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{
"id": "mp-764058",
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"structure_string": "V4 O7 F5\n1.0\n-5.218903 -0.008380 -0.033365\n-2.618266 -4.662840 -0.013343\n0.052665 -2.804404 8.496474\nV O F\n4 7 5\ndirect\n0.790685 0.456575 0.255509 V\n0.487272 0.956851 0.506025 V\n0.311096 0.455828 0.752330 V\n0.041862 0.976723 0.005171 V\n0.938854 0.259305 0.130445 O\n0.541515 0.759111 0.381071 O\n0.402343 0.761996 0.087871 O\n0.401659 0.764410 0.664227 O\n0.585336 0.258278 0.909255 O\n0.442280 0.265904 0.623281 O\n0.080572 0.264368 0.411506 O\n0.897203 0.777132 0.580675 F\n0.895594 0.760499 0.165403 F\n0.573204 0.269327 0.331227 F\n0.035077 0.748640 0.870832 F\n0.075448 0.265054 0.825171 F\n",
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{
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"structure_string": "Li2 V2 F8\n1.0\n2.624869 5.971001 0.000000\n-2.624869 5.971001 0.000000\n0.000000 0.229375 5.492561\nLi V F\n2 2 8\ndirect\n0.993918 0.006082 0.750000 Li\n0.006082 0.993918 0.250000 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.767410 0.043676 0.507185 F\n0.343508 0.229465 0.200473 F\n0.229465 0.343508 0.700473 F\n0.956324 0.232590 0.992815 F\n0.043676 0.767410 0.007185 F\n0.770535 0.656492 0.299527 F\n0.656492 0.770535 0.799527 F\n0.232590 0.956324 0.492815 F\n",
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"formula_full": "Li2 V2 F8",
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},
{
"id": "mp-1186716",
"created_at": "2022-09-04T14:39:38.419539Z",
"structure_string": "Pr3 Hg1\n1.0\n-2.431626 2.431626 5.245799\n2.431626 -2.431626 5.245799\n2.431626 2.431626 -5.245799\nPr Hg\n3 1\ndirect\n0.750001 0.250000 0.500001 Pr\n0.250000 0.750001 0.500001 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Hg\n",
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"spacegroup": 139
},
{
"id": "mp-778827",
"created_at": "2022-09-04T14:39:38.430721Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.325498 0.000000 0.000000\n0.124375 9.097301 0.000000\n0.375685 0.245956 10.320463\nLi Mn B O\n4 8 8 24\ndirect\n0.839748 0.000700 0.660391 Li\n0.359594 0.513447 0.672445 Li\n0.361161 0.492369 0.161666 Li\n0.153334 0.979563 0.344140 Li\n0.855106 0.317809 0.634695 Mn\n0.853074 0.689950 0.124780 Mn\n0.638103 0.811258 0.872709 Mn\n0.667765 0.164452 0.382623 Mn\n0.336020 0.846928 0.620506 Mn\n0.358051 0.169053 0.134496 Mn\n0.150284 0.340575 0.890514 Mn\n0.153336 0.652215 0.384929 Mn\n0.842648 0.655685 0.636009 B\n0.835043 0.348721 0.134314 B\n0.654846 0.161951 0.872454 B\n0.666383 0.833747 0.371890 B\n0.326831 0.177917 0.631326 B\n0.332956 0.829258 0.124252 B\n0.169365 0.683010 0.875192 B\n0.166854 0.316962 0.373428 B\n0.928488 0.697496 0.935269 O\n0.946432 0.301243 0.449175 O\n0.807121 0.952586 0.398058 O\n0.785042 0.287249 0.821654 O\n0.784420 0.713003 0.309231 O\n0.728347 0.026353 0.839739 O\n0.722918 0.786892 0.683828 O\n0.712293 0.529943 0.632442 O\n0.716383 0.480529 0.124268 O\n0.709010 0.223010 0.181812 O\n0.581190 0.176701 0.591284 O\n0.571656 0.817724 0.062683 O\n0.440957 0.193744 0.951275 O\n0.413883 0.825000 0.412173 O\n0.285768 0.813622 0.834793 O\n0.274176 0.550318 0.855712 O\n0.276534 0.445948 0.344795 O\n0.272461 0.183139 0.324187 O\n0.223049 0.311293 0.676135 O\n0.232341 0.960784 0.155169 O\n0.215044 0.695673 0.156936 O\n0.184480 0.056569 0.622242 O\n0.092648 0.666641 0.591528 O\n0.091008 0.333202 0.095761 O\n",
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"elements": [
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"volume": 500.0022647246514,
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"spacegroup": 1
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{
"id": "mp-1232776",
"created_at": "2022-09-04T14:39:38.456705Z",
"structure_string": "Ca4 Mn4 Bi8\n1.0\n4.534190 -0.000906 -0.001970\n-0.000904 4.529856 0.000512\n-0.009465 0.002418 21.646798\nCa Mn Bi\n4 4 8\ndirect\n0.249893 0.250552 0.129657 Ca\n0.249309 0.250126 0.629695 Ca\n0.750068 0.749665 0.370247 Ca\n0.750921 0.749823 0.870225 Ca\n0.749289 0.250299 0.500224 Mn\n0.249233 0.749011 0.999899 Mn\n0.750686 0.249406 0.999941 Mn\n0.250912 0.750837 0.500030 Mn\n0.750189 0.233084 0.250195 Bi\n0.732645 0.250217 0.749551 Bi\n0.249621 0.766905 0.249666 Bi\n0.267211 0.749749 0.750332 Bi\n0.249718 0.250648 0.421541 Bi\n0.249678 0.249545 0.921269 Bi\n0.749811 0.749931 0.078611 Bi\n0.750817 0.750200 0.578918 Bi\n",
"nsites": 16,
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"elements": [
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"density": 7.663535624167184,
"density_atomic": 0.035986723934066066,
"volume": 444.6084069590436,
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"formula_full": "Ca4 Mn4 Bi8",
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"energy": -80.34288321,
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{
"id": "mp-1218813",
"created_at": "2022-09-04T14:39:38.290275Z",
"structure_string": "Sr4 La4 Mg2 Mn2 O16\n1.0\n5.503752 0.000000 0.000000\n0.000000 5.506292 0.000000\n0.000000 0.000000 12.614207\nSr La Mg Mn O\n4 4 2 2 16\ndirect\n0.500000 0.000000 0.856149 Sr\n0.000000 0.500000 0.143489 Sr\n0.000000 0.000000 0.642051 Sr\n0.000000 0.000000 0.358605 Sr\n0.500000 0.000000 0.138826 La\n0.000000 0.500000 0.862350 La\n0.500000 0.500000 0.641421 La\n0.500000 0.500000 0.359878 La\n0.500000 0.500000 0.999606 Mg\n0.500000 0.000000 0.502538 Mg\n0.000000 0.000000 0.000034 Mn\n0.000000 0.500000 0.497692 Mn\n0.752748 0.263079 0.498881 O\n0.247252 0.736921 0.498881 O\n0.247252 0.263079 0.498881 O\n0.752748 0.736921 0.498881 O\n0.500000 0.000000 0.666640 O\n0.500000 0.000000 0.322076 O\n0.000000 0.500000 0.341946 O\n0.000000 0.500000 0.668942 O\n0.500000 0.500000 0.825035 O\n0.500000 0.500000 0.176223 O\n0.000000 0.000000 0.842179 O\n0.000000 0.000000 0.158828 O\n0.758436 0.245541 0.999992 O\n0.241564 0.754459 0.999992 O\n0.241564 0.245541 0.999992 O\n0.758436 0.754459 0.999992 O\n",
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],
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"volume": 382.2768935640454,
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"formula_full": "Sr4 La4 Mg2 Mn2 O16",
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{
"id": "mp-565518",
"created_at": "2022-09-04T14:39:38.294948Z",
"structure_string": "Na2 V6 Fe6 O24\n1.0\n6.887571 0.000000 0.000000\n-1.719324 8.138683 0.000000\n-2.515712 -3.390755 9.102019\nNa V Fe O\n2 6 6 24\ndirect\n0.981092 0.029270 0.557587 Na\n0.453298 0.986992 0.461119 Na\n0.734582 0.170610 0.262894 V\n0.097129 0.783163 0.130061 V\n0.272587 0.833333 0.738769 V\n0.906792 0.213749 0.876374 V\n0.387429 0.409770 0.670063 V\n0.613847 0.588979 0.330707 V\n0.881955 0.444145 0.605513 Fe\n0.458193 0.291599 0.981696 Fe\n0.121845 0.554551 0.397044 Fe\n0.776107 0.765218 0.798173 Fe\n0.230475 0.231274 0.206784 Fe\n0.547821 0.707582 0.019407 Fe\n0.694338 0.958186 0.174836 O\n0.311805 0.051996 0.823908 O\n0.986536 0.287195 0.261595 O\n0.371546 0.476594 0.349060 O\n0.631224 0.523016 0.660087 O\n0.832962 0.528253 0.413795 O\n0.493268 0.776612 0.825980 O\n0.413573 0.437107 0.856312 O\n0.181354 0.478153 0.578301 O\n0.197114 0.011061 0.235005 O\n0.160196 0.260944 0.015437 O\n0.082697 0.670055 0.251359 O\n0.822728 0.988651 0.772117 O\n0.509858 0.227549 0.169503 O\n0.328289 0.196014 0.579536 O\n0.727205 0.270558 0.958339 O\n0.249727 0.801154 0.554929 O\n0.577398 0.546685 0.142893 O\n0.745555 0.192329 0.441685 O\n0.853665 0.742867 0.988774 O\n0.934608 0.314611 0.754689 O\n0.025414 0.720394 0.742942 O\n0.267059 0.729837 0.045670 O\n0.662119 0.802319 0.418097 O\n",
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{
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"structure_string": "Ce3 In3 Ir3\n1.0\n3.783547 -6.553295 0.000000\n3.783547 6.553295 0.000000\n0.000000 0.000000 4.024506\nCe In Ir\n3 3 3\ndirect\n0.411810 0.411810 0.000000 Ce\n0.588190 0.000000 0.000000 Ce\n0.000000 0.588190 0.000000 Ce\n0.000000 0.252072 0.500000 In\n0.747928 0.747928 0.500000 In\n0.252072 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.500000 Ir\n0.666667 0.333333 0.500000 Ir\n",
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"formula_full": "Ce3 In3 Ir3",
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{
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"structure_string": "Rb3 Rh1 F6\n1.0\n0.000000 4.652176 4.652176\n4.652176 0.000000 4.652176\n4.652176 4.652176 0.000000\nRb Rh F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rh\n0.783403 0.216597 0.216597 F\n0.216597 0.216597 0.783403 F\n0.216597 0.783403 0.783403 F\n0.216597 0.783403 0.216597 F\n0.783403 0.216597 0.783403 F\n0.783403 0.783403 0.216597 F\n",
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{
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