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{
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{
"id": "mp-1247124",
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{
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"structure_string": "Li40 B8 O32\n1.0\n4.960694 0.000000 0.000000\n0.000000 8.644079 0.000000\n0.000000 0.000000 15.180502\nLi B O\n40 8 32\ndirect\n0.918475 0.944425 0.435628 Li\n0.581525 0.944425 0.935628 Li\n0.399846 0.924354 0.751323 Li\n0.100154 0.924354 0.251323 Li\n0.087682 0.840160 0.004037 Li\n0.412318 0.840160 0.504037 Li\n0.896286 0.827333 0.827783 Li\n0.603714 0.827333 0.327783 Li\n0.422838 0.798564 0.139580 Li\n0.077162 0.798564 0.639580 Li\n0.922838 0.701436 0.139580 Li\n0.577162 0.701436 0.639580 Li\n0.396286 0.672667 0.827783 Li\n0.103714 0.672667 0.327783 Li\n0.587682 0.659840 0.004037 Li\n0.912318 0.659840 0.504037 Li\n0.600154 0.575646 0.251323 Li\n0.899846 0.575646 0.751323 Li\n0.081525 0.555575 0.935628 Li\n0.418475 0.555575 0.435628 Li\n0.918475 0.444425 0.064372 Li\n0.581525 0.444425 0.564372 Li\n0.100154 0.424354 0.248677 Li\n0.399846 0.424354 0.748677 Li\n0.412318 0.340160 0.995963 Li\n0.087682 0.340160 0.495963 Li\n0.603714 0.327333 0.172217 Li\n0.896286 0.327333 0.672217 Li\n0.422838 0.298564 0.360420 Li\n0.077162 0.298564 0.860420 Li\n0.922838 0.201436 0.360420 Li\n0.577162 0.201436 0.860420 Li\n0.396286 0.172667 0.672217 Li\n0.103714 0.172667 0.172217 Li\n0.587682 0.159840 0.495963 Li\n0.912318 0.159840 0.995963 Li\n0.899846 0.075646 0.748677 Li\n0.600154 0.075646 0.248677 Li\n0.081525 0.055575 0.564372 Li\n0.418475 0.055575 0.064372 Li\n0.824755 0.959864 0.125031 B\n0.675245 0.959864 0.625031 B\n0.324755 0.540136 0.125031 B\n0.175245 0.540136 0.625031 B\n0.824755 0.459864 0.374969 B\n0.675245 0.459864 0.874969 B\n0.324755 0.040136 0.374969 B\n0.175245 0.040136 0.874969 B\n0.125110 0.953985 0.120414 O\n0.374890 0.953985 0.620414 O\n0.735270 0.877320 0.209005 O\n0.764730 0.877320 0.709005 O\n0.699460 0.875988 0.048230 O\n0.800540 0.875988 0.548230 O\n0.234624 0.871700 0.373215 O\n0.265376 0.871700 0.873215 O\n0.734624 0.628300 0.373215 O\n0.765376 0.628300 0.873215 O\n0.199460 0.624012 0.048230 O\n0.300540 0.624012 0.548230 O\n0.264730 0.622680 0.709005 O\n0.235270 0.622680 0.209005 O\n0.625110 0.546015 0.120414 O\n0.874890 0.546015 0.620414 O\n0.125110 0.453985 0.379586 O\n0.374890 0.453985 0.879586 O\n0.764730 0.377320 0.790995 O\n0.735270 0.377320 0.290995 O\n0.800540 0.375988 0.951770 O\n0.699460 0.375988 0.451770 O\n0.234624 0.371700 0.126785 O\n0.265376 0.371700 0.626785 O\n0.765376 0.128300 0.626785 O\n0.734624 0.128300 0.126785 O\n0.199460 0.124012 0.451770 O\n0.300540 0.124012 0.951770 O\n0.264730 0.122680 0.790995 O\n0.235270 0.122680 0.290995 O\n0.625110 0.046015 0.379586 O\n0.874890 0.046015 0.879586 O\n",
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"formula_full": "Li40 B8 O32",
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{
"id": "mp-697030",
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"structure_string": "Mg2 H6 Ru1\n1.0\n0.000000 3.321122 3.321122\n3.321122 0.000000 3.321122\n3.321122 3.321122 0.000000\nMg H Ru\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.746779 0.746779 0.253221 H\n0.253221 0.746779 0.253221 H\n0.746779 0.253221 0.253221 H\n0.253221 0.253221 0.746779 H\n0.746779 0.253221 0.746779 H\n0.253221 0.746779 0.746779 H\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "mp-1077353",
"created_at": "2022-09-04T14:42:29.209857Z",
"structure_string": "Ti2 H4\n1.0\n3.946546 0.000000 0.000000\n0.000000 3.946546 0.000000\n0.000000 0.000000 3.135909\nTi H\n2 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.826573 0.173427 0.500000 H\n0.173427 0.826573 0.500000 H\n0.326573 0.326573 0.000000 H\n0.673427 0.673427 0.000000 H\n",
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{
"id": "mp-1104066",
"created_at": "2022-09-04T14:40:06.219871Z",
"structure_string": "Tb1 B12\n1.0\n0.000000 3.754459 3.754459\n3.754459 0.000000 3.754459\n3.754459 3.754459 0.000000\nTb B\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.837611 B\n0.162389 0.500000 0.837611 B\n0.500000 0.162389 0.837611 B\n0.162389 0.837611 0.500000 B\n0.500000 0.837611 0.500000 B\n0.500000 0.837611 0.162389 B\n0.837611 0.162389 0.500000 B\n0.837611 0.500000 0.162389 B\n0.837611 0.500000 0.500000 B\n0.500000 0.500000 0.162389 B\n0.500000 0.162389 0.500000 B\n0.162389 0.500000 0.500000 B\n",
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{
"id": "mp-570218",
"created_at": "2022-09-04T14:47:15.372368Z",
"structure_string": "Li12 Be12 H36\n1.0\n6.165801 0.000000 0.000000\n0.000000 6.054225 0.000000\n0.000000 1.762263 13.094134\nLi Be H\n12 12 36\ndirect\n0.117779 0.239264 0.406844 Li\n0.619010 0.010488 0.747726 Li\n0.880990 0.010488 0.247726 Li\n0.127597 0.747222 0.100970 Li\n0.872403 0.252778 0.899030 Li\n0.119010 0.989512 0.752274 Li\n0.380990 0.989512 0.252274 Li\n0.372403 0.747222 0.600970 Li\n0.882221 0.760736 0.593156 Li\n0.627597 0.252778 0.399030 Li\n0.382221 0.239264 0.906844 Li\n0.617779 0.760736 0.093156 Li\n0.406732 0.228483 0.587739 Be\n0.165697 0.775827 0.408244 Be\n0.834303 0.224173 0.591756 Be\n0.906732 0.771517 0.912261 Be\n0.334303 0.775827 0.908244 Be\n0.593268 0.771517 0.412261 Be\n0.665697 0.224173 0.091756 Be\n0.617648 0.565680 0.813780 Be\n0.882352 0.565680 0.313780 Be\n0.093268 0.228483 0.087739 Be\n0.382352 0.434320 0.186220 Be\n0.117648 0.434320 0.686220 Be\n0.116998 0.292501 0.781198 H\n0.880082 0.292371 0.115941 H\n0.304434 0.422498 0.619866 H\n0.355792 0.027204 0.651546 H\n0.381309 0.668409 0.194023 H\n0.620313 0.026033 0.158721 H\n0.644208 0.972796 0.348454 H\n0.368853 0.802698 0.010157 H\n0.618691 0.331591 0.805977 H\n0.379687 0.973967 0.841279 H\n0.376558 0.225253 0.482110 H\n0.695566 0.577502 0.380134 H\n0.876558 0.774747 0.017890 H\n0.804434 0.577502 0.880134 H\n0.619918 0.292371 0.615941 H\n0.564368 0.424333 0.117517 H\n0.616998 0.707499 0.718802 H\n0.435632 0.575667 0.882483 H\n0.144208 0.027204 0.151546 H\n0.868853 0.197302 0.489843 H\n0.380082 0.707629 0.384059 H\n0.123442 0.225253 0.982110 H\n0.118691 0.668409 0.694023 H\n0.883002 0.707499 0.218802 H\n0.935632 0.424333 0.617517 H\n0.120313 0.973967 0.341279 H\n0.881309 0.331591 0.305977 H\n0.131147 0.802698 0.510157 H\n0.855792 0.972796 0.848454 H\n0.383002 0.292501 0.281198 H\n0.195566 0.422498 0.119866 H\n0.119918 0.707629 0.884059 H\n0.631147 0.197302 0.989843 H\n0.064368 0.575667 0.382483 H\n0.623442 0.774747 0.517890 H\n0.879687 0.026033 0.658721 H\n",
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{
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"structure_string": "Al2 B2 O6\n1.0\n4.813356 -2.252739 0.000000\n4.813356 2.252739 0.000000\n3.759033 0.000000 3.756714\nAl B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.057904 0.750000 0.442096 O\n0.750000 0.442096 0.057904 O\n0.557904 0.942096 0.250000 O\n0.942096 0.250000 0.557904 O\n0.250000 0.557904 0.942096 O\n0.442096 0.057904 0.750000 O\n",
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"formula_full": "Al2 B2 O6",
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{
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{
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"structure_string": "Si12 N12 O6\n1.0\n2.337805 4.086295 0.000000\n-2.337805 4.086295 0.000000\n0.000000 0.021432 12.796257\nSi N O\n12 12 6\ndirect\n0.315006 0.328164 0.519917 Si\n0.671836 0.684994 0.980083 Si\n0.684994 0.671836 0.480083 Si\n0.328164 0.315006 0.019917 Si\n0.313255 0.331620 0.813619 Si\n0.668380 0.686745 0.686381 Si\n0.686745 0.668380 0.186381 Si\n0.331620 0.313255 0.313619 Si\n0.998690 0.003623 0.852879 Si\n0.996377 0.001310 0.647121 Si\n0.001310 0.996377 0.147121 Si\n0.003623 0.998690 0.352879 Si\n0.993864 0.708829 0.752162 N\n0.340602 0.019651 0.417022 N\n0.980349 0.659398 0.082978 N\n0.291171 0.006136 0.747838 N\n0.006136 0.291171 0.247838 N\n0.708829 0.993864 0.252162 N\n0.952866 0.371436 0.585247 N\n0.628564 0.047134 0.914753 N\n0.047134 0.628564 0.414753 N\n0.371436 0.952866 0.085247 N\n0.019651 0.340602 0.917022 N\n0.659398 0.980349 0.582978 N\n0.655083 0.332931 0.418173 O\n0.667069 0.344917 0.081827 O\n0.344917 0.667069 0.581827 O\n0.667798 0.332202 0.750000 O\n0.332202 0.667798 0.250000 O\n0.332931 0.655083 0.918173 O\n",
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{
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"structure_string": "Mn4 B8 H32\n1.0\n-3.796637 3.796637 6.221536\n3.796637 -3.796637 6.221536\n3.796637 3.796637 -6.221536\nMn B H\n4 8 32\ndirect\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.147386 0.875000 0.772386 B\n0.647386 0.875000 0.272386 B\n0.125000 0.897386 0.272386 B\n0.625000 0.352614 0.227614 B\n0.602614 0.375000 0.727614 B\n0.102614 0.375000 0.227614 B\n0.125000 0.397386 0.772386 B\n0.625000 0.852614 0.727614 B\n0.132986 0.948092 0.670257 H\n0.632986 0.962729 0.184894 H\n0.198092 0.882986 0.170257 H\n0.698092 0.527836 0.315106 H\n0.617014 0.301908 0.829743 H\n0.117014 0.287271 0.315106 H\n0.551908 0.367014 0.329743 H\n0.051908 0.722164 0.184894 H\n0.777836 0.448092 0.815106 H\n0.277836 0.462729 0.329743 H\n0.212729 0.382986 0.684894 H\n0.712729 0.027836 0.829743 H\n0.972164 0.801908 0.684894 H\n0.472164 0.787271 0.170257 H\n0.537271 0.867014 0.815106 H\n0.037271 0.222164 0.670257 H\n0.248041 0.748423 0.741562 H\n0.748041 0.006479 0.499618 H\n0.998423 0.998041 0.241562 H\n0.498423 0.256861 0.000382 H\n0.501959 0.501577 0.758438 H\n0.001959 0.243521 0.000382 H\n0.751577 0.251959 0.258438 H\n0.251577 0.993139 0.499618 H\n0.506861 0.248423 0.500382 H\n0.006861 0.506479 0.258438 H\n0.256479 0.498041 0.999618 H\n0.756479 0.756861 0.758438 H\n0.243139 0.001577 0.999618 H\n0.743139 0.743521 0.241562 H\n0.493521 0.751959 0.500382 H\n0.993521 0.493139 0.741562 H\n",
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],
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"density": 1.56691213722985,
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"formula_full": "Mn4 B8 H32",
"formula_reduced": "Mn(BH4)2",
"formula_anonymous": "AB2C8",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:35.715000Z",
"spacegroup": 142
},
{
"id": "mp-980193",
"created_at": "2022-09-04T14:45:14.432455Z",
"structure_string": "Ti2 H4 Pd1\n1.0\n-1.469443 1.469443 6.609014\n1.469443 -1.469443 6.609014\n1.469443 1.469443 -6.609014\nTi H Pd\n2 4 1\ndirect\n0.345598 0.345598 0.000000 Ti\n0.654402 0.654402 0.000000 Ti\n0.867721 0.867721 0.000000 H\n0.132279 0.132279 0.000000 H\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"H",
"Pd"
],
"chemical_system": "H-Pd-Ti",
"density": 5.997988288928956,
"density_atomic": 0.12262976277154634,
"volume": 57.082390455575464,
"volume_molar": 4.9108312891536565,
"formula_full": "Ti2 H4 Pd1",
"formula_reduced": "Ti2H4Pd",
"formula_anonymous": "AB2C4",
"energy": -37.10854508,
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"energy_above_hull": null,
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"energy_uncorrected": -37.10854508,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.242000Z",
"spacegroup": 139
},
{
"id": "mp-626553",
"created_at": "2022-09-04T14:42:21.133759Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.247350 0.000000 0.000000\n0.422729 6.487845 0.000000\n0.148171 0.330655 10.864573\nCa H O\n2 32 20\ndirect\n0.981924 0.979318 0.761081 Ca\n0.029870 0.999635 0.232782 Ca\n0.286237 0.230394 0.653378 H\n0.424582 0.023070 0.627635 H\n0.614734 0.751581 0.661219 H\n0.681652 0.868353 0.535502 H\n0.025267 0.535492 0.636868 H\n0.146665 0.690847 0.549537 H\n0.729277 0.365793 0.656455 H\n0.862440 0.291521 0.537609 H\n0.383449 0.719993 0.138647 H\n0.310653 0.874807 0.022893 H\n0.644352 0.280640 0.157582 H\n0.705614 0.123519 0.049935 H\n0.294239 0.383464 0.143693 H\n0.049011 0.452471 0.126517 H\n0.733760 0.624461 0.151435 H\n0.893928 0.695605 0.043573 H\n0.619493 0.719538 0.357360 H\n0.578282 0.960932 0.352225 H\n0.376053 0.287535 0.349466 H\n0.284784 0.138073 0.454570 H\n0.714413 0.378924 0.357252 H\n0.976657 0.352541 0.344147 H\n0.033594 0.642240 0.372984 H\n0.294154 0.631623 0.359609 H\n0.548284 0.038239 0.884153 H\n0.634243 0.270602 0.876610 H\n0.266482 0.150005 0.856925 H\n0.406879 0.774449 0.865040 H\n0.025991 0.574287 0.864048 H\n0.762389 0.605249 0.866733 H\n0.154934 0.303822 0.945232 H\n0.364326 0.554023 0.710862 H\n0.279874 0.098011 0.613515 O\n0.662447 0.886191 0.627028 O\n0.121820 0.652338 0.638035 O\n0.872382 0.308708 0.628769 O\n0.302317 0.853774 0.116237 O\n0.725098 0.145125 0.138914 O\n0.152226 0.329125 0.120802 O\n0.880498 0.679087 0.135065 O\n0.685669 0.852198 0.379764 O\n0.302696 0.154508 0.363940 O\n0.852659 0.290784 0.382355 O\n0.158666 0.720276 0.388555 O\n0.682941 0.118441 0.887552 O\n0.324770 0.907297 0.875174 O\n0.909578 0.677404 0.882067 O\n0.161248 0.274473 0.856209 O\n0.522790 0.523703 0.719077 O\n0.514221 0.500721 0.188233 O\n0.503585 0.504999 0.325861 O\n0.561856 0.517164 0.853458 O\n",
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"elements": [
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"H",
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],
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"density": 1.6305115850847476,
"density_atomic": 0.12262663032582281,
"volume": 440.36111778102605,
"volume_molar": 4.9109567342745875,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.72573935,
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"updated_at": "2021-11-28T01:35:50.511000Z",
"spacegroup": 1
}
]
}