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{
"id": "mp-1199146",
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"structure_string": "Sr8 Fe5 Re5 O28\n1.0\n5.581147 0.000000 0.000000\n0.000000 5.581147 0.000000\n0.000000 0.000000 25.601904\nSr Fe Re O\n8 5 5 28\ndirect\n0.000000 0.500000 0.261263 Sr\n0.500000 0.000000 0.261263 Sr\n0.000000 0.500000 0.738737 Sr\n0.500000 0.000000 0.738737 Sr\n0.000000 0.500000 0.421980 Sr\n0.500000 0.000000 0.421980 Sr\n0.000000 0.500000 0.578020 Sr\n0.500000 0.000000 0.578020 Sr\n0.000000 0.000000 0.188538 Fe\n0.000000 0.000000 0.811462 Fe\n0.500000 0.500000 0.345703 Fe\n0.500000 0.500000 0.654297 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.190404 Re\n0.500000 0.500000 0.809596 Re\n0.000000 0.000000 0.343255 Re\n0.000000 0.000000 0.656745 Re\n0.500000 0.500000 0.500000 Re\n0.743396 0.256604 0.186386 O\n0.256604 0.743396 0.186386 O\n0.256604 0.256604 0.186386 O\n0.743396 0.743396 0.186386 O\n0.256604 0.743396 0.813614 O\n0.743396 0.256604 0.813614 O\n0.743396 0.743396 0.813614 O\n0.256604 0.256604 0.813614 O\n0.000000 0.000000 0.266572 O\n0.000000 0.000000 0.733428 O\n0.500000 0.500000 0.264239 O\n0.500000 0.500000 0.735761 O\n0.753353 0.246647 0.343456 O\n0.246647 0.753353 0.343456 O\n0.246647 0.246647 0.343456 O\n0.753353 0.753353 0.343456 O\n0.246647 0.753353 0.656544 O\n0.753353 0.246647 0.656544 O\n0.753353 0.753353 0.656544 O\n0.246647 0.246647 0.656544 O\n0.000000 0.000000 0.419795 O\n0.000000 0.000000 0.580205 O\n0.500000 0.500000 0.423237 O\n0.500000 0.500000 0.576763 O\n0.747117 0.252883 0.500000 O\n0.252883 0.747117 0.500000 O\n0.252883 0.252883 0.500000 O\n0.747117 0.747117 0.500000 O\n",
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"formula_full": "Sr8 Fe5 Re5 O28",
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{
"id": "mp-1246991",
"created_at": "2022-09-04T14:39:34.979193Z",
"structure_string": "Sr8 Mg4 Si8 O28\n1.0\n7.970080 0.000000 0.000000\n0.000000 8.655747 -3.899501\n0.000000 0.043445 9.626967\nSr Mg Si O\n8 4 8 28\ndirect\n0.449183 0.724158 0.799279 Sr\n0.267324 0.451862 0.023515 Sr\n0.232676 0.951862 0.523515 Sr\n0.949183 0.775842 0.700721 Sr\n0.550817 0.275842 0.200721 Sr\n0.050817 0.224158 0.299279 Sr\n0.767324 0.048138 0.476485 Sr\n0.732676 0.548138 0.976485 Sr\n0.108657 0.834299 0.115842 Mg\n0.391343 0.334299 0.615842 Mg\n0.891343 0.165701 0.884158 Mg\n0.608657 0.665701 0.384158 Mg\n0.726271 0.464137 0.580535 Si\n0.039890 0.366722 0.708412 Si\n0.273729 0.535864 0.419465 Si\n0.539890 0.133278 0.791588 Si\n0.226271 0.035863 0.919465 Si\n0.960110 0.633278 0.291588 Si\n0.773729 0.964136 0.080535 Si\n0.460110 0.866722 0.208412 Si\n0.278720 0.952505 0.265321 O\n0.451466 0.147352 0.643343 O\n0.919356 0.489997 0.662734 O\n0.580644 0.989997 0.162734 O\n0.419356 0.010003 0.837266 O\n0.946497 0.797479 0.440383 O\n0.951466 0.352648 0.856657 O\n0.907844 0.961454 0.209198 O\n0.553503 0.297479 0.940383 O\n0.686166 0.624906 0.560564 O\n0.407844 0.538546 0.290802 O\n0.446497 0.702521 0.059617 O\n0.092156 0.038546 0.790802 O\n0.221280 0.452505 0.765321 O\n0.048534 0.647352 0.143343 O\n0.729153 0.303807 0.429330 O\n0.053503 0.202521 0.559617 O\n0.229153 0.196193 0.070670 O\n0.721280 0.047495 0.734679 O\n0.080644 0.510003 0.337266 O\n0.770847 0.803807 0.929330 O\n0.313834 0.375094 0.439436 O\n0.778720 0.547495 0.234679 O\n0.548534 0.852648 0.356657 O\n0.186166 0.875094 0.939436 O\n0.813834 0.124906 0.060564 O\n0.270847 0.696193 0.570670 O\n0.592156 0.461454 0.709198 O\n",
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"elements": [
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],
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"density": 3.670099834274193,
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"formula_full": "Sr8 Mg4 Si8 O28",
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{
"id": "mp-769529",
"created_at": "2022-09-04T14:39:27.576997Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n5.227996 0.000000 0.000000\n0.130346 11.223657 0.000000\n0.101285 3.181582 10.783986\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.241491 0.114198 0.125254 Na\n0.750273 0.370630 0.371678 Na\n0.753877 0.627897 0.123819 Na\n0.756015 0.117810 0.629971 Na\n0.242727 0.585786 0.333701 Na\n0.757273 0.414214 0.666299 Na\n0.243985 0.882190 0.370029 Na\n0.249727 0.629370 0.628322 Na\n0.246123 0.372103 0.876181 Na\n0.758509 0.885802 0.874746 Na\n0.777194 0.299581 0.054963 Mn\n0.219194 0.191366 0.447180 Mn\n0.780806 0.808634 0.552820 Mn\n0.222806 0.700419 0.945037 Mn\n0.705217 0.084076 0.331574 P\n0.298873 0.416225 0.163882 P\n0.701127 0.583775 0.836118 P\n0.294783 0.915924 0.668426 P\n0.276097 0.837431 0.088405 C\n0.266168 0.346244 0.593946 C\n0.733832 0.653756 0.406054 C\n0.723903 0.162569 0.911595 C\n0.794640 0.136156 0.194025 O\n0.406451 0.092318 0.336565 O\n0.165128 0.340813 0.087731 O\n0.819291 0.162897 0.411903 O\n0.598616 0.401564 0.148862 O\n0.207027 0.052590 0.620484 O\n0.230157 0.557507 0.118049 O\n0.229994 0.373863 0.303462 O\n0.471554 0.303801 0.553167 O\n0.480782 0.797235 0.045339 O\n0.059874 0.798701 0.049711 O\n0.043125 0.317431 0.560278 O\n0.729385 0.096284 0.838449 O\n0.716824 0.581620 0.334235 O\n0.283176 0.418380 0.665765 O\n0.270615 0.903716 0.161551 O\n0.956875 0.682569 0.439722 O\n0.940126 0.201299 0.950289 O\n0.528446 0.696199 0.446833 O\n0.519218 0.202765 0.954661 O\n0.769843 0.442493 0.881951 O\n0.792973 0.947410 0.379516 O\n0.770006 0.626137 0.696538 O\n0.401384 0.598436 0.851138 O\n0.180709 0.837103 0.588097 O\n0.834872 0.659187 0.912269 O\n0.593549 0.907682 0.663435 O\n0.205360 0.863844 0.805975 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.806788809832968,
"density_atomic": 0.07901709448872052,
"volume": 632.7744689111211,
"volume_molar": 7.621313842234031,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.89798261,
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"updated_at": "2021-11-28T01:34:33.662000Z",
"spacegroup": 2
},
{
"id": "mp-1222198",
"created_at": "2022-09-04T14:46:21.534882Z",
"structure_string": "Mg2 Zn2 H24 C8 O24\n1.0\n7.288180 0.000000 0.000000\n0.000000 8.781905 0.000000\n0.000000 1.244169 9.356584\nMg Zn H C O\n2 2 24 8 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.598140 0.803584 0.735477 H\n0.098140 0.196416 0.764523 H\n0.401860 0.196416 0.264523 H\n0.901860 0.803584 0.235477 H\n0.981333 0.825969 0.603895 H\n0.481333 0.174031 0.896105 H\n0.018667 0.174031 0.396105 H\n0.518667 0.825969 0.103895 H\n0.403756 0.736475 0.451701 H\n0.903756 0.263525 0.048299 H\n0.596244 0.263525 0.548299 H\n0.096244 0.736475 0.951701 H\n0.291425 0.569848 0.724213 H\n0.791425 0.430152 0.775787 H\n0.708575 0.430152 0.275787 H\n0.208575 0.569848 0.224213 H\n0.617026 0.716862 0.490259 H\n0.117026 0.283138 0.009741 H\n0.382974 0.283138 0.509741 H\n0.882974 0.716862 0.990259 H\n0.645988 0.971433 0.776190 H\n0.145988 0.028567 0.723810 H\n0.354012 0.028567 0.223810 H\n0.854012 0.971433 0.276190 H\n0.226849 0.462019 0.773509 C\n0.726849 0.537981 0.726491 C\n0.773151 0.537981 0.226491 C\n0.273151 0.462019 0.273509 C\n0.121860 0.821582 0.560370 C\n0.621860 0.178418 0.939630 C\n0.878140 0.178418 0.439630 C\n0.378140 0.821582 0.060370 C\n0.165527 0.704642 0.500446 O\n0.665527 0.295358 0.999554 O\n0.834473 0.295358 0.499554 O\n0.334473 0.704642 0.000446 O\n0.277554 0.408025 0.899149 O\n0.777554 0.591975 0.600851 O\n0.722446 0.591975 0.100851 O\n0.222446 0.408025 0.399149 O\n0.107678 0.400681 0.701192 O\n0.607678 0.599319 0.798808 O\n0.892322 0.599319 0.298808 O\n0.392322 0.400681 0.201192 O\n0.527677 0.781166 0.429707 O\n0.027677 0.218834 0.070293 O\n0.472323 0.218834 0.570293 O\n0.972323 0.781166 0.929707 O\n0.225546 0.933592 0.576805 O\n0.725546 0.066408 0.923195 O\n0.774454 0.066408 0.423195 O\n0.274454 0.933592 0.076805 O\n0.605437 0.914097 0.698286 O\n0.105437 0.085903 0.801714 O\n0.394563 0.085903 0.301714 O\n0.894563 0.914097 0.198286 O\n",
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"volume": 598.859779003372,
"volume_molar": 6.010696474434664,
"formula_full": "Mg2 Zn2 H24 C8 O24",
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"energy": -363.88740457,
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"updated_at": "2021-11-28T01:37:28.901000Z",
"spacegroup": 14
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{
"id": "mp-766547",
"created_at": "2022-09-04T14:48:21.198943Z",
"structure_string": "Li12 Co1 Ni3 P4 C4 O28\n1.0\n6.416122 0.000000 0.000000\n0.000000 8.350233 0.000000\n0.000000 0.811580 9.925176\nLi Co Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.904085 0.618629 Li\n0.000000 0.904840 0.118476 Li\n0.228435 0.723699 0.877094 Li\n0.771565 0.723699 0.877094 Li\n0.227939 0.723749 0.377023 Li\n0.772061 0.723749 0.377023 Li\n0.729066 0.276233 0.624206 Li\n0.270934 0.276233 0.624206 Li\n0.728718 0.276022 0.122429 Li\n0.271282 0.276022 0.122429 Li\n0.500000 0.095538 0.881474 Li\n0.500000 0.095365 0.381523 Li\n0.000000 0.332979 0.394934 Co\n0.500000 0.667460 0.604230 Ni\n0.500000 0.667475 0.103592 Ni\n0.000000 0.333319 0.896284 Ni\n0.000000 0.585976 0.640712 P\n0.000000 0.586557 0.138763 P\n0.500000 0.414871 0.860270 P\n0.500000 0.414891 0.360171 P\n0.500000 0.961521 0.648161 C\n0.500000 0.961491 0.148195 C\n0.000000 0.038722 0.851753 C\n0.000000 0.035947 0.351312 C\n0.500000 0.924021 0.524518 O\n0.000000 0.890844 0.821311 O\n0.500000 0.924200 0.024598 O\n0.500000 0.845278 0.743414 O\n0.000000 0.888252 0.321003 O\n0.500000 0.845066 0.243440 O\n0.187414 0.691400 0.588610 O\n0.812586 0.691400 0.588610 O\n0.187500 0.691538 0.086905 O\n0.812500 0.691538 0.086905 O\n0.500000 0.582705 0.914371 O\n0.000000 0.563799 0.798004 O\n0.500000 0.582212 0.414926 O\n0.000000 0.565793 0.296508 O\n0.500000 0.437489 0.702983 O\n0.000000 0.417931 0.586882 O\n0.500000 0.437471 0.203352 O\n0.000000 0.417761 0.086402 O\n0.312614 0.309026 0.911851 O\n0.687386 0.309026 0.911851 O\n0.687257 0.308554 0.411834 O\n0.312743 0.308554 0.411834 O\n0.000000 0.155177 0.756493 O\n0.500000 0.109561 0.678494 O\n0.000000 0.151910 0.255680 O\n0.000000 0.076266 0.975366 O\n0.500000 0.109530 0.178781 O\n0.000000 0.073250 0.475090 O\n",
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"elements": [
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"volume": 531.7523574360316,
"volume_molar": 6.158245280656951,
"formula_full": "Li12 Co1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CoNi3P4(CO7)4",
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{
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"created_at": "2022-09-04T14:39:31.606154Z",
"structure_string": "U4 V4 Cu4 O40\n1.0\n0.000000 8.234186 0.000000\n-0.193385 0.000000 9.763664\n10.408960 0.000000 -2.640489\nU V Cu O\n4 4 4 40\ndirect\n0.517212 0.995703 0.678768 U\n0.017212 0.004297 0.821232 U\n0.482788 0.004297 0.321232 U\n0.982788 0.995703 0.178768 U\n0.359842 0.910863 0.939663 V\n0.859842 0.089137 0.560337 V\n0.640158 0.089137 0.060337 V\n0.140158 0.910863 0.439663 V\n0.537534 0.566920 0.900426 Cu\n0.037534 0.433080 0.599574 Cu\n0.462466 0.433080 0.099574 Cu\n0.962466 0.566920 0.400426 Cu\n0.289969 0.933873 0.783386 O\n0.789969 0.066127 0.716614 O\n0.710031 0.066127 0.216614 O\n0.210031 0.933873 0.283386 O\n0.959037 0.818658 0.767891 O\n0.459037 0.181342 0.732109 O\n0.040963 0.181342 0.232109 O\n0.540963 0.818658 0.267891 O\n0.576918 0.810261 0.629681 O\n0.076918 0.189739 0.870319 O\n0.423082 0.189739 0.370319 O\n0.923082 0.810261 0.129681 O\n0.058218 0.012064 0.604958 O\n0.558218 0.987936 0.895042 O\n0.941782 0.987936 0.395042 O\n0.441782 0.012064 0.104958 O\n0.654264 0.043490 0.499539 O\n0.154264 0.956510 0.000461 O\n0.345736 0.956510 0.500461 O\n0.845736 0.043490 0.999539 O\n0.895318 0.262003 0.574973 O\n0.395318 0.737997 0.925027 O\n0.104682 0.737997 0.425027 O\n0.604682 0.262003 0.074973 O\n0.424056 0.415159 0.928565 O\n0.924056 0.584841 0.571435 O\n0.575944 0.584841 0.071435 O\n0.075944 0.415159 0.428565 O\n0.529766 0.514279 0.715905 O\n0.029766 0.485721 0.784095 O\n0.470234 0.485721 0.284095 O\n0.970234 0.514279 0.215905 O\n0.806358 0.593189 0.882014 O\n0.306358 0.406811 0.617986 O\n0.193642 0.406811 0.117986 O\n0.693642 0.593189 0.382014 O\n0.880745 0.470516 0.836333 O\n0.380745 0.529484 0.663667 O\n0.119255 0.529484 0.163667 O\n0.619255 0.470516 0.336333 O\n",
"nsites": 52,
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"total_magnetization": 39.1611929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.777000Z",
"spacegroup": 8
}
]
}