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{
"id": "mp-1179371",
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"structure_string": "Sr1 H16 O10\n1.0\n4.563258 4.437778 0.000000\n-4.563258 4.437778 0.000000\n0.000000 0.143979 6.792341\nSr H O\n1 16 10\ndirect\n0.990011 0.009989 0.000000 Sr\n0.669119 0.664548 0.199587 H\n0.727200 0.850705 0.348733 H\n0.335324 0.325458 0.194313 H\n0.286468 0.094815 0.292177 H\n0.102348 0.713726 0.292475 H\n0.324251 0.671461 0.184238 H\n0.676408 0.340643 0.196214 H\n0.893545 0.301707 0.305973 H\n0.335452 0.330881 0.800413 H\n0.149295 0.272800 0.651267 H\n0.674542 0.664676 0.805687 H\n0.905185 0.713532 0.707823 H\n0.659357 0.323592 0.803786 H\n0.698293 0.106455 0.694027 H\n0.328539 0.675749 0.815762 H\n0.286274 0.897652 0.707525 H\n0.495923 0.503802 0.109932 O\n0.496198 0.504077 0.890068 O\n0.789033 0.755622 0.253812 O\n0.220243 0.224421 0.248599 O\n0.227913 0.784344 0.235293 O\n0.774979 0.229738 0.244261 O\n0.244378 0.210967 0.746188 O\n0.775579 0.779757 0.751401 O\n0.770262 0.225021 0.755739 O\n0.215656 0.772087 0.764707 O\n",
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{
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"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.033569 -0.015654 -0.234637\n-3.030323 5.212060 0.234121\n-0.532551 0.304554 15.394460\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.310542 0.690406 0.366770 Ba\n0.347766 0.653387 0.782027 Ba\n0.668390 0.332794 0.636797 Ba\n0.696521 0.304481 0.905999 Ba\n0.378489 0.622487 0.034475 Ba\n0.628764 0.371173 0.223068 Ba\n0.205431 0.793360 0.173532 Li\n0.023645 0.977144 0.815949 Nb\n0.949706 0.050755 0.183904 Nb\n0.019587 0.980448 0.001250 Ir\n0.657594 0.343214 0.426454 Cl\n0.336422 0.664728 0.574822 Cl\n0.189732 0.283059 0.906718 O\n0.345452 0.137857 0.757728 O\n0.102996 0.395732 0.226769 O\n0.869500 0.655041 0.757971 O\n0.853777 0.140080 0.753030 O\n0.855253 0.714858 0.105162 O\n0.100629 0.901268 0.269847 O\n0.284610 0.145661 0.105209 O\n0.851046 0.147106 0.063473 O\n0.717494 0.807465 0.906770 O\n0.605080 0.896022 0.227087 O\n0.178657 0.824808 0.920188 O\n",
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{
"id": "mp-754669",
"created_at": "2022-09-04T14:44:20.020892Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-2.729870 0.000062 -6.745634\n0.000005 8.517085 -0.000078\n7.474235 0.000068 -6.734018\nLi V P O\n8 4 8 28\ndirect\n0.086450 0.849382 0.262724 Li\n0.586434 0.849392 0.762733 Li\n0.913548 0.349376 0.737276 Li\n0.413571 0.349397 0.237259 Li\n0.315038 0.164266 0.588719 Li\n0.815034 0.164262 0.088697 Li\n0.684971 0.664274 0.411284 Li\n0.184962 0.664261 0.911302 Li\n0.535188 0.497449 0.743278 V\n0.464823 0.997466 0.256715 V\n0.035148 0.497433 0.243332 V\n0.964852 0.997439 0.756671 V\n0.044780 0.182719 0.433739 P\n0.544775 0.182719 0.933736 P\n0.955217 0.682728 0.566264 P\n0.455226 0.682719 0.066263 P\n0.352486 0.790932 0.561346 P\n0.852487 0.790933 0.061350 P\n0.647519 0.290936 0.438648 P\n0.147500 0.290931 0.938650 P\n0.027204 0.315412 0.094940 O\n0.527213 0.315413 0.594938 O\n0.972789 0.815413 0.905060 O\n0.472785 0.815412 0.405059 O\n0.980051 0.699262 0.129092 O\n0.480080 0.699271 0.629092 O\n0.019908 0.199279 0.870905 O\n0.519926 0.199271 0.370905 O\n0.148030 0.036103 0.355958 O\n0.648024 0.036105 0.855953 O\n0.851975 0.536109 0.644032 O\n0.351977 0.536111 0.144041 O\n0.136789 0.334664 0.360671 O\n0.636788 0.334674 0.860617 O\n0.863223 0.834673 0.639360 O\n0.363219 0.834684 0.139371 O\n0.968937 0.684513 0.409187 O\n0.468939 0.684511 0.909187 O\n0.031068 0.184499 0.590818 O\n0.531064 0.184510 0.090815 O\n0.728754 0.442104 0.357635 O\n0.228764 0.442103 0.857643 O\n0.271246 0.942103 0.642360 O\n0.771245 0.942106 0.142363 O\n0.825309 0.171021 0.427706 O\n0.325289 0.171012 0.927708 O\n0.174699 0.671013 0.572300 O\n0.674703 0.671009 0.072301 O\n",
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"formula_full": "Li8 V4 P8 O28",
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"spacegroup": 4
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{
"id": "mp-1182020",
"created_at": "2022-09-04T14:43:52.139264Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.353533 0.000000 0.000000\n0.258100 6.358876 0.000000\n1.084692 2.390179 11.621722\nCa H O\n2 32 20\ndirect\n0.037723 0.036090 0.516246 Ca\n0.991118 0.965666 0.985633 Ca\n0.291133 0.080924 0.713649 H\n0.368523 0.284115 0.611314 H\n0.644048 0.926081 0.662485 H\n0.656520 0.722853 0.600217 H\n0.074961 0.604338 0.618851 H\n0.322263 0.643160 0.600347 H\n0.956321 0.317993 0.664067 H\n0.723549 0.382585 0.610491 H\n0.299933 0.958442 0.147616 H\n0.342138 0.721050 0.112202 H\n0.714684 0.066618 0.198322 H\n0.670821 0.267655 0.096000 H\n0.042950 0.280396 0.141851 H\n0.283554 0.371725 0.112850 H\n0.834421 0.665563 0.190811 H\n0.693365 0.614080 0.094687 H\n0.593116 0.741859 0.401209 H\n0.725320 0.041433 0.360265 H\n0.240016 0.192107 0.291030 H\n0.427403 0.056093 0.355504 H\n0.726354 0.401000 0.406134 H\n0.969084 0.438278 0.376088 H\n0.149158 0.727734 0.290095 H\n0.261306 0.618140 0.398774 H\n0.742211 0.171268 0.792938 H\n0.571164 0.030814 0.874297 H\n0.412720 0.734751 0.914719 H\n0.297652 0.109390 0.863900 H\n0.736379 0.626209 0.888575 H\n0.881331 0.729514 0.779194 H\n0.272590 0.408913 0.913008 H\n0.039833 0.455339 0.879844 H\n0.538291 0.542181 0.564931 O\n0.478098 0.536266 0.063020 O\n0.534766 0.578963 0.437844 O\n0.478220 0.582973 0.935763 O\n0.264423 0.168497 0.633982 O\n0.744815 0.832648 0.627694 O\n0.177973 0.712285 0.619590 O\n0.822354 0.262196 0.648966 O\n0.232890 0.826490 0.139264 O\n0.772740 0.149960 0.119781 O\n0.192882 0.249143 0.155208 O\n0.836721 0.666291 0.108843 O\n0.641583 0.942929 0.330604 O\n0.286140 0.135831 0.370033 O\n0.861649 0.320969 0.390710 O\n0.118036 0.660854 0.372780 O\n0.708605 0.103280 0.874934 O\n0.316731 0.961529 0.851173 O\n0.886363 0.667770 0.861610 O\n0.145871 0.333886 0.899738 O\n",
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"formula_full": "Ca2 H32 O20",
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{
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{
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{
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{
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O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 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O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
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"elements": [
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],
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"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
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"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-1234718",
"created_at": "2022-09-04T14:45:08.714091Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.202190 2.360823 4.498817\n5.007964 -2.178931 5.599118\n4.245801 2.621074 -6.097530\nMg Al H O\n1 4 12 12\ndirect\n0.319944 0.165914 0.026080 Mg\n0.442531 0.821642 0.271395 Al\n0.594164 0.168371 0.779998 Al\n0.930384 0.657542 0.612339 Al\n0.038905 0.328068 0.410911 Al\n0.023741 0.942567 0.548049 H\n0.986777 0.970458 0.263546 H\n0.615763 0.515838 0.928435 H\n0.364786 0.430136 0.019831 H\n0.190719 0.663908 0.472064 H\n0.803984 0.307220 0.554769 H\n0.289227 0.100742 0.277119 H\n0.659305 0.853631 0.702844 H\n0.513318 0.880741 0.009228 H\n0.317523 0.346756 0.898442 H\n0.178139 0.416029 0.133898 H\n0.809816 0.608825 0.836480 H\n0.953592 0.919017 0.615922 O\n0.128173 0.096035 0.437886 O\n0.514753 0.413643 0.748918 O\n0.484388 0.602859 0.303975 O\n0.026122 0.570693 0.415563 O\n0.866509 0.389873 0.517125 O\n0.455370 0.073911 0.306682 O\n0.505329 0.911272 0.579887 O\n0.409648 0.770340 0.987692 O\n0.636258 0.164393 0.029353 O\n0.033739 0.272540 0.025242 O\n0.960780 0.720295 0.898507 O\n",
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],
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"formula_full": "Mg1 Al4 H12 O12",
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{
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"created_at": "2022-09-04T14:43:51.318476Z",
"structure_string": "Ba2 Ni4 As4 O16\n1.0\n-2.170958 -4.281739 1.483998\n4.816052 0.009454 7.072736\n-7.430364 4.281732 1.484000\nBa Ni As O\n2 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.493528 0.331176 Ni\n0.000000 0.506472 0.168824 Ni\n0.000000 0.493528 0.831176 Ni\n0.500000 0.506472 0.668824 Ni\n0.500000 0.716896 0.072299 As\n0.000000 0.716896 0.572299 As\n0.500000 0.283104 0.927701 As\n0.000000 0.283104 0.427701 As\n0.500000 0.072660 0.857553 O\n0.000000 0.072660 0.357553 O\n0.500000 0.927340 0.142447 O\n0.000000 0.927340 0.642447 O\n0.672158 0.651424 0.887451 O\n0.172158 0.651424 0.387451 O\n0.658456 0.651424 0.218066 O\n0.158456 0.651424 0.718066 O\n0.169385 0.651424 0.045907 O\n0.669385 0.651424 0.545907 O\n0.327842 0.348576 0.112549 O\n0.827842 0.348576 0.612549 O\n0.341544 0.348576 0.781934 O\n0.841544 0.348576 0.281934 O\n0.830615 0.348576 0.954093 O\n0.330615 0.348576 0.454093 O\n",
"nsites": 26,
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"elements": [
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"As",
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],
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"density": 5.024000972770849,
"density_atomic": 0.07385532040035908,
"volume": 352.03963450510724,
"volume_molar": 8.15397012341811,
"formula_full": "Ba2 Ni4 As4 O16",
"formula_reduced": "BaNi2(AsO4)2",
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"energy": -175.60083766,
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"updated_at": "2021-11-28T01:36:25.085000Z",
"spacegroup": 148
},
{
"id": "mp-6500",
"created_at": "2022-09-04T14:46:32.157106Z",
"structure_string": "K2 Rb4 Sc2 F12\n1.0\n6.514166 0.000000 0.000000\n0.000000 6.446554 0.000000\n0.000000 6.424252 9.144662\nK Rb Sc F\n2 4 2 12\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.467015 0.243725 0.749959 Rb\n0.967015 0.756275 0.750041 Rb\n0.532985 0.756275 0.250041 Rb\n0.032985 0.243725 0.249959 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.754448 0.861344 0.460461 F\n0.254448 0.138656 0.039539 F\n0.245552 0.138656 0.539539 F\n0.745552 0.861344 0.960461 F\n0.682351 0.221759 0.532451 F\n0.182351 0.778241 0.967549 F\n0.317649 0.778241 0.467549 F\n0.817649 0.221759 0.032451 F\n0.977372 0.714205 0.217670 F\n0.477372 0.285795 0.282330 F\n0.022628 0.285795 0.782330 F\n0.522628 0.714205 0.717670 F\n",
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"elements": [
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"Sc",
"F"
],
"chemical_system": "F-K-Rb-Sc",
"density": 3.1910094287988735,
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"volume": 384.02023082791607,
"volume_molar": 11.563119423667011,
"formula_full": "K2 Rb4 Sc2 F12",
"formula_reduced": "KRb2ScF6",
"formula_anonymous": "ABC2D6",
"energy": -113.19290323,
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"updated_at": "2021-11-28T01:37:32.125000Z",
"spacegroup": 14
}
]
}