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{
"id": "mp-759320",
"created_at": "2022-09-04T14:39:08.654388Z",
"structure_string": "Li9 Mn9 P12 O48\n1.0\n8.101257 0.000000 0.000000\n-0.003598 9.068907 0.000000\n-0.023082 -1.072805 13.380986\nLi Mn P O\n9 9 12 48\ndirect\n0.514754 0.342610 0.833894 Li\n0.484906 0.992193 0.498056 Li\n0.853877 0.442504 0.826600 Li\n0.352437 0.055272 0.175091 Li\n0.996014 0.820652 0.839689 Li\n0.008703 0.513449 0.498089 Li\n0.016716 0.156525 0.166371 Li\n0.147656 0.892266 0.505755 Li\n0.493034 0.681830 0.163051 Li\n0.144170 0.224163 0.831978 Mn\n0.857179 0.107948 0.501858 Mn\n0.348073 0.714532 0.844295 Mn\n0.350796 0.388800 0.499127 Mn\n0.644908 0.941727 0.835999 Mn\n0.645454 0.614641 0.496161 Mn\n0.641015 0.272921 0.168742 Mn\n0.152118 0.555903 0.171276 Mn\n0.849896 0.786832 0.155496 Mn\n0.803960 0.145962 0.945555 P\n0.302746 0.023457 0.719599 P\n0.701673 0.635165 0.944337 P\n0.698328 0.309276 0.613547 P\n0.202902 0.518952 0.721585 P\n0.193927 0.187171 0.385870 P\n0.797625 0.814794 0.612549 P\n0.801146 0.476118 0.277846 P\n0.298033 0.697171 0.388940 P\n0.302855 0.354648 0.054740 P\n0.703860 0.980625 0.279124 P\n0.200182 0.864221 0.055863 P\n0.132442 0.015875 0.775909 O\n0.633164 0.150782 0.889208 O\n0.933128 0.244417 0.898185 O\n0.292875 0.316583 0.942884 O\n0.343523 0.191693 0.750777 O\n0.636594 0.478802 0.927123 O\n0.656748 0.141610 0.582566 O\n0.703032 0.349744 0.723536 O\n0.082771 0.413147 0.768772 O\n0.710167 0.013954 0.391857 O\n0.067239 0.088592 0.436660 O\n0.378681 0.518058 0.772409 O\n0.864442 0.655631 0.891610 O\n0.366060 0.183380 0.442248 O\n0.867971 0.317669 0.556822 O\n0.569186 0.748450 0.898917 O\n0.204974 0.815046 0.941269 O\n0.570689 0.410764 0.560615 O\n0.208726 0.486098 0.608394 O\n0.582436 0.085844 0.231353 O\n0.156047 0.684620 0.753127 O\n0.202702 0.151012 0.275332 O\n0.154984 0.356650 0.416999 O\n0.136226 0.021130 0.072234 O\n0.841510 0.976338 0.918292 O\n0.841629 0.647412 0.581707 O\n0.789905 0.848496 0.725321 O\n0.842176 0.308350 0.251180 O\n0.429745 0.921744 0.771789 O\n0.790761 0.515540 0.390073 O\n0.429672 0.583519 0.436003 O\n0.791893 0.185822 0.057058 O\n0.431095 0.253648 0.101738 O\n0.134121 0.676626 0.440735 O\n0.622548 0.815417 0.560142 O\n0.131187 0.350209 0.109234 O\n0.631732 0.484320 0.222352 O\n0.918872 0.918755 0.565107 O\n0.297709 0.984428 0.609387 O\n0.931178 0.577828 0.231630 O\n0.296864 0.645294 0.275411 O\n0.362854 0.853225 0.407695 O\n0.343821 0.522780 0.084112 O\n0.658931 0.814443 0.246899 O\n0.706604 0.684697 0.058530 O\n0.068923 0.751276 0.101086 O\n0.364237 0.844385 0.107689 O\n0.878280 0.983570 0.226936 O\n",
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"elements": [
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],
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"density": 2.8656611114524724,
"density_atomic": 0.07934126643520872,
"volume": 983.0949706820722,
"volume_molar": 7.590174735763478,
"formula_full": "Li9 Mn9 P12 O48",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -597.9387641400001,
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"spacegroup": 1
},
{
"id": "mp-1176022",
"created_at": "2022-09-04T14:39:07.232802Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n",
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"elements": [
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],
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"density": 4.182079231246065,
"density_atomic": 0.11146896277446326,
"volume": 287.07542623094156,
"volume_molar": 5.402526954686645,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.41942898,
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"updated_at": "2021-11-28T01:34:43.365000Z",
"spacegroup": 1
},
{
"id": "mp-561583",
"created_at": "2022-09-04T14:39:07.278158Z",
"structure_string": "Co14 As4 O24\n1.0\n5.644238 -0.002600 -1.656734\n-1.022142 7.642202 -3.487520\n0.009290 -0.007881 10.522428\nCo As O\n14 4 24\ndirect\n0.427149 0.797782 0.854758 Co\n0.156286 0.155557 0.817768 Co\n0.660880 0.155729 0.817647 Co\n0.837452 0.825862 0.675203 Co\n0.339120 0.844271 0.182353 Co\n0.162548 0.174138 0.324797 Co\n0.572851 0.202218 0.145242 Co\n0.663596 0.649399 0.328957 Co\n0.500000 0.000000 0.500000 Co\n0.843714 0.844443 0.182232 Co\n0.336404 0.350601 0.671043 Co\n0.073555 0.447531 0.147705 Co\n0.926445 0.552469 0.852295 Co\n0.000000 0.000000 0.500000 Co\n0.749687 0.373861 0.498994 As\n0.250313 0.626139 0.501006 As\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.702296 0.921928 0.849284 O\n0.495620 0.744032 0.502031 O\n0.005871 0.743857 0.502013 O\n0.509805 0.733162 0.019739 O\n0.645541 0.425387 0.848586 O\n0.991063 0.213407 0.982546 O\n0.504380 0.255968 0.497969 O\n0.203118 0.425017 0.848384 O\n0.147098 0.922394 0.849629 O\n0.171158 0.946222 0.342022 O\n0.671275 0.893341 0.341933 O\n0.354459 0.574613 0.151414 O\n0.297704 0.078072 0.150716 O\n0.490195 0.266838 0.980261 O\n0.829358 0.569179 0.658593 O\n0.329085 0.589353 0.658502 O\n0.994129 0.256143 0.497987 O\n0.170642 0.430821 0.341407 O\n0.670915 0.410647 0.341498 O\n0.852902 0.077606 0.150371 O\n0.828842 0.053778 0.657978 O\n0.008937 0.786593 0.017454 O\n0.796882 0.574983 0.151616 O\n0.328725 0.106659 0.658067 O\n",
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"elements": [
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"As",
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],
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"density": 5.520750402562533,
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"formula_full": "Co14 As4 O24",
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"energy": -298.48894892000004,
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},
{
"id": "mp-1038568",
"created_at": "2022-09-04T14:39:08.233905Z",
"structure_string": "Mg30 Nb1 Bi1 O32\n1.0\n8.668480 0.000000 0.000000\n0.000000 8.668480 0.000000\n0.000000 0.000000 8.663010\nMg Nb Bi O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244854 0.244854 0.000000 Mg\n0.755146 0.244854 0.000000 Mg\n0.244854 0.755146 0.000000 Mg\n0.755146 0.755146 0.000000 Mg\n0.249318 0.249318 0.500000 Mg\n0.750682 0.249318 0.500000 Mg\n0.249318 0.750682 0.500000 Mg\n0.750682 0.750682 0.500000 Mg\n0.250957 0.000000 0.252402 Mg\n0.749043 0.000000 0.252402 Mg\n0.243312 0.500000 0.256782 Mg\n0.756688 0.500000 0.256782 Mg\n0.250957 0.000000 0.747598 Mg\n0.749043 0.000000 0.747598 Mg\n0.243312 0.500000 0.743218 Mg\n0.756688 0.500000 0.743218 Mg\n0.000000 0.250957 0.252402 Mg\n0.500000 0.243312 0.256782 Mg\n0.000000 0.749043 0.252402 Mg\n0.500000 0.756688 0.256782 Mg\n0.000000 0.250957 0.747598 Mg\n0.500000 0.243312 0.743218 Mg\n0.000000 0.749043 0.747598 Mg\n0.500000 0.756688 0.743218 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.262110 O\n0.500000 0.000000 0.253869 O\n0.000000 0.500000 0.253869 O\n0.500000 0.500000 0.269299 O\n0.000000 0.000000 0.737890 O\n0.500000 0.000000 0.746131 O\n0.000000 0.500000 0.746131 O\n0.500000 0.500000 0.730701 O\n0.250866 0.250866 0.248855 O\n0.749134 0.250866 0.248855 O\n0.250866 0.749134 0.248855 O\n0.749134 0.749134 0.248855 O\n0.250866 0.250866 0.751145 O\n0.749134 0.250866 0.751145 O\n0.250866 0.749134 0.751145 O\n0.749134 0.749134 0.751145 O\n0.260324 0.000000 0.000000 O\n0.739676 0.000000 0.000000 O\n0.231912 0.500000 0.000000 O\n0.768088 0.500000 0.000000 O\n0.251340 0.000000 0.500000 O\n0.748660 0.000000 0.500000 O\n0.247690 0.500000 0.500000 O\n0.752310 0.500000 0.500000 O\n0.000000 0.260324 0.000000 O\n0.500000 0.231912 0.000000 O\n0.000000 0.739676 0.000000 O\n0.500000 0.768088 0.000000 O\n0.000000 0.251340 0.500000 O\n0.500000 0.247690 0.500000 O\n0.000000 0.748660 0.500000 O\n0.500000 0.752310 0.500000 O\n",
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],
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"formula_full": "Mg30 Nb1 Bi1 O32",
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{
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"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
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"formula_full": "Fe4 B4 P8 H20 N4 O36",
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{
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