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{
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{
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"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.888812 0.000000 0.000000\n-2.942228 5.104688 0.000000\n-2.902330 -1.687605 4.926673\nLi Mn Cr O\n2 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.527270 0.272942 0.801400 O\n0.534853 0.760571 0.797103 O\n0.029717 0.257477 0.786819 O\n0.971720 0.228926 0.210866 O\n0.028280 0.771074 0.789134 O\n0.970283 0.742523 0.213181 O\n0.465147 0.239429 0.202897 O\n0.472730 0.727058 0.198600 O\n",
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{
"id": "mp-755563",
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"structure_string": "Ti4 Ni4 P8 O32\n1.0\n0.050716 -0.000215 4.887243\n9.949674 0.000644 0.099486\n0.000768 11.820823 -0.000525\nTi Ni P O\n4 4 8 32\ndirect\n0.471280 0.225644 0.374981 Ti\n0.471266 0.225654 0.874985 Ti\n0.528723 0.774361 0.125020 Ti\n0.528749 0.774354 0.625009 Ti\n0.963102 0.272695 0.625061 Ni\n0.036936 0.727313 0.874945 Ni\n0.962840 0.272772 0.124972 Ni\n0.037295 0.727225 0.374982 Ni\n0.439220 0.098461 0.124996 P\n0.439321 0.098439 0.625004 P\n0.560759 0.901533 0.375009 P\n0.560680 0.901565 0.874997 P\n0.892386 0.403169 0.374984 P\n0.892390 0.403194 0.874973 P\n0.107605 0.596814 0.125009 P\n0.107609 0.596813 0.625031 P\n0.643825 0.052073 0.375012 O\n0.643837 0.052088 0.874996 O\n0.356145 0.947926 0.124989 O\n0.356165 0.947918 0.625008 O\n0.746112 0.107804 0.125016 O\n0.746190 0.107777 0.625058 O\n0.253858 0.892170 0.374982 O\n0.253809 0.892231 0.874946 O\n0.200121 0.363734 0.374953 O\n0.200100 0.363755 0.874946 O\n0.799877 0.636270 0.125050 O\n0.799896 0.636250 0.625059 O\n0.152683 0.447613 0.124959 O\n0.152749 0.447597 0.624995 O\n0.847277 0.552367 0.375041 O\n0.847249 0.552411 0.875009 O\n0.294504 0.171984 0.021894 O\n0.294589 0.171971 0.521915 O\n0.294481 0.171938 0.228072 O\n0.294530 0.171928 0.728080 O\n0.705499 0.828063 0.271927 O\n0.705474 0.828078 0.771923 O\n0.705476 0.828015 0.478113 O\n0.705406 0.828036 0.978089 O\n0.743263 0.327618 0.474637 O\n0.743192 0.327682 0.974619 O\n0.743121 0.327698 0.275327 O\n0.743170 0.327688 0.775330 O\n0.256734 0.672383 0.025369 O\n0.256806 0.672319 0.525383 O\n0.256872 0.672288 0.224668 O\n0.256829 0.672320 0.724674 O\n",
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"formula_full": "Ti4 Ni4 P8 O32",
"formula_reduced": "TiNi(PO4)2",
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{
"id": "mp-1216911",
"created_at": "2022-09-04T14:42:07.617371Z",
"structure_string": "Tm2 Cu2 Pb2 S6\n1.0\n1.960814 -6.568038 0.000000\n1.960814 6.568038 0.000000\n0.000000 0.000000 10.139295\nTm Cu Pb S\n2 2 2 6\ndirect\n0.996548 0.003452 0.498923 Tm\n0.003452 0.996548 0.998923 Tm\n0.466857 0.533143 0.248610 Cu\n0.533143 0.466857 0.748610 Cu\n0.749059 0.250941 0.220747 Pb\n0.250941 0.749059 0.720747 Pb\n0.072577 0.927423 0.250895 S\n0.927423 0.072577 0.750895 S\n0.363948 0.636052 0.437252 S\n0.635150 0.364850 0.562172 S\n0.364850 0.635150 0.062172 S\n0.636052 0.363948 0.937252 S\n",
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"volume": 261.16189453204424,
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"formula_full": "Tm2 Cu2 Pb2 S6",
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{
"id": "mp-771251",
"created_at": "2022-09-04T14:42:06.610712Z",
"structure_string": "Li5 V2 Co5 O12\n1.0\n4.546144 2.526282 0.000000\n-4.546144 2.526282 0.000000\n0.000000 1.906908 9.672110\nLi V Co O\n5 2 5 12\ndirect\n0.828854 0.676554 0.751973 Li\n0.673129 0.828653 0.245337 Li\n0.323446 0.171146 0.248027 Li\n0.171347 0.326871 0.754663 Li\n0.077770 0.922230 0.000000 Li\n0.740518 0.259482 0.000000 V\n0.252734 0.747266 0.500000 V\n0.921992 0.078008 0.500000 Co\n0.002797 0.506374 0.246310 Co\n0.493626 0.997203 0.753690 Co\n0.580986 0.419014 0.500000 Co\n0.416527 0.583473 0.000000 Co\n0.052895 0.239916 0.116236 O\n0.760084 0.947105 0.883764 O\n0.897258 0.395779 0.614914 O\n0.604221 0.102742 0.385086 O\n0.709144 0.521468 0.117999 O\n0.478532 0.290856 0.882001 O\n0.524153 0.710896 0.621351 O\n0.289104 0.475847 0.378649 O\n0.408011 0.897277 0.114565 O\n0.102723 0.591989 0.885435 O\n0.215051 0.024903 0.622017 O\n0.975097 0.784949 0.377983 O\n",
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],
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"density": 4.65835840209883,
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"formula_full": "Li5 V2 Co5 O12",
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{
"id": "mp-1199448",
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"structure_string": "Ca4 Al8 Si8 O48\n1.0\n10.732675 0.000000 0.000000\n0.000000 9.427091 0.000000\n0.000000 0.314777 10.263443\nCa Al Si O\n4 8 8 48\ndirect\n0.584141 0.286996 0.960986 Ca\n0.084141 0.713004 0.039014 Ca\n0.423754 0.722913 0.541841 Ca\n0.923754 0.277087 0.458159 Ca\n0.621160 0.916061 0.095156 Al\n0.121160 0.083939 0.904844 Al\n0.383906 0.082248 0.419521 Al\n0.883906 0.917752 0.580479 Al\n0.342924 0.429143 0.104828 Al\n0.842924 0.570857 0.895172 Al\n0.655180 0.572048 0.393254 Al\n0.155180 0.427952 0.606746 Al\n0.619130 0.579327 0.080390 Si\n0.119130 0.420673 0.919610 Si\n0.378257 0.423148 0.416684 Si\n0.878257 0.576852 0.583316 Si\n0.376588 0.094319 0.098948 Si\n0.876588 0.905681 0.901052 Si\n0.644431 0.914310 0.410949 Si\n0.144431 0.085690 0.589051 Si\n0.658835 0.941083 0.254614 O\n0.158835 0.058917 0.745386 O\n0.356407 0.066672 0.250248 O\n0.856407 0.933328 0.749752 O\n0.598240 0.746091 0.045145 O\n0.098240 0.253909 0.954855 O\n0.413799 0.259331 0.451197 O\n0.913799 0.740669 0.548803 O\n0.673220 0.553263 0.226520 O\n0.173220 0.446737 0.773480 O\n0.322579 0.439540 0.270494 O\n0.822579 0.560460 0.729506 O\n0.868223 0.743863 0.957947 O\n0.368223 0.256137 0.042053 O\n0.136051 0.255296 0.548354 O\n0.636051 0.744704 0.451646 O\n0.508700 0.040511 0.039673 O\n0.008700 0.959489 0.960327 O\n0.505938 0.964328 0.463803 O\n0.005938 0.035672 0.536197 O\n0.753466 0.983654 0.985552 O\n0.253466 0.016346 0.014448 O\n0.260600 0.011670 0.514846 O\n0.760600 0.988330 0.485154 O\n0.710861 0.498111 0.974696 O\n0.210861 0.501889 0.025304 O\n0.282253 0.503025 0.518918 O\n0.782253 0.496975 0.481082 O\n0.491440 0.488304 0.055710 O\n0.991440 0.511696 0.944290 O\n0.502724 0.520966 0.440106 O\n0.002724 0.479034 0.559894 O\n0.563388 0.824550 0.749066 O\n0.063388 0.175450 0.250934 O\n0.431078 0.271788 0.695527 O\n0.931078 0.728212 0.304473 O\n0.506663 0.365547 0.724454 O\n0.006663 0.634453 0.275546 O\n0.345884 0.671829 0.759487 O\n0.845884 0.328171 0.240513 O\n0.662965 0.134055 0.723435 O\n0.162965 0.865945 0.276565 O\n0.479448 0.896413 0.795953 O\n0.979448 0.103587 0.204047 O\n0.757715 0.135562 0.967484 O\n0.257715 0.864438 0.032516 O\n0.236952 0.793862 0.342047 O\n0.736952 0.206138 0.657953 O\n",
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{
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"structure_string": "K4 Ni2 C4 O20\n1.0\n6.241641 0.000000 0.000000\n0.000000 6.961375 0.000000\n0.000000 4.142175 10.607884\nK Ni C O\n4 2 4 20\ndirect\n0.340620 0.722030 0.339843 K\n0.659380 0.277970 0.660157 K\n0.840620 0.277970 0.160157 K\n0.159380 0.722030 0.839843 K\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.827675 0.772464 0.165503 C\n0.172325 0.227536 0.834497 C\n0.327675 0.227536 0.334497 C\n0.672325 0.772464 0.665503 C\n0.947206 0.662391 0.248942 O\n0.052794 0.337609 0.751058 O\n0.447206 0.337609 0.251058 O\n0.552794 0.662391 0.748942 O\n0.761392 0.878232 0.443581 O\n0.238608 0.121768 0.556419 O\n0.261392 0.121768 0.056419 O\n0.738608 0.878232 0.943581 O\n0.332085 0.785151 0.065672 O\n0.667915 0.214849 0.934328 O\n0.832085 0.214849 0.434328 O\n0.167915 0.785151 0.565672 O\n0.861015 0.745411 0.046951 O\n0.138985 0.254589 0.953049 O\n0.361015 0.254589 0.453049 O\n0.638985 0.745411 0.546951 O\n0.683610 0.901402 0.165656 O\n0.316390 0.098598 0.834344 O\n0.183610 0.098598 0.334344 O\n0.816390 0.901402 0.665656 O\n",
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{
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"structure_string": "Rb2 Y1 Hg1 F6\n1.0\n0.000000 4.775782 4.775782\n4.775782 0.000000 4.775782\n4.775782 4.775782 0.000000\nRb Y Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.771453 0.228547 0.228547 F\n0.228547 0.228547 0.771453 F\n0.228547 0.771453 0.771453 F\n0.228547 0.771453 0.228547 F\n0.771453 0.228547 0.771453 F\n0.771453 0.771453 0.228547 F\n",
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{
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"structure_string": "Rb4 H4 S8 O28\n1.0\n11.186135 0.000000 0.000000\n0.000000 7.471187 0.000000\n0.000000 2.615502 8.334468\nRb H S O\n4 4 8 28\ndirect\n0.299444 0.656282 0.467206 Rb\n0.799444 0.343718 0.032794 Rb\n0.700556 0.343718 0.532794 Rb\n0.200556 0.656282 0.967206 Rb\n0.547738 0.896175 0.791858 H\n0.047738 0.103825 0.708142 H\n0.452262 0.103825 0.208142 H\n0.952262 0.896175 0.291858 H\n0.403984 0.086352 0.677455 S\n0.903984 0.913648 0.822545 S\n0.596016 0.913648 0.322545 S\n0.096016 0.086352 0.177455 S\n0.443361 0.318253 0.891022 S\n0.943361 0.681747 0.608978 S\n0.556639 0.681747 0.108978 S\n0.056639 0.318253 0.391022 S\n0.534434 0.009740 0.691349 O\n0.034434 0.990260 0.808651 O\n0.465566 0.990260 0.308651 O\n0.965566 0.009740 0.191349 O\n0.319659 0.940919 0.678025 O\n0.819659 0.059081 0.821975 O\n0.680341 0.059081 0.321975 O\n0.180341 0.940919 0.178025 O\n0.380594 0.125201 0.846077 O\n0.880594 0.874799 0.653923 O\n0.619406 0.874799 0.153923 O\n0.119406 0.125201 0.346077 O\n0.374836 0.476646 0.795194 O\n0.874836 0.523354 0.704806 O\n0.625164 0.523354 0.204806 O\n0.125164 0.476646 0.295194 O\n0.568930 0.314060 0.851673 O\n0.068930 0.685940 0.648327 O\n0.431070 0.685940 0.148327 O\n0.931070 0.314060 0.351673 O\n0.414052 0.265055 0.061559 O\n0.914052 0.734945 0.438441 O\n0.585948 0.734945 0.938441 O\n0.085948 0.265055 0.561559 O\n0.405618 0.259172 0.548704 O\n0.905618 0.740828 0.951296 O\n0.594382 0.740828 0.451296 O\n0.094382 0.259172 0.048704 O\n",
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],
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"volume": 696.5423815675614,
"volume_molar": 9.533355152512465,
"formula_full": "Rb4 H4 S8 O28",
"formula_reduced": "RbHS2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:35:40.327000Z",
"spacegroup": 14
},
{
"id": "mp-1235597",
"created_at": "2022-09-04T14:42:07.637572Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.492850 2.620255 2.174893\n2.322069 -5.209379 6.625560\n4.474436 2.536043 2.223199\nLi Mn Cd O\n1 9 1 10\ndirect\n0.642027 0.234609 0.313149 Li\n0.437496 0.459150 0.242654 Mn\n0.000774 0.007621 0.000967 Mn\n0.522253 0.956322 0.539249 Mn\n0.969328 0.610064 0.186492 Mn\n0.071046 0.167566 0.435345 Mn\n0.505360 0.201524 0.875628 Mn\n0.521139 0.576123 0.714529 Mn\n0.995718 0.386718 0.786443 Mn\n0.015069 0.773460 0.626719 Mn\n0.510333 0.809284 0.127929 Cd\n0.731298 0.056140 0.221923 O\n0.715894 0.416553 0.039465 O\n0.776834 0.169552 0.672785 O\n0.780617 0.555337 0.493265 O\n0.261156 0.221873 0.134864 O\n0.177152 0.828587 0.312480 O\n0.744914 0.792889 0.824215 O\n0.255272 0.995918 0.742589 O\n0.265520 0.386011 0.558686 O\n0.219847 0.597826 0.924434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-Li-Mn-O",
"density": 5.035282220720447,
"density_atomic": 0.08229468681553094,
"volume": 255.1805081544682,
"volume_molar": 7.317775901497789,
"formula_full": "Li1 Mn9 Cd1 O10",
"formula_reduced": "LiMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -170.9884876,
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"energy_above_hull": null,
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"energy_uncorrected": -149.1064876,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.035000Z",
"spacegroup": 1
},
{
"id": "mp-1219861",
"created_at": "2022-09-04T14:42:07.677146Z",
"structure_string": "Pr3 Bi1 Ru4 O14\n1.0\n6.381342 -3.713024 0.000000\n6.381342 3.713024 0.000000\n4.220895 0.000000 6.057402\nPr Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.124985 0.124985 0.124985 O\n0.875015 0.875015 0.875015 O\n0.420709 0.420709 0.829114 O\n0.829114 0.420709 0.420709 O\n0.420709 0.829114 0.420709 O\n0.827417 0.827417 0.419862 O\n0.419862 0.827417 0.827417 O\n0.827417 0.419862 0.827417 O\n0.579291 0.579291 0.170886 O\n0.170886 0.579291 0.579291 O\n0.579291 0.170886 0.579291 O\n0.172583 0.172583 0.580138 O\n0.580138 0.172583 0.172583 O\n0.172583 0.580138 0.172583 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Pr-Ru",
"density": 7.288779949156244,
"density_atomic": 0.07664194390756536,
"volume": 287.04908667939424,
"volume_molar": 7.857500022785242,
"formula_full": "Pr3 Bi1 Ru4 O14",
"formula_reduced": "Pr3Bi(Ru2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -174.16292457,
"energy_per_atom": -7.916496571363637,
"energy_above_hull": null,
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"energy_uncorrected": -164.54492457,
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"updated_at": "2021-11-28T01:35:37.280000Z",
"spacegroup": 166
},
{
"id": "mp-752722",
"created_at": "2022-09-04T14:42:06.547824Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n-1.208669 0.000020 6.814887\n-9.535628 -0.000053 0.269297\n-0.000053 -9.189808 -0.000036\nLi Mn Si O\n16 4 8 28\ndirect\n0.440046 0.850429 0.490550 Li\n0.440147 0.350382 0.240508 Li\n0.440072 0.850418 0.990563 Li\n0.440157 0.350377 0.740509 Li\n0.559855 0.649622 0.240497 Li\n0.559937 0.149581 0.990562 Li\n0.559855 0.649626 0.740503 Li\n0.559948 0.149576 0.490550 Li\n0.148876 0.788070 0.247610 Li\n0.148903 0.288081 0.997499 Li\n0.148857 0.788052 0.747603 Li\n0.148890 0.288076 0.497490 Li\n0.851122 0.711933 0.497495 Li\n0.851126 0.211932 0.247604 Li\n0.851109 0.711919 0.997478 Li\n0.851137 0.211929 0.747607 Li\n0.000046 0.999991 0.000997 Mn\n0.999998 0.499975 0.751241 Mn\n0.999972 0.500027 0.251222 Mn\n0.999962 0.000008 0.501018 Mn\n0.708870 0.923722 0.254883 Si\n0.708943 0.423886 0.005060 Si\n0.708853 0.923734 0.754892 Si\n0.708949 0.423895 0.505050 Si\n0.291058 0.576102 0.505066 Si\n0.291129 0.076283 0.254882 Si\n0.291059 0.576105 0.005068 Si\n0.291150 0.076267 0.754892 Si\n0.500000 0.500001 0.408724 O\n0.499976 0.000008 0.158732 O\n0.500004 0.499992 0.908722 O\n0.499999 0.000001 0.658682 O\n0.232373 0.947666 0.354852 O\n0.231636 0.447469 0.104786 O\n0.232563 0.947573 0.854926 O\n0.231668 0.447478 0.604763 O\n0.768362 0.552517 0.604677 O\n0.767562 0.052354 0.354863 O\n0.768337 0.552530 0.104697 O\n0.767445 0.052425 0.854931 O\n0.886567 0.863201 0.138099 O\n0.886165 0.363474 0.888130 O\n0.886560 0.863216 0.638113 O\n0.886132 0.363504 0.388121 O\n0.113874 0.636489 0.388131 O\n0.113419 0.136808 0.138084 O\n0.113866 0.636500 0.888125 O\n0.113442 0.136789 0.638114 O\n0.657393 0.794032 0.352318 O\n0.658360 0.293875 0.102394 O\n0.657405 0.794026 0.852312 O\n0.658372 0.293878 0.602389 O\n0.341640 0.706125 0.602385 O\n0.342610 0.205966 0.352321 O\n0.341644 0.706132 0.102390 O\n0.342598 0.205974 0.852316 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.804285125586108,
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"volume": 594.2013726271911,
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"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
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"energy": -403.10354541,
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"band_gap": 3.0683,
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"updated_at": "2021-11-28T01:35:33.504000Z",
"spacegroup": 5
}
]
}