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{
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{
"id": "mp-744914",
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"structure_string": "Ca8 Mg1 Al6 Si5 O28\n1.0\n8.512004 0.000000 0.000000\n-1.948290 8.841430 0.000000\n-3.718193 -1.882494 8.407203\nCa Mg Al Si O\n8 1 6 5 28\ndirect\n0.485832 0.176871 0.226314 Ca\n0.682929 0.542519 0.890713 Ca\n0.363972 0.176283 0.821325 Ca\n0.187115 0.340449 0.374705 Ca\n0.920218 0.239663 0.892944 Ca\n0.829526 0.912004 0.208210 Ca\n0.188676 0.655136 0.160236 Ca\n0.983441 0.666285 0.702488 Ca\n0.922835 0.250989 0.522956 Mg\n0.692838 0.874283 0.824746 Al\n0.521448 0.503048 0.123114 Al\n0.099587 0.940878 0.014438 Al\n0.225210 0.458441 0.749200 Al\n0.325620 0.971542 0.416458 Al\n0.533307 0.583403 0.445309 Al\n0.722705 0.924207 0.520607 Si\n0.443395 0.811476 0.031573 Si\n0.367161 0.743650 0.607117 Si\n0.572963 0.292578 0.585388 Si\n0.827043 0.435926 0.197808 Si\n0.268160 0.884566 0.555807 O\n0.728848 0.737340 0.505130 O\n0.024068 0.432809 0.770034 O\n0.574636 0.479439 0.602344 O\n0.881647 0.786020 0.895191 O\n0.414936 0.447261 0.909322 O\n0.945791 0.445973 0.092892 O\n0.220674 0.105957 0.977055 O\n0.186948 0.290359 0.611144 O\n0.328489 0.623744 0.430631 O\n0.693627 0.260711 0.499129 O\n0.620234 0.269083 0.765828 O\n0.984008 0.085871 0.094958 O\n0.785272 0.050602 0.996456 O\n0.369986 0.177780 0.451070 O\n0.767499 0.603198 0.193224 O\n0.560169 0.978610 0.144107 O\n0.860623 0.016570 0.457302 O\n0.933429 0.387681 0.362674 O\n0.224195 0.799602 0.948179 O\n0.515193 0.922035 0.422744 O\n0.165139 0.899734 0.216146 O\n0.786696 0.994851 0.710921 O\n0.449229 0.438449 0.269337 O\n0.571020 0.773926 0.941376 O\n0.237633 0.629393 0.669719 O\n0.444097 0.674432 0.135775 O\n0.619802 0.323712 0.102839 O\n",
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"Si",
"O"
],
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"formula_full": "Ca8 Mg1 Al6 Si5 O28",
"formula_reduced": "Ca8MgAl6Si5O28",
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"updated_at": "2021-11-28T01:35:41.560000Z",
"spacegroup": 1
},
{
"id": "mp-850975",
"created_at": "2022-09-04T14:46:31.505203Z",
"structure_string": "Na8 Ni4 C8 S2 O32\n1.0\n0.000000 6.963707 7.083381\n6.919761 0.000000 7.083381\n6.919761 6.963707 0.000000\nNa Ni C S O\n8 4 8 2 32\ndirect\n0.288845 0.711155 0.711155 Na\n0.710033 0.289967 0.710033 Na\n0.960033 0.539967 0.960033 Na\n0.538845 0.961155 0.961155 Na\n0.711155 0.288845 0.288845 Na\n0.289967 0.710033 0.289967 Na\n0.539967 0.960033 0.539967 Na\n0.961155 0.538845 0.538845 Na\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.334704 0.337628 0.982037 C\n0.912372 0.915296 0.904369 C\n0.345631 0.982037 0.337628 C\n0.982037 0.345631 0.334704 C\n0.267963 0.904369 0.915296 C\n0.904369 0.267963 0.912372 C\n0.337628 0.334704 0.345631 C\n0.915296 0.912372 0.267963 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.313022 0.481064 0.974933 O\n0.935070 0.684976 0.689031 O\n0.214520 0.314940 0.989994 O\n0.935060 0.035480 0.769453 O\n0.480547 0.989994 0.314940 O\n0.028967 0.771282 0.924555 O\n0.690923 0.689031 0.684976 O\n0.684976 0.935070 0.690923 O\n0.924555 0.275197 0.028967 O\n0.989994 0.480547 0.214520 O\n0.768936 0.936978 0.019019 O\n0.689031 0.690923 0.935070 O\n0.230981 0.974933 0.481064 O\n0.974933 0.230981 0.313022 O\n0.478718 0.221033 0.974803 O\n0.275197 0.924555 0.771282 O\n0.974803 0.325445 0.478718 O\n0.771282 0.028967 0.275197 O\n0.275067 0.019019 0.936978 O\n0.019019 0.275067 0.768936 O\n0.560969 0.559077 0.314930 O\n0.481064 0.313022 0.230981 O\n0.260006 0.769453 0.035480 O\n0.325445 0.974803 0.221033 O\n0.565024 0.314930 0.559077 O\n0.559077 0.560969 0.565024 O\n0.221033 0.478718 0.325445 O\n0.769453 0.260006 0.935060 O\n0.314940 0.214520 0.480547 O\n0.035480 0.935060 0.260006 O\n0.314930 0.565024 0.560969 O\n0.936978 0.768936 0.275067 O\n",
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],
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"formula_full": "Na8 Ni4 C8 S2 O32",
"formula_reduced": "Na4Ni2C4SO16",
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"energy": -371.57574176,
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"spacegroup": 70
},
{
"id": "mp-1176374",
"created_at": "2022-09-04T14:45:34.658212Z",
"structure_string": "Na8 Ni4 C8 S2 O32\n1.0\n9.799630 0.000000 0.000000\n-0.031779 9.843493 0.000000\n-4.839285 -4.897622 7.085182\nNa Ni C S O\n8 4 8 2 32\ndirect\n0.412899 0.087727 0.748740 Na\n0.169244 0.909638 0.254504 Na\n0.582195 0.347277 0.255246 Na\n0.845070 0.090612 0.760170 Na\n0.409292 0.649794 0.734122 Na\n0.845731 0.091609 0.176179 Na\n0.585665 0.907657 0.254600 Na\n0.837243 0.659382 0.748844 Na\n0.000541 0.500196 0.500207 Ni\n0.999999 0.499244 0.999476 Ni\n0.498960 0.500680 0.998325 Ni\n0.999050 0.000598 0.500534 Ni\n0.782865 0.353236 0.069780 C\n0.143878 0.714874 0.427461 C\n0.783932 0.713488 0.427235 C\n0.785875 0.718374 0.070935 C\n0.213152 0.285317 0.571586 C\n0.214373 0.284605 0.927855 C\n0.214615 0.645350 0.928058 C\n0.854130 0.284243 0.569292 C\n0.626519 0.875643 0.751834 S\n0.376601 0.123967 0.250756 S\n0.569730 0.692097 0.634477 O\n0.813066 0.937445 0.876046 O\n0.563519 0.936941 0.876163 O\n0.568782 0.943285 0.635294 O\n0.148492 0.601665 0.457868 O\n0.898853 0.351579 0.042816 O\n0.806349 0.349152 0.208653 O\n0.137399 0.689644 0.283892 O\n0.152052 0.859619 0.547696 O\n0.640642 0.349989 0.952967 O\n0.896339 0.688518 0.546193 O\n0.812364 0.603486 0.955798 O\n0.360690 0.304739 0.959906 O\n0.194385 0.139436 0.540997 O\n0.648393 0.594292 0.282262 O\n0.901948 0.860683 0.210386 O\n0.349260 0.404293 0.714372 O\n0.096659 0.147122 0.786848 O\n0.806332 0.858665 0.458674 O\n0.641786 0.696147 0.043428 O\n0.189478 0.401795 0.041328 O\n0.095751 0.307671 0.454881 O\n0.357243 0.650849 0.048167 O\n0.844467 0.139456 0.445180 O\n0.191518 0.637464 0.784515 O\n0.866021 0.308326 0.715365 O\n0.099202 0.654227 0.958372 O\n0.845770 0.399998 0.540057 O\n0.434413 0.057462 0.369115 O\n0.445400 0.067641 0.133972 O\n0.191529 0.064170 0.129595 O\n0.433881 0.308632 0.372524 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.6504486668498872,
"density_atomic": 0.07901032238637273,
"volume": 683.4550014355292,
"volume_molar": 7.621967077353258,
"formula_full": "Na8 Ni4 C8 S2 O32",
"formula_reduced": "Na4Ni2C4SO16",
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"energy": -371.57131491,
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"updated_at": "2021-11-28T01:37:08.836000Z",
"spacegroup": 1
},
{
"id": "mp-774410",
"created_at": "2022-09-04T14:47:32.215836Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.230129 0.000000 0.000000\n0.100207 6.023697 0.000000\n0.218689 2.302596 16.008525\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.847257 0.065149 0.390437 Li\n0.151967 0.431529 0.112577 Li\n0.652105 0.186389 0.858695 Li\n0.345529 0.315974 0.638252 Li\n0.652701 0.684855 0.361395 Li\n0.349588 0.812930 0.142067 Li\n0.845295 0.567010 0.888526 Li\n0.152651 0.936533 0.608351 Li\n0.670829 0.271586 0.040876 Mn\n0.168963 0.028093 0.789101 Mn\n0.329878 0.723555 0.960572 Mn\n0.330318 0.227262 0.456809 Fe\n0.172075 0.524479 0.289487 Fe\n0.825007 0.477258 0.706394 Fe\n0.661053 0.776066 0.541594 Fe\n0.828755 0.969371 0.212348 Fe\n0.330227 0.035298 0.297128 B\n0.828696 0.289291 0.545345 B\n0.674741 0.460983 0.205636 B\n0.171082 0.216145 0.952514 B\n0.830957 0.783236 0.048943 B\n0.327937 0.537418 0.794926 B\n0.169678 0.712075 0.453947 B\n0.669813 0.965322 0.701045 B\n0.592511 0.011462 0.307771 O\n0.188044 0.167847 0.346659 O\n0.702972 0.178309 0.488130 O\n0.288203 0.331875 0.010455 O\n0.787415 0.077544 0.759259 O\n0.817000 0.326790 0.157602 O\n0.321196 0.081752 0.906092 O\n0.089548 0.262712 0.557433 O\n0.412155 0.485540 0.194522 O\n0.910964 0.238908 0.938596 O\n0.685493 0.420331 0.595314 O\n0.204106 0.421827 0.738642 O\n0.797151 0.577455 0.262077 O\n0.314724 0.580821 0.404734 O\n0.090950 0.760780 0.063008 O\n0.589952 0.513818 0.807121 O\n0.909794 0.740616 0.442749 O\n0.681949 0.916274 0.096513 O\n0.181832 0.669679 0.843600 O\n0.207249 0.923731 0.240072 O\n0.713530 0.669617 0.990820 O\n0.296175 0.823155 0.511180 O\n0.820035 0.832462 0.653164 O\n0.409952 0.988890 0.687521 O\n",
"nsites": 48,
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"volume": 504.3439755435359,
"volume_molar": 6.327563358710773,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
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"energy": -372.19518184,
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"updated_at": "2021-11-28T01:38:16.170000Z",
"spacegroup": 1
},
{
"id": "mp-775378",
"created_at": "2022-09-04T14:47:20.857071Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n6.004600 0.020767 -0.031345\n0.034267 5.234385 0.041645\n-2.162791 -0.283088 16.090609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.069717 0.847478 0.610713 Li\n0.431102 0.153774 0.887229 Li\n0.185005 0.650870 0.139532 Li\n0.314275 0.348496 0.361300 Li\n0.683868 0.652231 0.640607 Li\n0.809487 0.347582 0.857640 Li\n0.568886 0.847248 0.111174 Li\n0.930916 0.152258 0.388995 Li\n0.274223 0.669098 0.959361 Mn\n0.772437 0.669145 0.459525 Mn\n0.726624 0.327784 0.040615 Mn\n0.029929 0.164113 0.211709 Fe\n0.223227 0.323575 0.541288 Fe\n0.525166 0.167412 0.707913 Fe\n0.471882 0.825207 0.288121 Fe\n0.969010 0.828534 0.789702 Fe\n0.038499 0.331837 0.703547 B\n0.284521 0.830189 0.453721 B\n0.462166 0.672665 0.795878 B\n0.217205 0.168264 0.048759 B\n0.783573 0.831003 0.951468 B\n0.537993 0.326117 0.205750 B\n0.715745 0.168982 0.547812 B\n0.962983 0.672427 0.295974 B\n0.014805 0.594075 0.691963 O\n0.169189 0.188674 0.653743 O\n0.176223 0.706269 0.511777 O\n0.330772 0.287062 0.990617 O\n0.078560 0.794553 0.238420 O\n0.326010 0.818321 0.842505 O\n0.083926 0.315483 0.096391 O\n0.260160 0.092004 0.441373 O\n0.486112 0.413332 0.807386 O\n0.239915 0.908070 0.061535 O\n0.415219 0.687071 0.403894 O\n0.420574 0.207597 0.262392 O\n0.580604 0.799843 0.740279 O\n0.584277 0.317997 0.595709 O\n0.760982 0.090478 0.937985 O\n0.514566 0.588310 0.192570 O\n0.739881 0.908967 0.561274 O\n0.915576 0.684053 0.903225 O\n0.672042 0.181670 0.158084 O\n0.925870 0.209144 0.760430 O\n0.671408 0.711890 0.009859 O\n0.827383 0.287427 0.489014 O\n0.829968 0.818525 0.343248 O\n0.987540 0.412899 0.307995 O\n",
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],
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"density": 3.1869263952411426,
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"volume": 505.4370063476146,
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"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
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"energy": -372.18294639,
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"spacegroup": 1
},
{
"id": "mp-1180720",
"created_at": "2022-09-04T14:45:15.493811Z",
"structure_string": "Mn4 C32 N8 Cl16\n1.0\n8.969941 0.000000 0.000000\n0.000000 12.005871 0.000000\n0.000000 0.000000 16.911383\nMn C N Cl\n4 32 8 16\ndirect\n0.750000 0.248121 0.099922 Mn\n0.750000 0.748121 0.400078 Mn\n0.250000 0.751879 0.900078 Mn\n0.250000 0.251879 0.599922 Mn\n0.750000 0.276570 0.360553 C\n0.750000 0.776570 0.139447 C\n0.250000 0.723430 0.639447 C\n0.250000 0.223430 0.860553 C\n0.750000 0.429843 0.435524 C\n0.750000 0.929843 0.064476 C\n0.250000 0.570157 0.564476 C\n0.250000 0.070157 0.935524 C\n0.852735 0.369332 0.381698 C\n0.647265 0.869332 0.118302 C\n0.352735 0.630668 0.618302 C\n0.147265 0.130668 0.881698 C\n0.147265 0.630668 0.618302 C\n0.352735 0.130668 0.881698 C\n0.647265 0.369332 0.381698 C\n0.852735 0.869332 0.118302 C\n0.250000 0.490682 0.293782 C\n0.250000 0.990682 0.206218 C\n0.750000 0.509318 0.706218 C\n0.750000 0.009318 0.793782 C\n0.250000 0.479362 0.075987 C\n0.250000 0.979362 0.424013 C\n0.750000 0.520638 0.924013 C\n0.750000 0.020638 0.575987 C\n0.338216 0.486783 0.144888 C\n0.161784 0.986783 0.355112 C\n0.838216 0.513217 0.855112 C\n0.661784 0.013217 0.644888 C\n0.661784 0.513217 0.855112 C\n0.838216 0.013217 0.644888 C\n0.161784 0.486783 0.144888 C\n0.338216 0.986783 0.355112 C\n0.750000 0.302661 0.450474 N\n0.750000 0.802661 0.049526 N\n0.250000 0.697339 0.549526 N\n0.250000 0.197339 0.950474 N\n0.250000 0.491576 0.219883 N\n0.250000 0.991576 0.280117 N\n0.750000 0.508424 0.780117 N\n0.750000 0.008424 0.719883 N\n0.750000 0.422265 0.101260 Cl\n0.750000 0.922265 0.398740 Cl\n0.250000 0.577735 0.898740 Cl\n0.250000 0.077735 0.601260 Cl\n0.750000 0.200297 0.980334 Cl\n0.750000 0.700297 0.519666 Cl\n0.250000 0.799703 0.019666 Cl\n0.250000 0.299703 0.480334 Cl\n0.961030 0.199732 0.147579 Cl\n0.538970 0.699732 0.352421 Cl\n0.461030 0.800268 0.852421 Cl\n0.038970 0.300268 0.647579 Cl\n0.038970 0.800268 0.852421 Cl\n0.461030 0.300268 0.647579 Cl\n0.538970 0.199732 0.147579 Cl\n0.961030 0.699732 0.352421 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Mn-N",
"density": 1.1701659463117084,
"density_atomic": 0.0329449509987616,
"volume": 1821.2198889673684,
"volume_molar": 18.27940421045511,
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