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{
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"results": [
{
"id": "mp-697563",
"created_at": "2022-09-04T14:42:58.934360Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
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"density": 2.623205530026553,
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"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
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"updated_at": "2021-11-28T01:36:00.040000Z",
"spacegroup": 12
},
{
"id": "mp-720670",
"created_at": "2022-09-04T14:43:01.460313Z",
"structure_string": "Na10 Zn7 Sn7 H24 S26 O12\n1.0\n11.063218 -6.382819 0.000000\n11.063218 6.382819 0.000000\n7.380711 0.000000 10.424024\nNa Zn Sn H S O\n10 7 7 24 26 12\ndirect\n0.749779 0.749779 0.749779 Na\n0.644266 0.644266 0.644266 Na\n0.650386 0.648769 0.060338 Na\n0.648769 0.060338 0.650386 Na\n0.060338 0.650386 0.648769 Na\n0.567910 0.141853 0.142727 Na\n0.141853 0.142727 0.567910 Na\n0.249732 0.249732 0.249732 Na\n0.142727 0.567910 0.141853 Na\n0.145209 0.145209 0.145209 Na\n0.924453 0.924453 0.924453 Zn\n0.923482 0.924023 0.224549 Zn\n0.924023 0.224549 0.923482 Zn\n0.224549 0.923482 0.924023 Zn\n0.740416 0.419124 0.421907 Zn\n0.421907 0.740416 0.419124 Zn\n0.419124 0.421907 0.740416 Zn\n0.749908 0.751157 0.249214 Sn\n0.751157 0.249214 0.749908 Sn\n0.249214 0.749908 0.751157 Sn\n0.762113 0.248668 0.239895 Sn\n0.426612 0.426612 0.426612 Sn\n0.239895 0.762113 0.248668 Sn\n0.248668 0.239895 0.762113 Sn\n0.923745 0.902613 0.647954 H\n0.902613 0.647954 0.923745 H\n0.923810 0.526745 0.902252 H\n0.902252 0.923810 0.526745 H\n0.647954 0.923745 0.902613 H\n0.922926 0.647458 0.526503 H\n0.899756 0.526113 0.647960 H\n0.526745 0.902252 0.923810 H\n0.647458 0.526503 0.922926 H\n0.647960 0.899756 0.526113 H\n0.526503 0.922926 0.647458 H\n0.526113 0.647960 0.899756 H\n0.421929 0.145898 0.403873 H\n0.403873 0.421929 0.145898 H\n0.423410 0.402005 0.025417 H\n0.402005 0.025417 0.423410 H\n0.145898 0.403873 0.421929 H\n0.424151 0.025866 0.147401 H\n0.404021 0.147242 0.026445 H\n0.025417 0.423410 0.402005 H\n0.147401 0.424151 0.025866 H\n0.147242 0.026445 0.404021 H\n0.025866 0.147401 0.424151 H\n0.026445 0.404021 0.147242 H\n0.999919 0.999919 0.999919 S\n0.923325 0.307380 0.714240 S\n0.714240 0.923325 0.307380 S\n0.923298 0.714799 0.056075 S\n0.804278 0.557335 0.425052 S\n0.714799 0.056075 0.923298 S\n0.805123 0.212074 0.556766 S\n0.557335 0.425052 0.804278 S\n0.307380 0.714240 0.923325 S\n0.800568 0.428090 0.213697 S\n0.425052 0.804278 0.557335 S\n0.924313 0.052353 0.307956 S\n0.556766 0.805123 0.212074 S\n0.503831 0.503831 0.503831 S\n0.428090 0.213697 0.800568 S\n0.713604 0.305121 0.055660 S\n0.212074 0.556766 0.805123 S\n0.560440 0.210864 0.421432 S\n0.056075 0.923298 0.714799 S\n0.213697 0.800568 0.428090 S\n0.421432 0.560440 0.210864 S\n0.307956 0.924313 0.052353 S\n0.210864 0.421432 0.560440 S\n0.305121 0.055660 0.713604 S\n0.052353 0.307956 0.924313 S\n0.055660 0.713604 0.305121 S\n0.879194 0.621164 0.879982 O\n0.879982 0.879194 0.621164 O\n0.882173 0.619306 0.621189 O\n0.621164 0.879982 0.879194 O\n0.621189 0.882173 0.619306 O\n0.619306 0.621189 0.882173 O\n0.379521 0.379280 0.119437 O\n0.379280 0.119437 0.379521 O\n0.119437 0.379521 0.379280 O\n0.378844 0.119691 0.120641 O\n0.119691 0.120641 0.378844 O\n0.120641 0.378844 0.119691 O\n",
"nsites": 86,
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"elements": [
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"S",
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],
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"density": 2.8972559489188834,
"density_atomic": 0.0584169735739005,
"volume": 1472.174861835414,
"volume_molar": 10.308888652681878,
"formula_full": "Na10 Zn7 Sn7 H24 S26 O12",
"formula_reduced": "Na10Zn7Sn7H24(S13O6)2",
"formula_anonymous": "A7B7C10D12E24F26",
"energy": -396.21246736,
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"updated_at": "2021-11-28T01:36:08.135000Z",
"spacegroup": 146
},
{
"id": "mp-1101651",
"created_at": "2022-09-04T14:42:58.850991Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.607023 0.000000 0.000000\n0.061442 8.590143 0.000000\n0.066544 0.392526 9.974373\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.746712 0.084685 0.876731 Na\n0.002638 0.251292 0.124132 Na\n0.738714 0.087723 0.376540 Li\n0.981199 0.269860 0.610889 Li\n0.522933 0.271376 0.614935 Li\n0.517302 0.272565 0.115844 Li\n0.478403 0.729013 0.888071 Li\n0.022835 0.727695 0.887956 Li\n0.486123 0.734167 0.385852 Li\n0.012898 0.734873 0.384464 Li\n0.250606 0.906476 0.625165 Li\n0.260958 0.906006 0.127447 Li\n0.254546 0.353603 0.884416 Fe\n0.250246 0.347785 0.392806 Fe\n0.748504 0.656106 0.613213 Fe\n0.749995 0.647770 0.111996 Fe\n0.750536 0.417955 0.849587 P\n0.744383 0.410807 0.356036 P\n0.249523 0.593258 0.644836 P\n0.253999 0.590916 0.145459 P\n0.251562 0.041762 0.864003 C\n0.253167 0.040842 0.364996 C\n0.750072 0.961169 0.627542 C\n0.741143 0.944885 0.145994 C\n0.753699 0.109984 0.644084 O\n0.722665 0.092958 0.164704 O\n0.248767 0.081520 0.988088 O\n0.250101 0.083381 0.488214 O\n0.257684 0.150241 0.768837 O\n0.259705 0.147585 0.268460 O\n0.940243 0.324588 0.895308 O\n0.568426 0.322737 0.906658 O\n0.934732 0.312039 0.396493 O\n0.564578 0.311758 0.412366 O\n0.742669 0.426308 0.692367 O\n0.250154 0.423613 0.595470 O\n0.730109 0.425668 0.199527 O\n0.269826 0.425600 0.089141 O\n0.749250 0.587549 0.898883 O\n0.249724 0.582329 0.802021 O\n0.748668 0.576870 0.410249 O\n0.246855 0.574713 0.302150 O\n0.432717 0.690779 0.592791 O\n0.064303 0.689799 0.593655 O\n0.433257 0.696282 0.098034 O\n0.065772 0.682381 0.092315 O\n0.748550 0.863344 0.730789 O\n0.752685 0.846588 0.247839 O\n0.747724 0.906761 0.508411 O\n0.748953 0.890322 0.026627 O\n0.248974 0.896597 0.832473 O\n0.250214 0.895121 0.335136 O\n",
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],
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"density": 2.812132264725179,
"density_atomic": 0.0918568453694383,
"volume": 566.0982563777541,
"volume_molar": 6.556006507495005,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.23396605,
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"updated_at": "2021-11-28T01:35:58.888000Z",
"spacegroup": 1
},
{
"id": "mp-1212565",
"created_at": "2022-09-04T14:42:58.803476Z",
"structure_string": "Na4 Ca2 Zr4 Si20 H2 O52\n1.0\n7.932407 5.212962 0.000000\n-7.932407 5.212962 0.000000\n0.000000 4.822511 18.278178\nNa Ca Zr Si H O\n4 2 4 20 2 52\ndirect\n0.036968 0.102920 0.806236 Na\n0.102920 0.036968 0.306236 Na\n0.321490 0.260478 0.983243 Na\n0.260478 0.321490 0.483243 Na\n0.496214 0.725555 0.895841 Ca\n0.725555 0.496214 0.395841 Ca\n0.106411 0.604698 0.886103 Zr\n0.604698 0.106411 0.386103 Zr\n0.146313 0.633544 0.385783 Zr\n0.633544 0.146313 0.885783 Zr\n0.394602 0.974092 0.771540 Si\n0.974092 0.394602 0.271540 Si\n0.874299 0.269106 0.001976 Si\n0.269106 0.874299 0.501976 Si\n0.822328 0.421297 0.629797 Si\n0.421297 0.822328 0.129797 Si\n0.882927 0.277295 0.492468 Si\n0.277295 0.882927 0.992468 Si\n0.930371 0.732385 0.512801 Si\n0.732385 0.930371 0.012801 Si\n0.738279 0.935093 0.508670 Si\n0.935093 0.738279 0.008670 Si\n0.975312 0.385254 0.765779 Si\n0.385254 0.975312 0.265779 Si\n0.425447 0.830848 0.631687 Si\n0.830848 0.425447 0.131687 Si\n0.321605 0.523862 0.751319 Si\n0.523862 0.321605 0.251319 Si\n0.319145 0.519504 0.251366 Si\n0.519504 0.319145 0.751366 Si\n0.593094 0.500955 0.948740 H\n0.500955 0.593094 0.448740 H\n0.887323 0.604327 0.588679 O\n0.604327 0.887323 0.088679 O\n0.269167 0.751086 0.942950 O\n0.751086 0.269167 0.442950 O\n0.826919 0.313202 0.571116 O\n0.313202 0.826919 0.071116 O\n0.436950 0.943695 0.690069 O\n0.943695 0.436950 0.190069 O\n0.141231 0.370695 0.260708 O\n0.370695 0.141231 0.760708 O\n0.795374 0.795949 0.515572 O\n0.795949 0.795374 0.015572 O\n0.976959 0.525951 0.318389 O\n0.525951 0.976959 0.818389 O\n0.298604 0.841180 0.584602 O\n0.841180 0.298604 0.084602 O\n0.603601 0.316011 0.819493 O\n0.316011 0.603601 0.319493 O\n0.597635 0.892781 0.579149 O\n0.892781 0.597635 0.079149 O\n0.885217 0.102052 0.509804 O\n0.102052 0.885217 0.009804 O\n0.935156 0.409999 0.685269 O\n0.409999 0.935156 0.185269 O\n0.857917 0.212346 0.815930 O\n0.212346 0.857917 0.315930 O\n0.952745 0.683266 0.931392 O\n0.683266 0.952745 0.431392 O\n0.150874 0.376281 0.753834 O\n0.376281 0.150874 0.253834 O\n0.046906 0.402168 0.955534 O\n0.402168 0.046906 0.455534 O\n0.883513 0.097589 0.009587 O\n0.097589 0.883513 0.509587 O\n0.735638 0.265944 0.960217 O\n0.265944 0.735638 0.460217 O\n0.368414 0.650460 0.674716 O\n0.650460 0.368414 0.174716 O\n0.657835 0.939088 0.940401 O\n0.939088 0.657835 0.440401 O\n0.358181 0.640135 0.173350 O\n0.640135 0.358181 0.673350 O\n0.508138 0.493343 0.450751 O\n0.493343 0.508138 0.950751 O\n0.315980 0.605433 0.821841 O\n0.605433 0.315980 0.321841 O\n0.998385 0.534283 0.803692 O\n0.534283 0.998385 0.303692 O\n0.447989 0.448384 0.750020 O\n0.448384 0.447989 0.250020 O\n0.060940 0.403074 0.452585 O\n0.403074 0.060940 0.952585 O\n",
"nsites": 84,
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],
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"volume": 1511.6541693792333,
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"formula_full": "Na4 Ca2 Zr4 Si20 H2 O52",
"formula_reduced": "Na2CaZr2Si10HO26",
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"energy": -676.23447197,
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"updated_at": "2021-11-28T01:35:59.352000Z",
"spacegroup": 9
},
{
"id": "mp-1214800",
"created_at": "2022-09-04T14:43:01.667537Z",
"structure_string": "Ba2 Ca2 Eu1 Ti3 Cu2 O14\n1.0\n3.913654 0.000000 0.000000\n0.000000 3.913654 0.000000\n0.000000 0.000000 19.735055\nBa Ca Eu Ti Cu O\n2 2 1 3 2 14\ndirect\n0.500000 0.500000 0.304909 Ba\n0.500000 0.500000 0.695091 Ba\n0.500000 0.500000 0.101696 Ca\n0.500000 0.500000 0.898304 Ca\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.197875 Ti\n0.000000 0.000000 0.802125 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.409170 Cu\n0.000000 0.000000 0.590830 Cu\n0.000000 0.500000 0.192547 O\n0.000000 0.500000 0.807453 O\n0.500000 0.000000 0.192547 O\n0.500000 0.000000 0.807453 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.424834 O\n0.000000 0.500000 0.575166 O\n0.500000 0.000000 0.424834 O\n0.500000 0.000000 0.575166 O\n0.000000 0.000000 0.097582 O\n0.000000 0.000000 0.902418 O\n0.000000 0.000000 0.295856 O\n0.000000 0.000000 0.704144 O\n",
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"formula_full": "Ba2 Ca2 Eu1 Ti3 Cu2 O14",
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},
{
"id": "mp-541794",
"created_at": "2022-09-04T14:42:58.704283Z",
"structure_string": "K2 Fe2 B2 P4 H2 O18\n1.0\n5.169692 0.000000 0.000000\n0.537994 8.092122 0.000000\n1.329868 0.511390 8.227849\nK Fe B P H O\n2 2 2 4 2 18\ndirect\n0.721215 0.327816 0.111916 K\n0.278785 0.672184 0.888084 K\n0.263755 0.195982 0.807316 Fe\n0.736245 0.804018 0.192684 Fe\n0.126435 0.263963 0.447164 B\n0.873565 0.736037 0.552836 B\n0.201583 0.587084 0.304007 P\n0.798417 0.412916 0.695993 P\n0.220361 0.061276 0.181564 P\n0.779639 0.938724 0.818436 P\n0.478683 0.172933 0.519660 H\n0.521317 0.827067 0.480340 H\n0.030469 0.403030 0.792527 O\n0.969531 0.596970 0.207473 O\n0.069622 0.143165 0.338105 O\n0.930378 0.856835 0.661895 O\n0.061047 0.918816 0.151336 O\n0.938953 0.081184 0.848664 O\n0.130502 0.681207 0.464441 O\n0.869498 0.318793 0.535559 O\n0.235689 0.202286 0.044746 O\n0.764311 0.797714 0.955254 O\n0.271077 0.400743 0.351353 O\n0.728923 0.599257 0.648647 O\n0.293809 0.189420 0.565693 O\n0.706191 0.810580 0.434307 O\n0.452095 0.649160 0.203445 O\n0.547905 0.350840 0.796555 O\n0.501651 0.003645 0.210101 O\n0.498349 0.996355 0.789899 O\n",
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"energy_uncorrected": -81.88017597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7129126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.700000Z",
"spacegroup": 63
}
]
}