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{
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{
"id": "mp-756806",
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"structure_string": "Li4 Mn3 Cr1 P4 O16\n1.0\n6.226091 0.000000 0.000000\n0.000000 4.791386 0.000000\n0.000000 0.177658 10.472894\nLi Mn Cr P O\n4 3 1 4 16\ndirect\n0.249345 0.002993 0.998521 Li\n0.750655 0.002993 0.998521 Li\n0.751221 0.499621 0.501068 Li\n0.248779 0.499621 0.501068 Li\n0.000000 0.029716 0.280842 Mn\n0.000000 0.469807 0.782062 Mn\n0.500000 0.529332 0.218503 Mn\n0.500000 0.951777 0.715952 Cr\n0.500000 0.085917 0.410031 P\n0.500000 0.411337 0.904832 P\n0.000000 0.592272 0.092392 P\n0.000000 0.911878 0.591869 P\n0.500000 0.196738 0.549270 O\n0.300995 0.222820 0.341263 O\n0.699005 0.222820 0.341263 O\n0.000000 0.233242 0.594102 O\n0.000000 0.270639 0.097575 O\n0.298483 0.281537 0.839367 O\n0.701517 0.281537 0.839367 O\n0.500000 0.295909 0.044904 O\n0.000000 0.716009 0.954284 O\n0.800591 0.722813 0.161627 O\n0.199409 0.722813 0.161627 O\n0.500000 0.734866 0.895989 O\n0.500000 0.764856 0.404760 O\n0.802194 0.777804 0.662069 O\n0.197806 0.777804 0.662069 O\n0.000000 0.790530 0.454803 O\n",
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"formula_full": "Li4 Mn3 Cr1 P4 O16",
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{
"id": "mp-1096879",
"created_at": "2022-09-04T14:46:05.401567Z",
"structure_string": "Ba1 Ho2 O4\n1.0\n3.192455 0.000000 0.000000\n0.000000 7.523399 1.946305\n0.000000 2.479353 6.237006\nBa Ho O\n1 2 4\ndirect\n0.250000 0.834582 0.735066 Ba\n0.750000 0.464974 0.468777 Ho\n0.750000 0.203620 0.002403 Ho\n0.250000 0.162065 0.748695 O\n0.250000 0.503160 0.723818 O\n0.250000 0.090814 0.262101 O\n0.250000 0.597384 0.208195 O\n",
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"volume": 134.39567548817203,
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"formula_full": "Ba1 Ho2 O4",
"formula_reduced": "BaHo2O4",
"formula_anonymous": "AB2C4",
"energy": -52.62186652,
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"energy_uncorrected": -49.87386652,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.849000Z",
"spacegroup": 6
},
{
"id": "mp-1236025",
"created_at": "2022-09-04T14:42:55.243131Z",
"structure_string": "Li1 Fe8 O16\n1.0\n0.000000 2.969187 0.000000\n0.301074 0.000000 10.224069\n10.138371 0.000000 -0.285691\nLi Fe O\n1 8 16\ndirect\n0.500000 0.601008 0.547223 Li\n0.000000 0.119763 0.334053 Fe\n0.000000 0.633869 0.152824 Fe\n0.500000 0.617830 0.834778 Fe\n0.500000 0.137016 0.651037 Fe\n0.000000 0.822802 0.672698 Fe\n0.000000 0.302328 0.851227 Fe\n0.500000 0.320053 0.168242 Fe\n0.500000 0.805536 0.350939 Fe\n0.000000 0.315449 0.293273 O\n0.000000 0.307579 0.044594 O\n0.000000 0.675288 0.361210 O\n0.000000 0.928172 0.338753 O\n0.500000 0.812967 0.794784 O\n0.500000 0.802574 0.545799 O\n0.500000 0.179542 0.847804 O\n0.500000 0.425095 0.836726 O\n0.000000 0.621446 0.691331 O\n0.000000 0.630892 0.957345 O\n0.000000 0.261693 0.654598 O\n0.000000 0.013156 0.663702 O\n0.500000 0.124866 0.210620 O\n0.500000 0.133571 0.457681 O\n0.500000 0.757752 0.161365 O\n0.500000 0.511253 0.168646 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 3.8258585250602404,
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"volume": 308.0276720142158,
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"formula_full": "Li1 Fe8 O16",
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"updated_at": "2021-11-28T01:35:54.765000Z",
"spacegroup": 6
},
{
"id": "mp-1233671",
"created_at": "2022-09-04T14:42:56.057831Z",
"structure_string": "Mg1 Mn2 Fe2 P4 O16\n1.0\n10.042760 0.000788 0.146291\n0.000468 6.000820 0.000188\n0.070099 0.000162 5.049442\nMg Mn Fe P O\n1 2 2 4 16\ndirect\n0.930409 0.249991 0.929063 Mg\n0.225381 0.750080 0.432672 Mn\n0.287117 0.250171 0.937791 Mn\n0.716865 0.749993 0.064950 Fe\n0.754700 0.249967 0.513525 Fe\n0.094834 0.249913 0.403452 P\n0.401923 0.750110 0.886212 P\n0.593152 0.250023 0.085815 P\n0.910101 0.749996 0.621854 P\n0.061153 0.749981 0.654009 O\n0.095955 0.249955 0.708415 O\n0.165129 0.046896 0.270928 O\n0.165085 0.452779 0.270808 O\n0.337127 0.549636 0.743092 O\n0.337238 0.950716 0.743367 O\n0.374617 0.749884 0.191849 O\n0.449743 0.250071 0.175854 O\n0.556634 0.749952 0.857081 O\n0.617239 0.250026 0.787390 O\n0.672941 0.048575 0.215224 O\n0.672965 0.451399 0.215216 O\n0.847440 0.544860 0.783354 O\n0.847426 0.955159 0.783318 O\n0.865025 0.749980 0.336505 O\n0.944800 0.249891 0.318067 O\n",
"nsites": 25,
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"elements": [
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"Fe",
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"O"
],
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"density": 3.415350329074153,
"density_atomic": 0.08217141645551866,
"volume": 304.24204764114165,
"volume_molar": 7.3287537440223245,
"formula_full": "Mg1 Mn2 Fe2 P4 O16",
"formula_reduced": "MgMn2Fe2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -198.94825292,
"energy_per_atom": -7.957930116799999,
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"updated_at": "2021-11-28T01:36:08.812000Z",
"spacegroup": 6
},
{
"id": "mp-777638",
"created_at": "2022-09-04T14:42:56.813626Z",
"structure_string": "Fe10 O11 F9\n1.0\n15.374159 0.000000 0.000000\n0.000000 4.735550 0.000000\n0.000000 0.194545 4.746614\nFe O F\n10 11 9\ndirect\n0.397011 0.999214 0.985279 Fe\n0.602989 0.999214 0.985279 Fe\n0.799414 0.957168 0.998288 Fe\n0.000000 0.955488 0.989275 Fe\n0.200586 0.957168 0.998288 Fe\n0.500000 0.497957 0.490511 Fe\n0.897128 0.537948 0.497552 Fe\n0.691258 0.535151 0.511426 Fe\n0.102872 0.537948 0.497552 Fe\n0.308742 0.535151 0.511426 Fe\n0.696936 0.810134 0.810523 O\n0.898576 0.798456 0.809017 O\n0.101424 0.798456 0.809017 O\n0.303064 0.810134 0.810523 O\n0.408116 0.698723 0.297580 O\n0.591884 0.698723 0.297580 O\n0.794601 0.690357 0.316171 O\n0.000000 0.691095 0.311595 O\n0.205399 0.690357 0.316171 O\n0.406675 0.309578 0.687591 O\n0.593325 0.309578 0.687591 O\n0.500000 0.813392 0.799001 F\n0.796610 0.299675 0.705500 F\n0.000000 0.297896 0.701682 F\n0.203390 0.299675 0.705500 F\n0.500000 0.190567 0.179778 F\n0.897670 0.192233 0.198828 F\n0.698630 0.198164 0.196322 F\n0.301370 0.198164 0.196322 F\n0.102330 0.192233 0.198828 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.350686609778474,
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"volume": 345.5777005351003,
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"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.28839916,
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"updated_at": "2021-11-28T01:36:01.699000Z",
"spacegroup": 6
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{
"id": "mp-775261",
"created_at": "2022-09-04T14:42:56.756229Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.165111 0.000000 0.000000\n0.000000 8.243761 0.000000\n0.000000 0.037829 14.309076\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707243 0.990238 Li\n0.500000 0.658312 0.357594 Li\n0.500000 0.632043 0.651133 Li\n0.500000 0.207240 0.492037 Li\n0.500000 0.158636 0.857553 Li\n0.500000 0.132983 0.150666 Li\n0.000000 0.866745 0.506283 Mn\n0.000000 0.808181 0.179766 Mn\n0.000000 0.365500 0.005945 Mn\n0.000000 0.825051 0.816079 Fe\n0.000000 0.324478 0.316649 Fe\n0.000000 0.312081 0.680240 Fe\n0.500000 0.000796 0.668081 B\n0.000000 0.000232 0.998732 B\n0.500000 0.002129 0.333345 B\n0.500000 0.498178 0.167591 B\n0.000000 0.498753 0.499314 B\n0.500000 0.501321 0.832497 B\n0.500000 0.991001 0.430088 O\n0.500000 0.982656 0.764669 O\n0.500000 0.862972 0.611354 O\n0.500000 0.861897 0.279815 O\n0.000000 0.846091 0.958153 O\n0.500000 0.651480 0.125932 O\n0.500000 0.653365 0.790116 O\n0.000000 0.636513 0.443298 O\n0.000000 0.512518 0.596534 O\n0.500000 0.489022 0.929092 O\n0.500000 0.482428 0.264385 O\n0.500000 0.360760 0.111331 O\n0.500000 0.361624 0.777895 O\n0.000000 0.345501 0.458192 O\n0.500000 0.154986 0.627859 O\n0.500000 0.153513 0.290223 O\n0.000000 0.136939 0.941762 O\n0.000000 0.016831 0.095559 O\n",
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"formula_full": "Li6 Mn3 Fe3 B6 O18",
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"spacegroup": 6
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{
"id": "mp-756054",
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"structure_string": "Zr8 N8 O4\n1.0\n3.157128 0.000000 0.000000\n0.000000 8.528968 0.000000\n0.000000 0.044580 8.605889\nZr N O\n8 8 4\ndirect\n0.000000 0.826283 0.999478 Zr\n0.000000 0.498012 0.809539 Zr\n0.500000 0.996216 0.682789 Zr\n0.500000 0.318402 0.503307 Zr\n0.000000 0.678049 0.487324 Zr\n0.000000 0.996957 0.318680 Zr\n0.500000 0.505020 0.187170 Zr\n0.500000 0.183328 0.005481 Zr\n0.000000 0.057290 0.875761 N\n0.500000 0.553001 0.623653 N\n0.000000 0.130784 0.550049 N\n0.500000 0.868543 0.457968 N\n0.000000 0.440280 0.374340 N\n0.000000 0.694063 0.228889 N\n0.500000 0.944450 0.122845 N\n0.000000 0.372319 0.041045 N\n0.500000 0.633514 0.949871 O\n0.500000 0.313619 0.774449 O\n0.000000 0.800237 0.735930 O\n0.500000 0.189634 0.271434 O\n",
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"formula_full": "Zr8 N8 O4",
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{
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"created_at": "2022-09-04T14:42:56.716151Z",
"structure_string": "Fe2 Cu3 Sn6 Se16\n1.0\n7.724130 0.000000 0.000000\n0.000000 7.676698 0.000000\n0.000000 0.114594 10.880900\nFe Cu Sn Se\n2 3 6 16\ndirect\n0.500000 0.254066 0.247059 Fe\n0.000000 0.753246 0.750084 Fe\n0.000000 0.991710 0.130562 Cu\n0.500000 0.490054 0.627424 Cu\n0.500000 0.010380 0.870088 Cu\n0.000000 0.251060 0.743545 Sn\n0.500000 0.743271 0.251809 Sn\n0.759398 0.002775 0.499768 Sn\n0.248857 0.499873 0.002519 Sn\n0.240602 0.002775 0.499768 Sn\n0.751143 0.499873 0.002519 Sn\n0.000000 0.263382 0.493501 Se\n0.500000 0.753719 0.998621 Se\n0.000000 0.749848 0.529419 Se\n0.500000 0.248270 0.019756 Se\n0.227645 0.978024 0.750862 Se\n0.725464 0.471393 0.250650 Se\n0.772355 0.978024 0.750862 Se\n0.274536 0.471393 0.250650 Se\n0.500000 0.751174 0.502320 Se\n0.000000 0.245811 0.999198 Se\n0.500000 0.249525 0.477344 Se\n0.000000 0.750922 0.978214 Se\n0.270794 0.019823 0.248928 Se\n0.773019 0.524893 0.750301 Se\n0.729206 0.019823 0.248928 Se\n0.226981 0.524893 0.750301 Se\n",
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{
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"structure_string": "H8 C16 O16\n1.0\n11.470851 0.000000 0.000000\n0.000000 6.091537 0.000000\n0.000000 0.001278 6.091921\nH C O\n8 16 16\ndirect\n0.000000 0.226868 0.737501 H\n0.000000 0.733577 0.259186 H\n0.749996 0.771159 0.266130 H\n0.750015 0.240805 0.769071 H\n0.500000 0.759004 0.230967 H\n0.500000 0.228961 0.734239 H\n0.250004 0.771159 0.266130 H\n0.249985 0.240805 0.769071 H\n0.000000 0.897984 0.691843 C\n0.000000 0.801665 0.910670 C\n0.000000 0.682045 0.593244 C\n0.000000 0.580543 0.812067 C\n0.749965 0.317906 0.413357 C\n0.749868 0.416663 0.191561 C\n0.749996 0.197210 0.096511 C\n0.750086 0.099734 0.311878 C\n0.500000 0.899942 0.688242 C\n0.500000 0.802345 0.903548 C\n0.500000 0.681707 0.586768 C\n0.500000 0.582878 0.808532 C\n0.250132 0.416663 0.191561 C\n0.250035 0.317906 0.413357 C\n0.250004 0.197210 0.096511 C\n0.249914 0.099734 0.311878 C\n0.000000 0.878506 0.102922 O\n0.000000 0.389455 0.888793 O\n0.000000 0.604842 0.397997 O\n0.000000 0.093110 0.612577 O\n0.750040 0.903960 0.390639 O\n0.750015 0.394526 0.604755 O\n0.749885 0.607772 0.114059 O\n0.749999 0.117012 0.901275 O\n0.500000 0.882707 0.098819 O\n0.500000 0.605184 0.395338 O\n0.500000 0.391804 0.885953 O\n0.500000 0.095679 0.609621 O\n0.249960 0.903960 0.390639 O\n0.250115 0.607772 0.114059 O\n0.249985 0.394526 0.604755 O\n0.250001 0.117012 0.901275 O\n",
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