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{
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{
"id": "mp-1278619",
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"structure_string": "Mg1 Fe2 O3\n1.0\n-2.220172 -2.171569 0.019220\n-0.011166 2.244742 -6.483461\n2.200722 -2.153403 0.036370\nMg Fe O\n1 2 3\ndirect\n0.999982 0.000047 0.000035 Mg\n0.666108 0.334458 0.670022 Fe\n0.333909 0.665485 0.329932 Fe\n0.499961 0.000043 0.500060 O\n0.163618 0.328226 0.167634 O\n0.836421 0.671742 0.832317 O\n",
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"formula_full": "Mg1 Fe2 O3",
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{
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"structure_string": "Mg4 Co14 O24\n1.0\n5.808018 0.000000 0.000000\n2.904588 5.045825 0.000000\n0.038849 0.035106 14.159625\nMg Co O\n4 14 24\ndirect\n0.666513 0.338761 0.041979 Mg\n0.834062 0.165121 0.209734 Mg\n0.167163 0.335308 0.541163 Mg\n0.501046 0.999306 0.874382 Mg\n0.328293 0.667406 0.085711 Co\n0.834948 0.670482 0.209951 Co\n0.338088 0.665506 0.333133 Co\n0.005604 0.005158 0.997918 Co\n0.664034 0.833373 0.542208 Co\n0.168755 0.832401 0.542327 Co\n0.330136 0.166011 0.209191 Co\n0.661533 0.327102 0.416535 Co\n0.332827 0.665614 0.706850 Co\n0.000543 0.994477 0.374302 Co\n0.671189 0.342921 0.666889 Co\n0.499227 0.499592 0.873428 Co\n0.000496 0.499384 0.874795 Co\n0.995753 0.989548 0.749362 Co\n0.149261 0.850283 0.287436 O\n0.705483 0.838615 0.292200 O\n0.508627 0.494185 0.136215 O\n0.982730 0.504932 0.131358 O\n0.847063 0.692629 0.463466 O\n0.496165 0.015746 0.129950 O\n0.657554 0.341132 0.282956 O\n0.009707 0.993975 0.133531 O\n0.483031 0.966980 0.620281 O\n0.161074 0.296120 0.292944 O\n0.341866 0.685826 0.470465 O\n0.494119 0.530333 0.622633 O\n0.035326 0.529829 0.623069 O\n0.636581 0.805739 0.790525 O\n0.168209 0.804534 0.790727 O\n0.833989 0.140961 0.457337 O\n0.304631 0.138262 0.458890 O\n0.180641 0.361300 0.794008 O\n0.324506 0.651581 0.949768 O\n0.990666 0.982778 0.615710 O\n0.825001 0.652011 0.947349 O\n0.675001 0.348637 0.803476 O\n0.838358 0.186680 0.953705 O\n0.350195 0.189458 0.952145 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 5.227213881863075,
"density_atomic": 0.10121325707394158,
"volume": 414.96540289496664,
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"formula_full": "Mg4 Co14 O24",
"formula_reduced": "Mg2Co7O12",
"formula_anonymous": "A2B7C12",
"energy": -147.02685645,
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"updated_at": "2021-11-28T01:36:32.145000Z",
"spacegroup": 1
},
{
"id": "mp-1101540",
"created_at": "2022-09-04T14:44:14.424500Z",
"structure_string": "Li4 Fe4 P16 O52\n1.0\n8.879661 0.000000 0.000000\n4.061938 9.433801 0.000000\n1.336556 2.167507 13.518726\nLi Fe P O\n4 4 16 52\ndirect\n0.860273 0.806076 0.997390 Li\n0.640937 0.695488 0.004117 Li\n0.179080 0.197660 0.992247 Li\n0.509778 0.030516 0.501300 Li\n0.185125 0.761240 0.743364 Fe\n0.308916 0.744518 0.261367 Fe\n0.687897 0.255724 0.750192 Fe\n0.814159 0.245034 0.250516 Fe\n0.612543 0.963127 0.822833 P\n0.677372 0.993140 0.300307 P\n0.830260 0.964527 0.644272 P\n0.102054 0.473851 0.818089 P\n0.184556 0.482874 0.294771 P\n0.544323 0.553191 0.845337 P\n0.333301 0.462510 0.644402 P\n0.951511 0.945425 0.158700 P\n0.053163 0.055491 0.846319 P\n0.666325 0.538031 0.357452 P\n0.454197 0.451225 0.149795 P\n0.807210 0.521535 0.697108 P\n0.887446 0.538622 0.180245 P\n0.167880 0.041458 0.360601 P\n0.324333 0.011903 0.703316 P\n0.391705 0.028357 0.183033 P\n0.063111 0.906642 0.834708 O\n0.005089 0.854268 0.644581 O\n0.303096 0.881826 0.679018 O\n0.444701 0.954402 0.797923 O\n0.188008 0.888787 0.351170 O\n0.126312 0.830448 0.168370 O\n0.080180 0.628694 0.814652 O\n0.669690 0.859837 0.917190 O\n0.418734 0.870592 0.191870 O\n0.366813 0.662728 0.841617 O\n0.736774 0.898410 0.734912 O\n0.617851 0.915954 0.387840 O\n0.313248 0.613087 0.656689 O\n0.056801 0.545347 0.204912 O\n0.203845 0.610678 0.324963 O\n0.143273 0.374993 0.913466 O\n0.268996 0.464757 0.544318 O\n0.491305 0.647984 0.355328 O\n0.230169 0.404787 0.732799 O\n0.848218 0.894300 0.253165 O\n0.884850 0.938623 0.063935 O\n0.616566 0.560512 0.938578 O\n0.638536 0.612292 0.750621 O\n0.138699 0.385530 0.375574 O\n0.441555 0.600612 0.164175 O\n0.561168 0.403092 0.833669 O\n0.852017 0.614934 0.612682 O\n0.367937 0.473965 0.053000 O\n0.352413 0.393206 0.239733 O\n0.123290 0.060738 0.940975 O\n0.155466 0.109022 0.753008 O\n0.765559 0.602244 0.269589 O\n0.508016 0.350021 0.649757 O\n0.743822 0.514578 0.457368 O\n0.829016 0.642907 0.086563 O\n0.932555 0.474580 0.786050 O\n0.795635 0.385687 0.676377 O\n0.684992 0.389333 0.340717 O\n0.384741 0.096955 0.621835 O\n0.268952 0.097702 0.269842 O\n0.627069 0.338632 0.152451 O\n0.590028 0.117521 0.820477 O\n0.244910 0.033859 0.457166 O\n0.337970 0.120889 0.086571 O\n0.910863 0.384471 0.181329 O\n0.878260 0.170153 0.839896 O\n0.816685 0.112304 0.661867 O\n0.692994 0.128761 0.318826 O\n0.559982 0.037723 0.206856 O\n0.740936 0.992695 0.548662 O\n0.992050 0.150165 0.352672 O\n0.940600 0.095097 0.168329 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.314876978920199,
"density_atomic": 0.06711115754803126,
"volume": 1132.4495475377103,
"volume_molar": 8.97338234061895,
"formula_full": "Li4 Fe4 P16 O52",
"formula_reduced": "LiFeP4O13",
"formula_anonymous": "ABC4D13",
"energy": -560.61141207,
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"updated_at": "2021-11-28T01:36:29.022000Z",
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{
"id": "mp-504996",
"created_at": "2022-09-04T14:44:14.452510Z",
"structure_string": "Cs2 V4 P10 O32\n1.0\n9.593371 0.000000 0.000000\n0.000000 7.678789 0.000000\n0.000000 3.891921 9.675701\nCs V P O\n2 4 10 32\ndirect\n0.805605 0.997916 0.753473 Cs\n0.194395 0.997916 0.253473 Cs\n0.368835 0.925823 0.862364 V\n0.631165 0.925823 0.362364 V\n0.143278 0.378688 0.466649 V\n0.856722 0.378688 0.966649 V\n0.873347 0.278567 0.302673 P\n0.126653 0.278567 0.802673 P\n0.860488 0.612010 0.372967 P\n0.139512 0.612010 0.872967 P\n0.706172 0.570428 0.626939 P\n0.293828 0.570428 0.126939 P\n0.459610 0.515431 0.492846 P\n0.540390 0.515431 0.992846 P\n0.417580 0.126437 0.524753 P\n0.582420 0.126437 0.024753 P\n0.989271 0.230338 0.410912 O\n0.010729 0.230338 0.910912 O\n0.747067 0.152602 0.349099 O\n0.252933 0.152602 0.849099 O\n0.929461 0.299701 0.159558 O\n0.070539 0.299701 0.659558 O\n0.818679 0.490971 0.285293 O\n0.181321 0.490971 0.785293 O\n0.799920 0.805884 0.306071 O\n0.200080 0.805884 0.806071 O\n0.016904 0.609708 0.396607 O\n0.983096 0.609708 0.896607 O\n0.787276 0.495626 0.521310 O\n0.212724 0.495626 0.021310 O\n0.769482 0.480836 0.766549 O\n0.230518 0.480836 0.266549 O\n0.702110 0.782391 0.563765 O\n0.297890 0.782391 0.063765 O\n0.551836 0.483496 0.631791 O\n0.448164 0.483496 0.131791 O\n0.306804 0.515797 0.525302 O\n0.693196 0.515797 0.025302 O\n0.518075 0.685203 0.379308 O\n0.481925 0.685203 0.879308 O\n0.495643 0.332100 0.460772 O\n0.504357 0.332100 0.960772 O\n0.260122 0.156328 0.503810 O\n0.739878 0.156328 0.003810 O\n0.458846 0.042055 0.676373 O\n0.541154 0.042055 0.176373 O\n0.470205 0.019262 0.439116 O\n0.529795 0.019262 0.939116 O\n",
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],
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"formula_full": "Cs2 V4 P10 O32",
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"spacegroup": 7
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{
"id": "mp-1048589",
"created_at": "2022-09-04T14:44:14.433120Z",
"structure_string": "Ca1 Ti8 S16\n1.0\n3.420219 -5.923992 0.000000\n3.420219 5.923992 0.000000\n0.000000 0.000000 13.377100\nCa Ti S\n1 8 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.502251 0.497749 0.742760 Ti\n0.497749 0.502251 0.257240 Ti\n0.502251 0.004501 0.742760 Ti\n0.497749 0.995499 0.257240 Ti\n0.995499 0.497749 0.742760 Ti\n0.004501 0.502251 0.257240 Ti\n0.000000 0.000000 0.737709 Ti\n0.000000 0.000000 0.262291 Ti\n0.833053 0.666107 0.148650 S\n0.832621 0.665243 0.635687 S\n0.833053 0.166947 0.148650 S\n0.832621 0.167379 0.635687 S\n0.333333 0.666667 0.147938 S\n0.333333 0.666667 0.639386 S\n0.333893 0.166947 0.148650 S\n0.334757 0.167379 0.635687 S\n0.666107 0.833053 0.851350 S\n0.665243 0.832621 0.364313 S\n0.666667 0.333333 0.852062 S\n0.666667 0.333333 0.360614 S\n0.166947 0.833053 0.851350 S\n0.167379 0.832621 0.364313 S\n0.166947 0.333893 0.851350 S\n0.167379 0.334757 0.364313 S\n",
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},
{
"id": "mp-697742",
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"structure_string": "Mn2 P4 O14\n1.0\n5.017056 0.000000 0.000000\n-0.324849 6.300944 0.000000\n-0.021658 -2.946259 7.932188\nMn P O\n2 4 14\ndirect\n0.239352 0.292461 0.727096 Mn\n0.760648 0.707539 0.272904 Mn\n0.704520 0.937166 0.656869 P\n0.219048 0.356958 0.138459 P\n0.780952 0.643042 0.861541 P\n0.295480 0.062834 0.343131 P\n0.741501 0.871733 0.822652 O\n0.061811 0.574100 0.797193 O\n0.763581 0.724679 0.051991 O\n0.566261 0.467359 0.765798 O\n0.236419 0.275321 0.948009 O\n0.584662 0.990706 0.340949 O\n0.745721 0.719385 0.505767 O\n0.254279 0.280615 0.494233 O\n0.258499 0.128267 0.177348 O\n0.415338 0.009294 0.659051 O\n0.433739 0.532641 0.234202 O\n0.938189 0.425900 0.202807 O\n0.901919 0.133778 0.672345 O\n0.098081 0.866222 0.327655 O\n",
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{
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"structure_string": "S24 N24 Cl24 O8\n1.0\n11.768594 0.000000 0.000000\n0.000000 11.030943 0.000000\n0.000000 1.862024 13.259518\nS N Cl O\n24 24 24 8\ndirect\n0.479997 0.169359 0.218389 S\n0.979997 0.830641 0.281611 S\n0.520003 0.830641 0.781611 S\n0.020003 0.169359 0.718389 S\n0.721680 0.173308 0.228971 S\n0.221680 0.826692 0.271029 S\n0.278320 0.826692 0.771029 S\n0.778320 0.173308 0.728971 S\n0.524021 0.164859 0.525575 S\n0.024021 0.835141 0.974425 S\n0.475979 0.835141 0.474425 S\n0.975979 0.164859 0.025575 S\n0.282024 0.162537 0.513446 S\n0.782024 0.837463 0.986554 S\n0.717976 0.837463 0.486554 S\n0.217976 0.162537 0.013446 S\n0.610295 0.181289 0.041825 S\n0.110295 0.818711 0.458175 S\n0.389705 0.818711 0.958175 S\n0.889705 0.181289 0.541825 S\n0.391762 0.182853 0.697426 S\n0.891762 0.817147 0.802574 S\n0.608238 0.817147 0.302574 S\n0.108238 0.182853 0.197426 S\n0.494979 0.151806 0.101151 N\n0.994979 0.848194 0.398849 N\n0.505021 0.848194 0.898849 N\n0.005021 0.151806 0.601151 N\n0.598115 0.153904 0.279301 N\n0.098115 0.846096 0.220699 N\n0.401885 0.846096 0.720699 N\n0.901885 0.153904 0.779301 N\n0.720121 0.158256 0.110312 N\n0.220121 0.841744 0.389688 N\n0.279879 0.841744 0.889688 N\n0.779879 0.158256 0.610312 N\n0.406662 0.141627 0.469547 N\n0.906662 0.858373 0.030453 N\n0.593338 0.858373 0.530453 N\n0.093338 0.141627 0.969547 N\n0.282849 0.153134 0.635535 N\n0.782849 0.846866 0.864465 N\n0.717151 0.846866 0.364465 N\n0.217151 0.153134 0.135535 N\n0.508006 0.150728 0.647325 N\n0.008006 0.849272 0.852675 N\n0.491994 0.849272 0.352675 N\n0.991994 0.150728 0.147325 N\n0.605519 0.365576 0.990177 Cl\n0.105519 0.634424 0.509823 Cl\n0.394481 0.634424 0.009823 Cl\n0.894481 0.365576 0.490177 Cl\n0.437432 0.359969 0.216343 Cl\n0.937432 0.640031 0.283657 Cl\n0.562568 0.640031 0.783657 Cl\n0.062568 0.359969 0.716343 Cl\n0.759823 0.364042 0.231041 Cl\n0.259823 0.635958 0.268959 Cl\n0.240177 0.635958 0.768959 Cl\n0.740177 0.364042 0.731041 Cl\n0.561400 0.353992 0.480681 Cl\n0.061400 0.646008 0.019319 Cl\n0.438600 0.646008 0.519319 Cl\n0.938600 0.353992 0.980681 Cl\n0.244214 0.350456 0.461265 Cl\n0.744214 0.649544 0.038735 Cl\n0.755786 0.649544 0.538735 Cl\n0.255786 0.350456 0.961265 Cl\n0.393470 0.368250 0.700034 Cl\n0.893470 0.631750 0.799966 Cl\n0.606530 0.631750 0.299966 Cl\n0.106530 0.368250 0.200034 Cl\n0.618688 0.120354 0.954663 O\n0.118688 0.879646 0.545337 O\n0.381312 0.879646 0.045337 O\n0.881312 0.120354 0.454663 O\n0.383664 0.126876 0.800152 O\n0.883664 0.873124 0.699848 O\n0.616336 0.873124 0.199848 O\n0.116336 0.126876 0.300152 O\n",
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