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{
"id": "mp-1213618",
"created_at": "2022-09-04T14:40:23.342760Z",
"structure_string": "Cs4 La4 H16 S8 O32\n1.0\n20.630208 0.000000 0.000000\n0.000000 6.321294 0.000000\n0.000000 0.433701 9.241226\nCs La H S O\n4 4 16 8 32\ndirect\n0.205911 0.862194 0.627540 Cs\n0.794089 0.137806 0.372460 Cs\n0.705911 0.137806 0.872460 Cs\n0.294089 0.862194 0.127540 Cs\n0.360346 0.373913 0.772457 La\n0.639654 0.626087 0.227543 La\n0.860346 0.626087 0.727543 La\n0.139654 0.373913 0.272457 La\n0.004350 0.665978 0.672949 H\n0.995650 0.334022 0.327051 H\n0.504350 0.334022 0.827051 H\n0.495650 0.665978 0.172949 H\n0.105310 0.258337 0.572127 H\n0.894690 0.741663 0.427873 H\n0.605310 0.741663 0.927873 H\n0.394690 0.258337 0.072127 H\n0.444540 0.305678 0.522020 H\n0.555460 0.694322 0.477980 H\n0.944540 0.694322 0.977980 H\n0.055460 0.305678 0.022020 H\n0.100783 0.874797 0.863944 H\n0.899217 0.125203 0.136056 H\n0.600783 0.125203 0.636056 H\n0.399217 0.874797 0.363944 H\n0.217792 0.378352 0.898692 S\n0.782208 0.621648 0.101308 S\n0.717792 0.621648 0.601308 S\n0.282208 0.378352 0.398692 S\n0.427260 0.810771 0.775914 S\n0.572740 0.189229 0.224086 S\n0.927260 0.189229 0.724086 S\n0.072740 0.810771 0.275914 S\n0.411899 0.657055 0.903175 O\n0.588101 0.342945 0.096825 O\n0.911899 0.342945 0.596825 O\n0.088101 0.657055 0.403175 O\n0.160568 0.406539 0.809087 O\n0.839432 0.593461 0.190913 O\n0.660568 0.593461 0.690913 O\n0.339432 0.406539 0.309087 O\n0.298580 0.361642 0.557103 O\n0.701420 0.638358 0.442897 O\n0.798580 0.638358 0.942897 O\n0.201420 0.361642 0.057103 O\n0.756998 0.814812 0.635312 O\n0.243002 0.185188 0.364688 O\n0.256998 0.185188 0.864688 O\n0.743002 0.814812 0.135312 O\n0.265412 0.560740 0.874753 O\n0.734588 0.439260 0.125247 O\n0.765412 0.439260 0.625247 O\n0.234588 0.560740 0.374753 O\n0.387007 0.008103 0.795418 O\n0.612993 0.991897 0.204582 O\n0.887007 0.991897 0.704582 O\n0.112993 0.008103 0.295418 O\n0.495231 0.860740 0.763483 O\n0.504769 0.139260 0.236517 O\n0.995231 0.139260 0.736517 O\n0.004769 0.860740 0.263483 O\n0.400236 0.700875 0.646815 O\n0.599764 0.299125 0.353185 O\n0.900236 0.299125 0.853185 O\n0.099764 0.700875 0.146815 O\n",
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"elements": [
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"volume": 1205.1446790360847,
"volume_molar": 11.339923270813006,
"formula_full": "Cs4 La4 H16 S8 O32",
"formula_reduced": "CsLaH4(SO4)2",
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"energy": -351.28645488,
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"updated_at": "2021-11-28T01:34:53.428000Z",
"spacegroup": 14
},
{
"id": "mp-1049346",
"created_at": "2022-09-04T14:40:16.915082Z",
"structure_string": "Ti4 H8 N8 O4 F16\n1.0\n6.209194 0.000494 0.511546\n0.001230 8.199900 0.000681\n0.919482 0.000287 11.753683\nTi H N O F\n4 8 8 4 16\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.405543 0.353147 0.262895 H\n0.593767 0.853239 0.737201 H\n0.594457 0.646853 0.737105 H\n0.406233 0.146761 0.262799 H\n0.542508 0.250341 0.149654 H\n0.457492 0.749659 0.850346 H\n0.266052 0.249853 0.176424 H\n0.733948 0.750147 0.823576 H\n0.405659 0.249992 0.212942 N\n0.594341 0.750008 0.787058 N\n0.832495 0.249951 0.394032 N\n0.167505 0.750049 0.605968 N\n0.330853 0.249995 0.899859 N\n0.669146 0.750005 0.100141 N\n0.934659 0.250065 0.663248 N\n0.065341 0.749935 0.336752 N\n0.140850 0.250014 0.949262 O\n0.859150 0.749985 0.050738 O\n0.660448 0.249979 0.460513 O\n0.339552 0.750021 0.539487 O\n0.250446 0.421261 0.457104 F\n0.749678 0.921148 0.542787 F\n0.749554 0.578739 0.542896 F\n0.250322 0.078852 0.457213 F\n0.735502 0.413152 0.060441 F\n0.264356 0.913206 0.939605 F\n0.264498 0.586848 0.939559 F\n0.735644 0.086794 0.060395 F\n0.903113 0.529712 0.861917 F\n0.096998 0.029765 0.138169 F\n0.096887 0.470288 0.138083 F\n0.903002 0.970235 0.861831 F\n0.403313 0.045090 0.652155 F\n0.596886 0.545193 0.347896 F\n0.596687 0.954910 0.347845 F\n0.403114 0.454807 0.652104 F\n",
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"volume": 594.57917418361,
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"formula_full": "Ti4 H8 N8 O4 F16",
"formula_reduced": "TiH2N2OF4",
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"energy": -237.93094061,
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"updated_at": "2021-11-28T01:34:53.426000Z",
"spacegroup": 11
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{
"id": "mp-1306174",
"created_at": "2022-09-04T14:40:18.166433Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n1.712771 -5.677781 -0.015369\n-5.251269 -1.544333 2.544531\n-3.573631 -1.077262 -7.728551\nLi Ti V O\n4 2 6 16\ndirect\n0.750006 0.749926 0.750029 Li\n0.250019 0.249952 0.250038 Li\n0.250029 0.750038 0.750015 Li\n0.750041 0.250009 0.250000 Li\n0.997991 0.004854 0.001216 Ti\n0.502115 0.494889 0.498714 Ti\n0.498155 0.998870 0.001287 V\n0.001988 0.501342 0.498836 V\n0.250128 0.750051 0.249998 V\n0.750224 0.249981 0.749949 V\n0.749782 0.750012 0.250003 V\n0.249807 0.250068 0.750002 V\n0.000724 0.515456 0.268054 O\n0.500839 0.017340 0.768615 O\n0.999129 0.482631 0.731349 O\n0.499189 0.984513 0.231907 O\n0.497690 0.514782 0.269872 O\n0.998250 0.016296 0.770289 O\n0.501781 0.483694 0.729725 O\n0.002227 0.985241 0.230151 O\n0.256316 0.788422 0.006966 O\n0.756132 0.287744 0.505188 O\n0.751530 0.784557 0.010461 O\n0.251246 0.283597 0.508092 O\n0.248695 0.216423 0.991913 O\n0.748431 0.715439 0.489534 O\n0.743866 0.212258 0.994787 O\n0.243661 0.711626 0.493056 O\n",
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"elements": [
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],
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"density": 3.7034924432960286,
"density_atomic": 0.09114707189175601,
"volume": 307.19582559110734,
"volume_molar": 6.607058937835923,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
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"spacegroup": 11
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{
"id": "mp-759849",
"created_at": "2022-09-04T14:40:10.400780Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.464165 0.000000 0.000000\n0.000000 8.462361 0.000000\n0.000000 0.047753 8.472689\nLi Ti Zn O\n4 12 6 32\ndirect\n0.624460 0.125214 0.873994 Li\n0.124460 0.874786 0.126006 Li\n0.502366 0.995470 0.251807 Li\n0.002366 0.004530 0.748193 Li\n0.867708 0.374703 0.865064 Ti\n0.114578 0.637070 0.868130 Ti\n0.372422 0.882981 0.885020 Ti\n0.872422 0.117019 0.114980 Ti\n0.614578 0.362930 0.131870 Ti\n0.367708 0.625297 0.134936 Ti\n0.137636 0.127169 0.369222 Ti\n0.879903 0.867100 0.384277 Ti\n0.625474 0.618311 0.385548 Ti\n0.125474 0.381689 0.614452 Ti\n0.379903 0.132900 0.615723 Ti\n0.637636 0.872831 0.630778 Ti\n0.495823 0.501078 0.755650 Zn\n0.247473 0.251098 0.995421 Zn\n0.747473 0.748902 0.004579 Zn\n0.995823 0.498922 0.244350 Zn\n0.754606 0.243642 0.497809 Zn\n0.254606 0.756358 0.502191 Zn\n0.610636 0.870780 0.857000 O\n0.372462 0.105802 0.860695 O\n0.109753 0.388743 0.861367 O\n0.140856 0.855637 0.873163 O\n0.894941 0.608248 0.889708 O\n0.361287 0.638772 0.887848 O\n0.643997 0.378457 0.890064 O\n0.876393 0.143064 0.896209 O\n0.376393 0.856936 0.103791 O\n0.143997 0.621543 0.109936 O\n0.861287 0.361228 0.112152 O\n0.394941 0.391752 0.110292 O\n0.640856 0.144363 0.126837 O\n0.609753 0.611257 0.138633 O\n0.872462 0.894198 0.139305 O\n0.110636 0.129220 0.143000 O\n0.392521 0.639108 0.354804 O\n0.639942 0.394463 0.359117 O\n0.887943 0.109550 0.360162 O\n0.857957 0.646070 0.360049 O\n0.106827 0.889820 0.377627 O\n0.641577 0.859068 0.392404 O\n0.110300 0.359559 0.393496 O\n0.354896 0.111442 0.391607 O\n0.854896 0.888558 0.608393 O\n0.610300 0.640441 0.606504 O\n0.141577 0.140932 0.607596 O\n0.606827 0.110180 0.622373 O\n0.357957 0.353930 0.639951 O\n0.387943 0.890450 0.639838 O\n0.139942 0.605537 0.640883 O\n0.892521 0.360892 0.645196 O\n",
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"volume": 606.8717681699204,
"volume_molar": 6.767902242943237,
"formula_full": "Li4 Ti12 Zn6 O32",
"formula_reduced": "Li2Ti6Zn3O16",
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"updated_at": "2021-11-28T01:34:53.426000Z",
"spacegroup": 4
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{
"id": "mp-1075570",
"created_at": "2022-09-04T14:40:15.658205Z",
"structure_string": "Mg10 Si12\n1.0\n-3.952040 0.000000 0.000000\n-0.054929 -6.844387 0.000000\n1.944515 2.993936 15.285965\nMg Si\n10 12\ndirect\n0.974121 0.055202 0.013446 Mg\n0.702134 0.877533 0.476252 Mg\n0.790355 0.986207 0.681200 Mg\n0.132093 0.012549 0.337139 Mg\n0.545363 0.933240 0.156918 Mg\n0.396733 0.141979 0.863053 Mg\n0.238991 0.203462 0.555086 Mg\n0.168319 0.535139 0.409561 Mg\n0.506279 0.399976 0.080249 Mg\n0.435320 0.716004 0.933775 Mg\n0.939470 0.404779 0.950146 Si\n0.998880 0.697569 0.062052 Si\n0.678226 0.242808 0.433018 Si\n0.743096 0.544212 0.546044 Si\n0.887692 0.864181 0.838959 Si\n0.062598 0.249411 0.192789 Si\n0.612904 0.693360 0.298219 Si\n0.341274 0.366609 0.729153 Si\n0.877097 0.507816 0.807837 Si\n0.068796 0.618206 0.203896 Si\n0.608472 0.321553 0.288311 Si\n0.288158 0.628205 0.639268 Si\n",
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"elements": [
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{
"id": "mp-1180183",
"created_at": "2022-09-04T14:39:57.909152Z",
"structure_string": "Na3 Ca9 C6 O21 F9\n1.0\n3.384827 -5.862692 0.000000\n3.384827 5.862692 0.000000\n0.000000 0.000000 15.334780\nNa Ca C O F\n3 9 6 21 9\ndirect\n0.275967 0.000000 0.166667 Na\n0.724033 0.724033 0.500000 Na\n0.000000 0.275967 0.833333 Na\n0.380469 0.380469 0.000000 Ca\n0.000000 0.619531 0.333333 Ca\n0.619531 0.000000 0.666667 Ca\n0.631650 0.998389 0.004064 Ca\n0.366739 0.368350 0.337397 Ca\n0.001611 0.633261 0.670731 Ca\n0.998389 0.631650 0.995936 Ca\n0.633261 0.001611 0.329269 Ca\n0.368350 0.366739 0.662603 Ca\n0.757223 0.433583 0.168086 C\n0.676360 0.242777 0.501419 C\n0.566417 0.323640 0.834752 C\n0.323640 0.566417 0.165248 C\n0.242777 0.676360 0.498581 C\n0.433583 0.757223 0.831914 C\n0.682736 0.327603 0.093801 O\n0.644867 0.317264 0.427134 O\n0.672397 0.355133 0.760468 O\n0.664230 0.329414 0.240730 O\n0.665184 0.335770 0.574063 O\n0.670586 0.334816 0.907397 O\n0.923647 0.640811 0.168917 O\n0.717164 0.076353 0.502251 O\n0.359189 0.282836 0.835584 O\n0.327603 0.682736 0.906199 O\n0.355133 0.672397 0.239532 O\n0.317264 0.644867 0.572866 O\n0.329414 0.664230 0.759270 O\n0.334816 0.670586 0.092603 O\n0.335770 0.665184 0.425937 O\n0.282836 0.359189 0.164416 O\n0.076353 0.717164 0.497749 O\n0.640811 0.923647 0.831083 O\n0.000000 0.769018 0.833333 O\n0.769018 0.000000 0.166667 O\n0.230982 0.230982 0.500000 O\n0.273086 0.004327 0.018025 F\n0.731242 0.726914 0.351358 F\n0.995673 0.268758 0.684692 F\n0.722288 0.722288 0.000000 F\n0.000000 0.277712 0.333333 F\n0.277712 0.000000 0.666667 F\n0.004327 0.273086 0.981975 F\n0.268758 0.995673 0.315308 F\n0.726914 0.731242 0.648642 F\n",
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"formula_full": "Na3 Ca9 C6 O21 F9",
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{
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"structure_string": "Na1 Cd1 O2\n1.0\n5.600390 -1.678868 0.000000\n5.600390 1.678868 0.000000\n5.097104 0.000000 2.863999\nNa Cd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cd\n0.241818 0.241818 0.241818 O\n0.758182 0.758182 0.758182 O\n",
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{
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