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{
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{
"id": "mp-1077001",
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"structure_string": "Ga2 Cu4\n1.0\n-2.087222 2.588473 3.653841\n2.087222 -2.588473 3.653841\n2.087222 2.588473 -3.653841\nGa Cu\n2 4\ndirect\n0.244044 0.494044 0.750000 Ga\n0.755956 0.505956 0.250000 Ga\n0.337406 0.834206 0.503200 Cu\n0.662594 0.165794 0.496800 Cu\n0.168995 0.165794 0.003200 Cu\n0.831005 0.834206 0.996800 Cu\n",
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{
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"structure_string": "Na2 Er2 P4 S12\n1.0\n6.999701 0.000000 0.000000\n0.286120 7.177806 0.000000\n0.327502 0.539580 9.154998\nNa Er P S\n2 2 4 12\ndirect\n0.471727 0.397157 0.278992 Na\n0.528273 0.602843 0.721008 Na\n0.978388 0.117956 0.747714 Er\n0.021612 0.882044 0.252286 Er\n0.350550 0.961815 0.972767 P\n0.649450 0.038185 0.027233 P\n0.934837 0.393025 0.435152 P\n0.065163 0.606975 0.564848 P\n0.127767 0.475616 0.759004 S\n0.834754 0.837137 0.950480 S\n0.290361 0.701631 0.438782 S\n0.872233 0.524384 0.240996 S\n0.859205 0.818622 0.561879 S\n0.709639 0.298369 0.561218 S\n0.140795 0.181378 0.438121 S\n0.347793 0.967388 0.751116 S\n0.299008 0.712237 0.075799 S\n0.700992 0.287763 0.924201 S\n0.652207 0.032612 0.248884 S\n0.165246 0.162863 0.049520 S\n",
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"updated_at": "2021-11-28T01:37:17.851000Z",
"spacegroup": 2
},
{
"id": "mp-8415",
"created_at": "2022-09-04T14:46:06.383288Z",
"structure_string": "K2 Hf1 F6\n1.0\n3.260224 -5.646874 0.000000\n3.260224 5.646874 0.000000\n0.000000 0.000000 3.500250\nK Hf F\n2 1 6\ndirect\n0.666667 0.333333 0.500000 K\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.000000 Hf\n0.000000 0.216361 0.500000 F\n0.783639 0.783639 0.500000 F\n0.216361 0.000000 0.500000 F\n0.681805 0.000000 0.000000 F\n0.318195 0.318195 0.000000 F\n0.000000 0.681805 0.000000 F\n",
"nsites": 9,
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],
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"density": 4.775954295172155,
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"volume": 128.8797240155019,
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"formula_full": "K2 Hf1 F6",
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"formula_anonymous": "AB2C6",
"energy": -56.70427752,
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"spacegroup": 189
},
{
"id": "mp-616616",
"created_at": "2022-09-04T14:46:00.559497Z",
"structure_string": "Sr30 Fe20 Bi20 O92\n1.0\n13.745759 -16.409030 0.000000\n13.745759 16.409030 0.000000\n0.000000 0.000000 5.546359\nSr Fe Bi O\n30 20 20 92\ndirect\n0.688463 0.210210 0.253087 Sr\n0.500000 0.000000 0.255108 Sr\n0.187176 0.907851 0.256567 Sr\n0.789790 0.311537 0.746913 Sr\n0.210210 0.688463 0.746913 Sr\n0.005310 0.280609 0.249649 Sr\n0.092149 0.812824 0.743433 Sr\n0.719391 0.994690 0.750351 Sr\n0.530174 0.787046 0.746324 Sr\n0.994690 0.719391 0.249649 Sr\n0.311537 0.789790 0.253087 Sr\n0.677895 0.431118 0.751121 Sr\n0.907851 0.187176 0.743433 Sr\n0.407174 0.894174 0.751347 Sr\n0.000000 0.500000 0.744892 Sr\n0.212954 0.469826 0.253676 Sr\n0.812824 0.092149 0.256567 Sr\n0.893229 0.625775 0.742207 Sr\n0.322105 0.568882 0.751121 Sr\n0.894174 0.407174 0.248653 Sr\n0.787046 0.530174 0.253676 Sr\n0.106771 0.374225 0.742207 Sr\n0.568882 0.322105 0.248879 Sr\n0.592826 0.105826 0.751347 Sr\n0.431118 0.677895 0.248879 Sr\n0.374225 0.106771 0.257793 Sr\n0.105826 0.592826 0.248653 Sr\n0.625775 0.893229 0.257793 Sr\n0.469826 0.212954 0.746324 Sr\n0.280609 0.005310 0.750351 Sr\n0.847516 0.249896 0.246383 Fe\n0.944545 0.563222 0.244660 Fe\n0.050566 0.655604 0.747847 Fe\n0.152484 0.750104 0.246383 Fe\n0.249896 0.847516 0.753617 Fe\n0.655604 0.050566 0.252153 Fe\n0.730258 0.372324 0.249496 Fe\n0.163237 0.530073 0.749363 Fe\n0.269742 0.627676 0.249496 Fe\n0.372324 0.730258 0.750504 Fe\n0.469927 0.836763 0.250637 Fe\n0.436778 0.055455 0.755340 Fe\n0.627676 0.269742 0.750504 Fe\n0.836763 0.469927 0.749363 Fe\n0.563222 0.944545 0.755340 Fe\n0.055455 0.436778 0.244660 Fe\n0.344396 0.949434 0.252153 Fe\n0.530073 0.163237 0.250637 Fe\n0.750104 0.152484 0.753617 Fe\n0.949434 0.344396 0.747847 Fe\n0.808773 0.912812 0.229630 Bi\n0.716480 0.624059 0.774277 Bi\n0.282796 0.183138 0.780809 Bi\n0.396891 0.481475 0.212048 Bi\n0.481475 0.396891 0.787952 Bi\n0.087188 0.191227 0.770370 Bi\n0.007508 0.899963 0.220165 Bi\n0.183138 0.282796 0.219191 Bi\n0.816862 0.717204 0.219191 Bi\n0.992492 0.100037 0.220165 Bi\n0.899963 0.007508 0.779835 Bi\n0.191227 0.087188 0.229630 Bi\n0.518525 0.603109 0.787952 Bi\n0.912812 0.808773 0.770370 Bi\n0.375941 0.283520 0.225723 Bi\n0.100037 0.992492 0.779835 Bi\n0.603109 0.518525 0.212048 Bi\n0.717204 0.816862 0.780809 Bi\n0.624059 0.716480 0.225723 Bi\n0.283520 0.375941 0.774277 Bi\n0.921840 0.813579 0.154565 O\n0.813579 0.921840 0.845435 O\n0.884629 0.523180 0.998894 O\n0.835905 0.069764 0.733374 O\n0.272535 0.170988 0.165564 O\n0.930236 0.164095 0.266626 O\n0.900737 0.012874 0.165923 O\n0.500000 0.000000 0.762120 O\n0.549389 0.639689 0.135520 O\n0.787992 0.309414 0.236056 O\n0.523180 0.884629 0.001106 O\n0.877039 0.650979 0.257414 O\n0.009583 0.382875 0.993439 O\n0.330834 0.669166 0.000000 O\n0.012874 0.900737 0.834077 O\n0.743763 0.974012 0.274360 O\n0.829012 0.727465 0.834436 O\n0.987126 0.099263 0.834077 O\n0.170988 0.272535 0.834436 O\n0.990417 0.617125 0.993439 O\n0.191648 0.808352 0.000000 O\n0.113767 0.478960 0.493236 O\n0.668882 0.461831 0.299385 O\n0.672247 0.327753 0.500000 O\n0.521040 0.886233 0.506764 O\n0.290808 0.904939 0.505548 O\n0.309414 0.787992 0.763944 O\n0.007824 0.384822 0.498091 O\n0.906623 0.288498 0.997498 O\n0.558005 0.441995 0.000000 O\n0.669166 0.330834 0.000000 O\n0.220521 0.575037 0.502985 O\n0.594298 0.107391 0.242554 O\n0.478960 0.113767 0.506764 O\n0.538169 0.331118 0.700615 O\n0.093377 0.711502 0.997498 O\n0.461831 0.668882 0.700615 O\n0.779479 0.424963 0.502985 O\n0.808352 0.191648 0.000000 O\n0.776573 0.557908 0.728998 O\n0.775997 0.428977 0.998365 O\n0.405702 0.892609 0.242554 O\n0.078160 0.186421 0.154565 O\n0.099263 0.987126 0.165923 O\n0.349021 0.122961 0.742586 O\n0.441995 0.558005 0.000000 O\n0.904939 0.290808 0.494452 O\n0.575037 0.220521 0.497015 O\n0.223427 0.442092 0.728998 O\n0.711502 0.093377 0.002502 O\n0.557908 0.776573 0.271002 O\n0.115371 0.476820 0.998894 O\n0.690586 0.212008 0.763944 O\n0.265113 0.360274 0.153132 O\n0.615178 0.992176 0.501909 O\n0.650979 0.877039 0.742586 O\n0.805378 0.194622 0.500000 O\n0.000000 0.500000 0.237880 O\n0.224003 0.571023 0.998365 O\n0.382875 0.009583 0.006561 O\n0.069764 0.835905 0.266626 O\n0.639689 0.549389 0.864480 O\n0.256237 0.025988 0.274360 O\n0.194622 0.805378 0.500000 O\n0.424963 0.779479 0.497015 O\n0.476820 0.115371 0.001106 O\n0.734887 0.639726 0.153132 O\n0.617125 0.990417 0.006561 O\n0.288498 0.906623 0.002502 O\n0.571023 0.224003 0.001635 O\n0.025988 0.256237 0.725640 O\n0.428977 0.775997 0.001635 O\n0.892609 0.405702 0.757446 O\n0.122961 0.349021 0.257414 O\n0.442092 0.223427 0.271002 O\n0.727465 0.829012 0.165564 O\n0.095061 0.709192 0.494452 O\n0.709192 0.095061 0.505548 O\n0.360311 0.450611 0.864480 O\n0.327753 0.672247 0.500000 O\n0.450611 0.360311 0.135520 O\n0.974012 0.743763 0.725640 O\n0.107391 0.594298 0.757446 O\n0.331118 0.538169 0.299385 O\n0.992176 0.615178 0.498091 O\n0.164095 0.930236 0.733374 O\n0.186421 0.078160 0.845435 O\n0.384822 0.007824 0.501909 O\n0.212008 0.690586 0.236056 O\n0.639726 0.734887 0.846868 O\n0.360274 0.265113 0.846868 O\n0.886233 0.521040 0.493236 O\n",
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"elements": [
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],
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"volume": 2502.013258629972,
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"formula_full": "Sr30 Fe20 Bi20 O92",
"formula_reduced": "Sr15Fe10(Bi5O23)2",
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"spacegroup": 21
},
{
"id": "mp-1192644",
"created_at": "2022-09-04T14:46:09.733791Z",
"structure_string": "Al4 Si4 O18\n1.0\n4.537812 2.608524 0.000000\n-4.537812 2.608524 0.000000\n0.000000 1.750976 14.850638\nAl Si O\n4 4 18\ndirect\n0.927850 0.445904 0.274915 Al\n0.445904 0.927850 0.774915 Al\n0.565488 0.719475 0.274958 Al\n0.719475 0.565488 0.774958 Al\n0.166751 0.358719 0.461514 Si\n0.358719 0.166751 0.961514 Si\n0.825637 0.675809 0.461517 Si\n0.675809 0.825637 0.961517 Si\n0.945499 0.465768 0.501619 O\n0.465768 0.945499 0.001619 O\n0.483279 0.540580 0.501970 O\n0.540580 0.483279 0.001970 O\n0.025819 0.007310 0.490235 O\n0.007310 0.025819 0.990235 O\n0.214855 0.436177 0.350295 O\n0.436177 0.214855 0.850295 O\n0.834209 0.675111 0.350387 O\n0.675111 0.834209 0.850387 O\n0.613685 0.064961 0.323766 O\n0.064961 0.613685 0.823766 O\n0.280227 0.726995 0.205191 O\n0.726995 0.280227 0.705191 O\n0.884625 0.104911 0.210764 O\n0.104911 0.884625 0.710764 O\n0.664075 0.490283 0.204169 O\n0.490283 0.664075 0.704169 O\n",
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"elements": [
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"formula_full": "Al4 Si4 O18",
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"spacegroup": 9
},
{
"id": "mp-1196928",
"created_at": "2022-09-04T14:46:09.695972Z",
"structure_string": "Mg2 Zr2 P4 H16 O24\n1.0\n5.359734 0.000000 0.000000\n-0.070144 9.519024 0.000000\n-0.273196 -1.201829 9.634457\nMg Zr P H O\n2 2 4 16 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.746390 0.251705 0.509895 Zr\n0.253610 0.748295 0.490105 Zr\n0.735573 0.549891 0.318704 P\n0.264427 0.450109 0.681296 P\n0.768067 0.938727 0.678371 P\n0.231933 0.061273 0.321629 P\n0.558206 0.092708 0.124997 H\n0.441794 0.907292 0.875003 H\n0.796489 0.175410 0.194071 H\n0.203511 0.824590 0.805929 H\n0.858437 0.741362 0.057734 H\n0.141563 0.258638 0.942266 H\n0.904691 0.837086 0.200585 H\n0.095309 0.162914 0.799415 H\n0.933566 0.551550 0.866627 H\n0.066434 0.448450 0.133373 H\n0.725082 0.640971 0.800246 H\n0.274918 0.359029 0.199754 H\n0.672042 0.236631 0.976089 H\n0.327958 0.763369 0.023911 H\n0.589763 0.278943 0.825807 H\n0.410237 0.721057 0.174193 H\n0.683389 0.410853 0.381397 O\n0.316611 0.589147 0.618603 O\n0.765186 0.516083 0.160977 O\n0.234814 0.483917 0.839023 O\n0.516814 0.654719 0.349728 O\n0.483186 0.345281 0.650272 O\n0.977407 0.622247 0.384124 O\n0.022593 0.377753 0.615876 O\n0.995324 0.844294 0.634099 O\n0.004676 0.155706 0.365901 O\n0.740337 0.945038 0.836753 O\n0.259663 0.054962 0.163247 O\n0.529620 0.873126 0.602939 O\n0.470380 0.126874 0.397061 O\n0.813164 0.090673 0.639612 O\n0.186836 0.909327 0.360388 O\n0.727312 0.130814 0.104096 O\n0.272688 0.869186 0.895904 O\n0.852472 0.839218 0.103334 O\n0.147528 0.160782 0.896666 O\n0.774257 0.603851 0.886124 O\n0.225743 0.396149 0.113876 O\n0.655991 0.315195 0.918596 O\n0.344009 0.684805 0.081404 O\n",
"nsites": 48,
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],
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"volume_molar": 6.166980370104568,
"formula_full": "Mg2 Zr2 P4 H16 O24",
"formula_reduced": "MgZrP2(H2O3)4",
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},
{
"id": "mp-28315",
"created_at": "2022-09-04T14:46:06.307890Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n6.742283 -6.667381 0.000000\n6.742283 6.667381 0.000000\n0.148972 0.000000 9.481042\nRb Cd Br\n8 2 12\ndirect\n0.750000 0.367560 0.132440 Rb\n0.132440 0.750000 0.367560 Rb\n0.367560 0.132440 0.750000 Rb\n0.250000 0.632440 0.867560 Rb\n0.867560 0.250000 0.632440 Rb\n0.632440 0.867560 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.212446 0.432571 0.557736 Br\n0.557736 0.212446 0.432571 Br\n0.432571 0.557736 0.212446 Br\n0.287554 0.942264 0.067429 Br\n0.067429 0.287554 0.942264 Br\n0.942264 0.067429 0.287554 Br\n0.787554 0.567429 0.442264 Br\n0.442264 0.787554 0.567429 Br\n0.567429 0.442264 0.787554 Br\n0.712446 0.057736 0.932571 Br\n0.057736 0.932571 0.712446 Br\n0.932571 0.712446 0.057736 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Cd-Rb",
"density": 3.637818430489527,
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