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{
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"results": [
{
"id": "mp-1026482",
"created_at": "2022-09-04T14:46:31.606810Z",
"structure_string": "Hf1 Mg14 Mo1\n1.0\n6.374088 0.174396 0.000000\n-3.036013 5.258528 0.000000\n0.000000 0.000000 10.124911\nHf Mg Mo\n1 14 1\ndirect\n0.153532 0.826765 0.125000 Hf\n0.161746 0.330872 0.625000 Mg\n0.167130 0.833565 0.625000 Mg\n0.654619 0.331247 0.125000 Mg\n0.662277 0.328938 0.625000 Mg\n0.654619 0.823370 0.125000 Mg\n0.662277 0.833338 0.625000 Mg\n0.333276 0.171381 0.367150 Mg\n0.333276 0.171381 0.882850 Mg\n0.333276 0.661895 0.367150 Mg\n0.333276 0.661895 0.882850 Mg\n0.852196 0.176099 0.361673 Mg\n0.852196 0.176099 0.888327 Mg\n0.844622 0.672311 0.377487 Mg\n0.844622 0.672311 0.872513 Mg\n0.157064 0.328531 0.125000 Mo\n",
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{
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"nsites": 12,
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"volume": 137.53375009925787,
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"formula_full": "Co4 O2 F6",
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"spacegroup": 8
},
{
"id": "mp-1232252",
"created_at": "2022-09-04T14:46:31.738353Z",
"structure_string": "Ho16 Mg8 S32\n1.0\n7.536621 0.000000 0.000000\n0.000000 12.628418 0.000000\n0.000000 0.000000 12.765275\nHo Mg S\n16 8 32\ndirect\n0.884167 0.108720 0.685595 Ho\n0.115833 0.891280 0.185595 Ho\n0.884167 0.391280 0.185595 Ho\n0.115833 0.608720 0.685595 Ho\n0.382804 0.127082 0.326138 Ho\n0.617196 0.872918 0.826138 Ho\n0.382804 0.372918 0.826138 Ho\n0.617196 0.627082 0.326138 Ho\n0.630230 0.133868 0.992276 Ho\n0.369770 0.866132 0.492276 Ho\n0.630230 0.366132 0.492276 Ho\n0.369770 0.633868 0.992276 Ho\n0.130084 0.134172 0.991571 Ho\n0.869916 0.865828 0.491571 Ho\n0.130084 0.365828 0.491571 Ho\n0.869916 0.634172 0.991571 Ho\n0.383202 0.111374 0.691576 Mg\n0.616798 0.888626 0.191576 Mg\n0.383202 0.388626 0.191576 Mg\n0.616798 0.611374 0.691576 Mg\n0.879714 0.126213 0.321373 Mg\n0.120286 0.873787 0.821373 Mg\n0.879714 0.373787 0.821373 Mg\n0.120286 0.626213 0.321373 Mg\n0.877653 0.013337 0.877593 S\n0.122347 0.986663 0.377593 S\n0.877653 0.486663 0.377593 S\n0.122347 0.513337 0.877593 S\n0.377784 0.032219 0.130697 S\n0.622216 0.967781 0.630697 S\n0.377784 0.467781 0.630697 S\n0.622216 0.532219 0.130697 S\n0.374437 0.022239 0.870372 S\n0.625563 0.977761 0.370372 S\n0.374437 0.477761 0.370372 S\n0.625563 0.522239 0.870372 S\n0.875040 0.043000 0.136516 S\n0.124960 0.957000 0.636516 S\n0.875040 0.457000 0.636516 S\n0.124960 0.543000 0.136516 S\n0.880640 0.212154 0.502180 S\n0.119360 0.787846 0.002180 S\n0.880640 0.287846 0.002180 S\n0.119360 0.712154 0.502180 S\n0.380639 0.213102 0.518889 S\n0.619361 0.786898 0.018889 S\n0.380639 0.286898 0.018889 S\n0.619361 0.713102 0.518889 S\n0.131134 0.232164 0.775321 S\n0.868866 0.767836 0.275321 S\n0.131134 0.267836 0.275321 S\n0.868866 0.732164 0.775321 S\n0.633937 0.232543 0.776905 S\n0.366063 0.767457 0.276905 S\n0.633937 0.267457 0.276905 S\n0.366063 0.732543 0.776905 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.27489314289407,
"density_atomic": 0.04609270831461448,
"volume": 1214.9427110631345,
"volume_molar": 13.065278609568223,
"formula_full": "Ho16 Mg8 S32",
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"formula_anonymous": "AB2C4",
"energy": -339.32462685,
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"updated_at": "2021-11-28T01:37:36.270000Z",
"spacegroup": 29
},
{
"id": "mp-1196703",
"created_at": "2022-09-04T14:46:32.035698Z",
"structure_string": "Er22 Sn20\n1.0\n-5.783684 5.783684 8.463009\n5.783684 -5.783684 8.463009\n5.783684 5.783684 -8.463009\nEr Sn\n22 20\ndirect\n0.811455 0.063628 0.252173 Er\n0.811455 0.559283 0.747827 Er\n0.063628 0.811455 0.252173 Er\n0.559283 0.811455 0.747827 Er\n0.188545 0.936372 0.747827 Er\n0.188545 0.440717 0.252173 Er\n0.936372 0.188545 0.747827 Er\n0.440717 0.188545 0.252173 Er\n0.174783 0.174783 0.349566 Er\n0.825217 0.825217 0.650434 Er\n0.174783 0.825217 0.000000 Er\n0.825217 0.174783 0.000000 Er\n0.664080 0.664080 0.000000 Er\n0.335920 0.335920 0.000000 Er\n0.602213 0.931760 0.329547 Er\n0.602213 0.272665 0.670453 Er\n0.931760 0.602213 0.329547 Er\n0.272665 0.602213 0.670453 Er\n0.397787 0.068240 0.670453 Er\n0.397787 0.727335 0.329547 Er\n0.068240 0.397787 0.670453 Er\n0.727335 0.397787 0.329547 Er\n0.356105 0.000000 0.356105 Sn\n0.643895 0.000000 0.643895 Sn\n0.000000 0.643895 0.643895 Sn\n0.000000 0.356105 0.356105 Sn\n0.887298 0.887298 0.000000 Sn\n0.112702 0.112702 0.000000 Sn\n0.370501 0.370501 0.741001 Sn\n0.629499 0.629499 0.258999 Sn\n0.370501 0.629499 0.000000 Sn\n0.629499 0.370501 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.881950 0.881950 0.412968 Sn\n0.468982 0.468982 0.587032 Sn\n0.881950 0.468982 0.000000 Sn\n0.468982 0.881950 0.000000 Sn\n0.118050 0.118050 0.587032 Sn\n0.531018 0.531018 0.412968 Sn\n0.118050 0.531018 0.000000 Sn\n0.531018 0.118050 0.000000 Sn\n",
"nsites": 42,
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"elements": [
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"density": 8.877491999272754,
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"formula_full": "Er22 Sn20",
"formula_reduced": "Er11Sn10",
"formula_anonymous": "A10B11",
"energy": -210.29970411,
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"spacegroup": 139
},
{
"id": "mp-618788",
"created_at": "2022-09-04T14:46:32.080022Z",
"structure_string": "Ba2 Cu20 P8\n1.0\n1.944378 11.676098 0.000000\n-1.944378 11.676098 0.000000\n0.000000 0.424572 9.538324\nBa Cu P\n2 20 8\ndirect\n0.856724 0.856724 0.782628 Ba\n0.143276 0.143276 0.217372 Ba\n0.849111 0.849111 0.147646 Cu\n0.048778 0.048778 0.927551 Cu\n0.723364 0.723364 0.431675 Cu\n0.951222 0.951222 0.072449 Cu\n0.712660 0.712660 0.698452 Cu\n0.833381 0.833381 0.427611 Cu\n0.276636 0.276636 0.568325 Cu\n0.414163 0.414163 0.272413 Cu\n0.473992 0.473992 0.882103 Cu\n0.057122 0.057122 0.547947 Cu\n0.286298 0.286298 0.035162 Cu\n0.150889 0.150889 0.852354 Cu\n0.166619 0.166619 0.572389 Cu\n0.287340 0.287340 0.301548 Cu\n0.533471 0.533471 0.381727 Cu\n0.526008 0.526008 0.117897 Cu\n0.585837 0.585837 0.727587 Cu\n0.466529 0.466529 0.618273 Cu\n0.942878 0.942878 0.452053 Cu\n0.713702 0.713702 0.964838 Cu\n0.392419 0.392419 0.036690 P\n0.377692 0.377692 0.501821 P\n0.246745 0.246745 0.809576 P\n0.622308 0.622308 0.498179 P\n0.607581 0.607581 0.963310 P\n0.007843 0.007843 0.266152 P\n0.753255 0.753255 0.190424 P\n0.992157 0.992157 0.733848 P\n",
"nsites": 30,
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"volume": 433.0923336984452,
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"formula_full": "Ba2 Cu20 P8",
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"energy": -135.57585243,
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"updated_at": "2021-11-28T01:37:33.476000Z",
"spacegroup": 12
},
{
"id": "mp-1195902",
"created_at": "2022-09-04T14:46:32.098480Z",
"structure_string": "H24 Pb4 C8 S8 O28\n1.0\n9.444102 0.000000 0.000000\n4.199911 9.257479 0.000000\n1.038013 1.687820 10.418602\nH Pb C S O\n24 4 8 8 28\ndirect\n0.841417 0.135941 0.247093 H\n0.158583 0.864059 0.752907 H\n0.968482 0.045282 0.121573 H\n0.031518 0.954718 0.878427 H\n0.902409 0.240202 0.114146 H\n0.097591 0.759798 0.885854 H\n0.886225 0.783768 0.137530 H\n0.113775 0.216232 0.862470 H\n0.892113 0.617587 0.236278 H\n0.107887 0.382413 0.763722 H\n0.010013 0.608895 0.089883 H\n0.989987 0.391105 0.910117 H\n0.973834 0.882543 0.423212 H\n0.026166 0.117457 0.576788 H\n0.075107 0.845630 0.271888 H\n0.924893 0.154370 0.728112 H\n0.091063 0.696084 0.397982 H\n0.908937 0.303916 0.602018 H\n0.084850 0.230715 0.390348 H\n0.915150 0.769285 0.609652 H\n0.998147 0.425054 0.391614 H\n0.001853 0.574946 0.608386 H\n0.094194 0.353592 0.247948 H\n0.905806 0.646408 0.752052 H\n0.474303 0.554780 0.194211 Pb\n0.525697 0.445220 0.805789 Pb\n0.445104 0.997151 0.227979 Pb\n0.554896 0.002849 0.772021 Pb\n0.872744 0.145427 0.144544 C\n0.127256 0.854573 0.855456 C\n0.900670 0.671074 0.138081 C\n0.099330 0.328926 0.861919 C\n0.077742 0.810025 0.375898 C\n0.922258 0.189975 0.624102 C\n0.093291 0.335013 0.353029 C\n0.906709 0.664987 0.646971 C\n0.708224 0.174490 0.057904 S\n0.291776 0.825510 0.942096 S\n0.744376 0.678729 0.052616 S\n0.255624 0.321271 0.947384 S\n0.243956 0.820407 0.430148 S\n0.756044 0.179593 0.569852 S\n0.272879 0.324490 0.401021 S\n0.727121 0.675510 0.598979 S\n0.710726 0.455251 0.332231 O\n0.289274 0.544749 0.667769 O\n0.582604 0.314622 0.083049 O\n0.417396 0.685378 0.916951 O\n0.599660 0.749866 0.130302 O\n0.400340 0.250134 0.869698 O\n0.381438 0.728375 0.359125 O\n0.618562 0.271625 0.640875 O\n0.284089 0.462988 0.339620 O\n0.715911 0.537012 0.660380 O\n0.254270 0.233860 0.074129 O\n0.745730 0.766140 0.925871 O\n0.667314 0.047092 0.105050 O\n0.332686 0.952908 0.894950 O\n0.677342 0.915682 0.364662 O\n0.322658 0.084318 0.635338 O\n0.220891 0.975860 0.398797 O\n0.779109 0.024140 0.601203 O\n0.754392 0.181017 0.920347 O\n0.245608 0.818983 0.079653 O\n0.766411 0.527369 0.047410 O\n0.233589 0.472631 0.952590 O\n0.253013 0.772917 0.571054 O\n0.746987 0.227083 0.428946 O\n0.397915 0.194296 0.358745 O\n0.602085 0.805704 0.641255 O\n0.265306 0.316277 0.543172 O\n0.734694 0.683723 0.456828 O\n",
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"formula_full": "H24 Pb4 C8 S8 O28",
"formula_reduced": "H6PbC2S2O7",
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{
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"created_at": "2022-09-04T14:46:32.178722Z",
"structure_string": "Eu1 Fe2 As2\n1.0\n-1.986834 1.986834 5.381870\n1.986834 -1.986834 5.381870\n1.986834 1.986834 -5.381870\nEu Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.641054 0.641054 0.000000 As\n0.358946 0.358946 0.000000 As\n",
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{
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"structure_string": "Li10 Si2 P6\n1.0\n2.959757 6.404360 0.000000\n-2.959757 6.404360 0.000000\n0.000000 2.870057 8.124342\nLi Si P\n10 2 6\ndirect\n0.397375 0.914517 0.421046 Li\n0.785370 0.217468 0.272247 Li\n0.085487 0.565878 0.078321 Li\n0.441059 0.912072 0.908394 Li\n0.914517 0.397375 0.921046 Li\n0.084554 0.594906 0.582026 Li\n0.217468 0.785370 0.772247 Li\n0.565878 0.085487 0.578321 Li\n0.912072 0.441059 0.408394 Li\n0.594906 0.084554 0.082026 Li\n0.677548 0.323137 0.695638 Si\n0.323137 0.677548 0.195638 Si\n0.035673 0.964023 0.038540 P\n0.671873 0.644030 0.672173 P\n0.964023 0.035673 0.538540 P\n0.332173 0.354701 0.325625 P\n0.644030 0.671873 0.172173 P\n0.354701 0.332173 0.825625 P\n",
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{
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.240944 0.000000 0.000000\n-2.613287 4.552207 0.000000\n-0.126726 -0.322399 10.491268\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.349032 0.321264 0.332293 Li\n0.321310 0.347187 0.832362 Li\n0.664978 0.651933 0.582052 Li\n0.651748 0.662084 0.082004 Li\n0.995807 0.329426 0.116732 Mn\n0.999556 0.678703 0.865234 Mn\n0.674989 0.998180 0.368576 Mn\n0.324589 0.999394 0.616865 Fe\n0.659355 0.003691 0.872697 B\n0.994033 0.331156 0.623647 B\n0.002424 0.659623 0.375960 B\n0.334017 0.995109 0.124316 B\n0.744918 0.068395 0.585380 O\n0.930010 0.254651 0.903409 O\n0.421637 0.032971 0.831492 O\n0.974352 0.582220 0.652277 O\n0.358510 0.269062 0.139041 O\n0.266788 0.347895 0.636421 O\n0.727096 0.630846 0.389792 O\n0.630132 0.728338 0.887424 O\n0.032529 0.421459 0.334273 O\n0.577896 0.962714 0.155445 O\n0.070632 0.752613 0.081784 O\n0.253063 0.930486 0.406723 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2087043856371635,
"density_atomic": 0.09588523543533467,
"volume": 250.2992237651195,
"volume_molar": 6.280571490134529,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -173.29746337,
"band_gap": 3.0329000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.0012218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.945000Z",
"spacegroup": 1
},
{
"id": "mp-1182191",
"created_at": "2022-09-04T14:46:31.706355Z",
"structure_string": "Ba2 Al4 O12\n1.0\n9.797871 4.426850 0.019679\n0.002413 4.432009 3.474634\n9.805926 -0.004866 3.494442\nBa Al O\n2 4 12\ndirect\n0.261617 0.236373 0.237182 Ba\n0.014977 0.986521 0.983168 Ba\n0.901766 0.863900 0.759142 Al\n0.473191 0.760814 0.863526 Al\n0.490097 0.775257 0.346407 Al\n0.390758 0.345487 0.771517 Al\n0.165279 0.908258 0.598440 O\n0.330542 0.599568 0.901744 O\n0.650333 0.921228 0.083175 O\n0.340308 0.085034 0.924267 O\n0.822131 0.071321 0.669890 O\n0.433239 0.668494 0.071581 O\n0.585670 0.811298 0.419569 O\n0.191981 0.417134 0.799746 O\n0.989829 0.578253 0.616618 O\n0.814508 0.620638 0.579291 O\n0.630835 0.434334 0.263380 O\n0.676525 0.251644 0.432084 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.1608624312670672,
"density_atomic": 0.05963261065598749,
"volume": 301.84826392792996,
"volume_molar": 10.09873740853125,
"formula_full": "Ba2 Al4 O12",
"formula_reduced": "BaAl2O6",
"formula_anonymous": "AB2C6",
"energy": -118.42706584,
"energy_per_atom": -6.579281435555555,
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"energy_uncorrected": -110.18306584,
"band_gap": 0.1497,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.696000Z",
"spacegroup": 5
},
{
"id": "mp-752433",
"created_at": "2022-09-04T14:46:31.717489Z",
"structure_string": "Li1 La3 Ti4 O12\n1.0\n3.900410 3.976526 0.000000\n-3.900410 3.976526 0.000000\n0.000000 0.088657 7.831066\nLi La Ti O\n1 3 4 12\ndirect\n0.829027 0.829027 0.575781 Li\n0.253259 0.253259 0.003406 La\n0.253946 0.253946 0.501546 La\n0.749874 0.749874 0.013172 La\n0.258571 0.750333 0.748160 Ti\n0.248644 0.748495 0.259228 Ti\n0.750333 0.258571 0.748160 Ti\n0.748495 0.248644 0.259228 Ti\n0.000235 0.000235 0.803682 O\n0.997252 0.997252 0.193333 O\n0.002308 0.500404 0.757390 O\n0.008466 0.486555 0.240637 O\n0.188431 0.802201 0.502619 O\n0.304259 0.699392 0.001721 O\n0.500404 0.002308 0.757390 O\n0.486555 0.008466 0.240637 O\n0.491685 0.491685 0.704992 O\n0.492761 0.492761 0.294675 O\n0.699392 0.304259 0.001721 O\n0.802201 0.188431 0.502619 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 5.5172323735169275,
"density_atomic": 0.08233131047911774,
"volume": 242.92094810118127,
"volume_molar": 7.3145207150898415,
"formula_full": "Li1 La3 Ti4 O12",
"formula_reduced": "LiLa3Ti4O12",
"formula_anonymous": "AB3C4D12",
"energy": -178.98451911,
"energy_per_atom": -8.949225955500001,
"energy_above_hull": null,
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"energy_uncorrected": -170.74051911,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:32.157000Z",
"spacegroup": 8
},
{
"id": "mp-1235566",
"created_at": "2022-09-04T14:46:31.741172Z",
"structure_string": "Li1 Sm4 Ti2 Mn2 O12\n1.0\n5.497592 0.033794 -0.138522\n0.036198 5.852052 -0.035116\n-0.166684 -0.046955 8.078910\nLi Sm Ti Mn O\n1 4 2 2 12\ndirect\n0.662924 0.620344 0.571749 Li\n0.029975 0.926100 0.738596 Sm\n0.445064 0.404750 0.784910 Sm\n0.978454 0.063010 0.246393 Sm\n0.516116 0.568846 0.233397 Sm\n0.510534 0.029758 0.496531 Ti\n0.979133 0.499756 0.996227 Ti\n0.048696 0.499398 0.478693 Mn\n0.495932 0.987004 0.999878 Mn\n0.856547 0.549545 0.764818 O\n0.624173 0.041507 0.733589 O\n0.118471 0.445331 0.228965 O\n0.382263 0.955457 0.269124 O\n0.817807 0.824836 0.448096 O\n0.687397 0.309886 0.048393 O\n0.210338 0.190841 0.562481 O\n0.278182 0.684918 0.953622 O\n0.168875 0.195553 0.935853 O\n0.336752 0.698475 0.577843 O\n0.801943 0.783343 0.074363 O\n0.687921 0.315091 0.431478 O\n",
"nsites": 21,
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"elements": [
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"Mn",
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],
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"density": 6.430777080913506,
"density_atomic": 0.08084303821280396,
"volume": 259.762627237258,
"volume_molar": 7.4491766924294165,
"formula_full": "Li1 Sm4 Ti2 Mn2 O12",
"formula_reduced": "LiSm4Ti2Mn2O12",
"formula_anonymous": "AB2C2D4E12",
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}
]
}