sr2 H8 O12\n1.0\n2.926485 4.223959 0.000000\n-2.926485 4.223959 0.000000\n0.000000 2.737404 8.980505\nSr H O\n2 8 12\ndirect\n0.883755 0.113373 0.738809 Sr\n0.113373 0.883755 0.238809 Sr\n0.100554 0.415662 0.942637 H\n0.300795 0.011321 0.887007 H\n0.644001 0.822749 0.615020 H\n0.822749 0.644001 0.115020 H\n0.415662 0.100554 0.442637 H\n0.011321 0.300795 0.387007 H\n0.354440 0.802989 0.512598 H\n0.802989 0.354440 0.012598 H\n0.017348 0.262923 0.984586 O\n0.841759 0.791093 0.565174 O\n0.791093 0.841759 0.065174 O\n0.262923 0.017348 0.484586 O\n0.412787 0.932750 0.797511 O\n0.991067 0.606055 0.687562 O\n0.606055 0.991067 0.187562 O\n0.932750 0.412787 0.297511 O\n0.501678 0.479613 0.538750 O\n0.415968 0.552809 0.904380 O\n0.552809 0.415968 0.404380 O\n0.479613 0.501678 0.038750 O\n",
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"volume": 222.02237863408607,
"volume_molar": 6.0775000727476485,
"formula_full": "Sr2 H8 O12",
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"energy": -117.55181376999998,
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"spacegroup": 9
},
{
"id": "mp-625821",
"created_at": "2022-09-04T14:43:09.893131Z",
"structure_string": "Sr2 H8 O12\n1.0\n3.006297 4.120636 0.000000\n-3.006297 4.120636 0.000000\n0.000000 1.671844 8.366406\nSr H O\n2 8 12\ndirect\n0.833490 0.166510 0.750000 Sr\n0.166510 0.833490 0.250000 Sr\n0.686174 0.723143 0.553017 H\n0.276857 0.313826 0.946983 H\n0.313826 0.276857 0.446983 H\n0.723143 0.686174 0.053017 H\n0.387499 0.792198 0.869384 H\n0.792198 0.387499 0.369384 H\n0.207802 0.612501 0.630616 H\n0.612501 0.207802 0.130616 H\n0.844217 0.816042 0.542246 O\n0.183958 0.155783 0.957754 O\n0.155783 0.183958 0.457754 O\n0.816042 0.844217 0.042246 O\n0.994860 0.653600 0.678474 O\n0.346400 0.005140 0.821526 O\n0.005140 0.346400 0.321526 O\n0.653600 0.994860 0.178474 O\n0.452354 0.510984 0.919858 O\n0.489016 0.547646 0.580142 O\n0.547646 0.489016 0.080142 O\n0.510984 0.452354 0.419858 O\n",
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},
{
"id": "mp-753175",
"created_at": "2022-09-04T14:45:35.792741Z",
"structure_string": "Sr2 H4 Se4 O12\n1.0\n5.993674 0.000000 0.000000\n-2.066855 7.065956 0.000000\n-1.930056 -1.604364 7.543334\nSr H Se O\n2 4 4 12\ndirect\n0.333146 0.720710 0.553528 Sr\n0.666854 0.279290 0.446472 Sr\n0.055317 0.946775 0.300276 H\n0.252182 0.959432 0.046762 H\n0.747818 0.040568 0.953238 H\n0.944683 0.053225 0.699724 H\n0.075722 0.296620 0.147273 Se\n0.354638 0.247529 0.769459 Se\n0.645362 0.752471 0.230541 Se\n0.924278 0.703380 0.852727 Se\n0.240363 0.863771 0.940722 O\n0.023837 0.175886 0.662873 O\n0.028767 0.411336 0.326195 O\n0.449812 0.445857 0.684398 O\n0.215476 0.133439 0.217984 O\n0.560018 0.913461 0.350648 O\n0.439982 0.086539 0.649352 O\n0.784524 0.866561 0.782016 O\n0.550188 0.554143 0.315602 O\n0.971233 0.588664 0.673805 O\n0.976163 0.824114 0.337127 O\n0.759637 0.136229 0.059278 O\n",
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"volume_molar": 8.744915263307666,
"formula_full": "Sr2 H4 Se4 O12",
"formula_reduced": "SrH2(SeO3)2",
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"spacegroup": 2
},
{
"id": "mp-978856",
"created_at": "2022-09-04T14:44:02.463150Z",
"structure_string": "Sr1 H3\n1.0\n0.000000 2.844542 2.844542\n2.844542 0.000000 2.844542\n2.844542 2.844542 0.000000\nSr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
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"volume": 46.03276344977934,
"volume_molar": 6.930394526658859,
"formula_full": "Sr1 H3",
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"formula_anonymous": "AB3",
"energy": -12.46328899,
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"updated_at": "2021-11-28T01:36:33.797000Z",
"spacegroup": 225
},
{
"id": "mp-736390",
"created_at": "2022-09-04T14:46:37.875064Z",
"structure_string": "Sr4 H12 C12 O28\n1.0\n17.048411 0.000000 0.000000\n0.000000 5.805519 0.000000\n0.000000 4.965809 6.360370\nSr H C O\n4 12 12 28\ndirect\n0.081519 0.856800 0.378965 Sr\n0.418481 0.856800 0.878965 Sr\n0.918481 0.143200 0.621035 Sr\n0.581519 0.143200 0.121035 Sr\n0.430737 0.243824 0.281525 H\n0.069263 0.243824 0.781525 H\n0.569263 0.756176 0.718475 H\n0.930737 0.756176 0.218475 H\n0.396025 0.172519 0.128791 H\n0.103975 0.172519 0.628791 H\n0.603975 0.827481 0.871209 H\n0.896025 0.827481 0.371209 H\n0.254159 0.356228 0.644832 H\n0.245841 0.356228 0.144832 H\n0.745841 0.643772 0.355168 H\n0.754159 0.643772 0.855168 H\n0.261885 0.945588 0.129541 C\n0.238115 0.945588 0.629541 C\n0.738115 0.054412 0.870459 C\n0.761885 0.054412 0.370459 C\n0.982190 0.509395 0.085205 C\n0.517810 0.509395 0.585205 C\n0.017810 0.490605 0.914795 C\n0.482190 0.490605 0.414795 C\n0.220824 0.688138 0.151338 C\n0.279176 0.688138 0.651338 C\n0.779176 0.311862 0.848662 C\n0.720824 0.311862 0.348662 C\n0.269506 0.541374 0.119466 O\n0.230494 0.541374 0.619466 O\n0.730494 0.458626 0.880534 O\n0.769506 0.458626 0.380534 O\n0.218968 0.079354 0.174804 O\n0.281032 0.079354 0.674804 O\n0.781032 0.920646 0.825196 O\n0.718968 0.920646 0.325196 O\n0.935943 0.714091 0.358655 O\n0.564057 0.714091 0.858655 O\n0.064057 0.285909 0.641345 O\n0.435943 0.285909 0.141345 O\n0.992162 0.292897 0.276612 O\n0.507838 0.292897 0.776612 O\n0.007838 0.707103 0.723388 O\n0.492162 0.707103 0.223388 O\n0.332681 0.995623 0.074340 O\n0.167319 0.995623 0.574340 O\n0.667319 0.004377 0.925660 O\n0.832681 0.004377 0.425660 O\n0.945397 0.742542 0.017429 O\n0.554603 0.742542 0.517429 O\n0.054603 0.257458 0.982571 O\n0.445397 0.257458 0.482571 O\n0.150805 0.632392 0.196854 O\n0.349195 0.632392 0.696854 O\n0.849195 0.367608 0.803146 O\n0.650805 0.367608 0.303146 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.5182724467622766,
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"volume": 629.516819218138,
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"formula_full": "Sr4 H12 C12 O28",
"formula_reduced": "SrH3C3O7",
"formula_anonymous": "AB3C3D7",
"energy": -397.43851539,
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"updated_at": "2021-11-28T01:37:41.651000Z",
"spacegroup": 14
},
{
"id": "mp-1207079",
"created_at": "2022-09-04T14:43:06.049018Z",
"structure_string": "Sr1 H3 Pd1\n1.0\n3.848555 0.000000 0.000000\n0.000000 3.848555 0.000000\n0.000000 0.000000 3.848555\nSr H Pd\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.740674227761231,
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"volume": 57.00239357617156,
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"formula_full": "Sr1 H3 Pd1",
"formula_reduced": "SrH3Pd",
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"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 221
},
{
"id": "mp-643026",
"created_at": "2022-09-04T14:47:24.604343Z",
"structure_string": "Sr2 H8 Cl4 O4\n1.0\n3.231709 5.924852 0.000000\n-3.231709 5.924852 0.000000\n0.000000 1.796617 6.478096\nSr H Cl O\n2 8 4 4\ndirect\n0.256814 0.743186 0.750000 Sr\n0.743186 0.256814 0.250000 Sr\n0.574199 0.183504 0.880132 H\n0.816496 0.425801 0.619868 H\n0.425801 0.816496 0.119868 H\n0.183504 0.574199 0.380132 H\n0.351164 0.268829 0.049632 H\n0.731171 0.648836 0.450368 H\n0.648836 0.731171 0.950368 H\n0.268829 0.351164 0.549632 H\n0.947721 0.760209 0.153344 Cl\n0.239791 0.052279 0.346656 Cl\n0.052279 0.239791 0.846656 Cl\n0.760209 0.947721 0.653344 Cl\n0.472271 0.309126 0.973689 O\n0.690874 0.527729 0.526311 O\n0.527729 0.690874 0.026311 O\n0.309126 0.472271 0.473689 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.604580846899423,
"density_atomic": 0.07255801211546867,
"volume": 248.07735872579914,
"volume_molar": 8.299759853420982,
"formula_full": "Sr2 H8 Cl4 O4",
"formula_reduced": "SrH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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"updated_at": "2021-11-28T01:38:04.717000Z",
"spacegroup": 15
},
{
"id": "mp-1238063",
"created_at": "2022-09-04T14:43:16.979188Z",
"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",
"nsites": 56,
"nelements": 5,
"elements": [
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"H",
"Ir",
"O",
"F"
],
"chemical_system": "F-H-Ir-O-Sr",
"density": 3.8303234380514763,
"density_atomic": 0.07512584908076612,
"volume": 745.4158679763559,
"volume_molar": 8.016070145877128,
"formula_full": "Sr4 H16 Ir4 O8 F24",
"formula_reduced": "SrH4Ir(OF3)2",
"formula_anonymous": "ABC2D4E6",
"energy": -283.43536226,
"energy_per_atom": -5.061345754642857,
"energy_above_hull": null,
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"energy_uncorrected": -266.85136226,
"band_gap": 0.0232999999999999,
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"total_magnetization": 7.9999995,
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"updated_at": "2021-11-28T01:36:06.715000Z",
"spacegroup": 14
}
]
}