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{
"id": "mp-763246",
"created_at": "2022-09-04T14:40:19.865769Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.384042 0.000000 0.000000\n0.000000 5.546263 0.000000\n0.000000 5.213538 6.184616\nLi Co Si O\n2 2 2 8\ndirect\n0.827221 0.394903 0.278304 Li\n0.172779 0.394903 0.778304 Li\n0.670772 0.008837 0.996338 Co\n0.329228 0.008837 0.496338 Co\n0.181378 0.743665 0.260153 Si\n0.818622 0.743665 0.760153 Si\n0.202069 0.408788 0.305602 O\n0.712517 0.702649 0.966932 O\n0.669779 0.024663 0.535781 O\n0.118945 0.811856 0.735209 O\n0.797931 0.408788 0.805602 O\n0.287483 0.702649 0.466932 O\n0.330221 0.024663 0.035781 O\n0.881055 0.811856 0.235209 O\n",
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"updated_at": "2021-11-28T01:34:55.674000Z",
"spacegroup": 7
},
{
"id": "mp-1199387",
"created_at": "2022-09-04T14:40:19.787456Z",
"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
"nsites": 80,
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"elements": [
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"Bi",
"N",
"O"
],
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"density": 3.305849784663094,
"density_atomic": 0.060792104903426535,
"volume": 1315.9603558239487,
"volume_molar": 9.906123121689381,
"formula_full": "Cr16 Bi4 N4 O56",
"formula_reduced": "Cr4BiNO14",
"formula_anonymous": "ABC4D14",
"energy": -574.32421619,
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"spacegroup": 14
},
{
"id": "mp-865531",
"created_at": "2022-09-04T14:40:19.026156Z",
"structure_string": "Ti1 Mn2 Al1\n1.0\n0.000000 2.980207 2.980207\n2.980207 0.000000 2.980207\n2.980207 2.980207 0.000000\nTi Mn Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.79434850336243,
"density_atomic": 0.07555978339490924,
"volume": 52.93821422295787,
"volume_molar": 7.970034440842158,
"formula_full": "Ti1 Mn2 Al1",
"formula_reduced": "TiMn2Al",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:55.406000Z",
"spacegroup": 225
},
{
"id": "mp-758000",
"created_at": "2022-09-04T14:40:22.781683Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.062440 -8.768403 0.000000\n5.062440 8.768403 0.000000\n0.000000 0.000000 22.915874\nLi Fe P O\n24 24 24 96\ndirect\n0.002072 0.943323 0.418920 Li\n0.063592 0.563129 0.916442 Li\n0.061237 0.515981 0.256106 Li\n0.018864 0.477882 0.586998 Li\n0.459019 0.981136 0.920331 Li\n0.454744 0.938763 0.589440 Li\n0.056677 0.058749 0.085587 Li\n0.499537 0.936408 0.249775 Li\n0.058749 0.002072 0.252254 Li\n0.436871 0.500463 0.583108 Li\n0.484019 0.545256 0.922773 Li\n0.522118 0.540981 0.253664 Li\n0.477882 0.459019 0.753664 Li\n0.515981 0.454744 0.422773 Li\n0.563129 0.499537 0.083108 Li\n0.941251 0.997928 0.752254 Li\n0.500463 0.063592 0.749775 Li\n0.943323 0.941251 0.585587 Li\n0.545256 0.061237 0.089440 Li\n0.540981 0.018864 0.420331 Li\n0.981136 0.522118 0.086998 Li\n0.938763 0.484019 0.756106 Li\n0.936408 0.436871 0.416442 Li\n0.997928 0.056677 0.918920 Li\n0.143856 0.832695 0.679046 Fe\n0.187147 0.883434 0.009640 Fe\n0.173775 0.787013 0.376770 Fe\n0.116566 0.303713 0.676307 Fe\n0.331176 0.676151 0.818361 Fe\n0.323849 0.655024 0.485027 Fe\n0.344976 0.668824 0.151694 Fe\n0.167305 0.311161 0.345712 Fe\n0.212987 0.386762 0.043437 Fe\n0.613238 0.826225 0.710104 Fe\n0.303713 0.187147 0.842974 Fe\n0.311161 0.143856 0.512379 Fe\n0.688839 0.856144 0.012379 Fe\n0.696287 0.812853 0.342974 Fe\n0.386762 0.173775 0.210104 Fe\n0.787013 0.613238 0.543437 Fe\n0.832695 0.688839 0.845712 Fe\n0.655024 0.331176 0.651694 Fe\n0.676151 0.344976 0.985027 Fe\n0.668824 0.323849 0.318361 Fe\n0.883434 0.696287 0.176307 Fe\n0.826225 0.212987 0.876770 Fe\n0.812853 0.116566 0.509640 Fe\n0.856144 0.167305 0.179046 Fe\n0.172346 0.854895 0.813433 P\n0.129075 0.777604 0.508915 P\n0.217506 0.880520 0.146827 P\n0.119480 0.336986 0.813494 P\n0.327436 0.688606 0.009045 P\n0.145105 0.317451 0.480100 P\n0.311394 0.638831 0.675711 P\n0.361169 0.672564 0.342378 P\n0.222396 0.351470 0.175582 P\n0.648530 0.870925 0.842248 P\n0.336986 0.217506 0.980161 P\n0.317451 0.172346 0.646767 P\n0.682549 0.827654 0.146767 P\n0.663014 0.782494 0.480161 P\n0.351470 0.129075 0.342248 P\n0.777604 0.648530 0.675582 P\n0.638831 0.327436 0.842378 P\n0.688606 0.361169 0.175711 P\n0.854895 0.682549 0.980100 P\n0.672564 0.311394 0.509045 P\n0.880520 0.663014 0.313494 P\n0.782494 0.119480 0.646827 P\n0.870925 0.222396 0.008915 P\n0.827654 0.145105 0.313433 P\n0.017438 0.707175 0.799029 O\n0.132823 0.969657 0.843124 O\n0.012154 0.680875 0.557153 O\n0.128728 0.928821 0.496311 O\n0.176864 0.983362 0.185172 O\n0.070465 0.726272 0.133216 O\n0.079937 0.675911 0.452355 O\n0.261194 0.920583 0.755387 O\n0.286838 0.963877 0.088220 O\n0.158072 0.638538 0.677676 O\n0.211111 0.713167 0.973188 O\n0.274549 0.822605 0.855061 O\n0.212004 0.655739 0.316279 O\n0.290483 0.812671 0.527732 O\n0.036123 0.322960 0.754887 O\n0.338555 0.857093 0.179883 O\n0.142907 0.481463 0.846550 O\n0.016638 0.193502 0.851839 O\n0.079417 0.340611 0.422053 O\n0.030343 0.163166 0.509791 O\n0.255199 0.630317 0.070952 O\n0.071179 0.199907 0.162977 O\n0.177395 0.451944 0.521728 O\n0.187329 0.477812 0.194399 O\n0.375117 0.744801 0.404285 O\n0.286833 0.497944 0.639855 O\n0.369683 0.624883 0.737618 O\n0.344261 0.556265 0.982946 O\n0.443735 0.787996 0.649613 O\n0.480466 0.841928 0.011010 O\n0.361462 0.519534 0.344343 O\n0.163166 0.132823 0.676458 O\n0.193502 0.176864 0.018506 O\n0.273728 0.344193 0.799883 O\n0.324089 0.404026 0.119021 O\n0.502056 0.788889 0.306521 O\n0.199907 0.128728 0.329644 O\n0.292825 0.310262 0.465696 O\n0.319125 0.331279 0.223820 O\n0.522188 0.709517 0.861065 O\n0.595974 0.920063 0.785688 O\n0.548056 0.725451 0.188394 O\n0.322960 0.286838 0.921554 O\n0.668721 0.987846 0.890486 O\n0.518537 0.661445 0.513216 O\n0.340611 0.261194 0.588720 O\n0.655807 0.929535 0.466549 O\n0.689738 0.982562 0.132362 O\n0.310262 0.017438 0.632362 O\n0.344193 0.070465 0.966549 O\n0.659389 0.738806 0.088720 O\n0.481463 0.338555 0.013216 O\n0.331279 0.012154 0.390486 O\n0.677040 0.713162 0.421554 O\n0.451944 0.274549 0.688394 O\n0.404026 0.079937 0.285688 O\n0.477812 0.290483 0.361065 O\n0.680875 0.668721 0.723820 O\n0.707175 0.689738 0.965696 O\n0.800093 0.871272 0.829644 O\n0.497944 0.211111 0.806521 O\n0.675911 0.595974 0.619021 O\n0.726272 0.655807 0.299883 O\n0.806498 0.823136 0.518506 O\n0.836834 0.867177 0.176458 O\n0.638538 0.480466 0.844343 O\n0.519534 0.158072 0.511010 O\n0.556265 0.212004 0.149613 O\n0.655739 0.443735 0.482946 O\n0.630317 0.375117 0.237618 O\n0.713167 0.502056 0.139855 O\n0.624883 0.255199 0.904285 O\n0.812671 0.522188 0.694399 O\n0.822605 0.548056 0.021728 O\n0.928821 0.800093 0.662977 O\n0.744801 0.369683 0.570952 O\n0.969657 0.836834 0.009791 O\n0.920583 0.659389 0.922053 O\n0.983362 0.806498 0.351839 O\n0.857093 0.518537 0.346550 O\n0.661445 0.142907 0.679883 O\n0.963877 0.677040 0.254887 O\n0.709517 0.187329 0.027732 O\n0.787996 0.344261 0.816279 O\n0.725451 0.177395 0.355061 O\n0.788889 0.286833 0.473188 O\n0.841928 0.361462 0.177676 O\n0.713162 0.036123 0.588220 O\n0.738806 0.079417 0.255387 O\n0.920063 0.324089 0.952355 O\n0.929535 0.273728 0.633216 O\n0.823136 0.016638 0.685172 O\n0.871272 0.071179 0.996311 O\n0.987846 0.319125 0.057153 O\n0.867177 0.030343 0.343124 O\n0.982562 0.292825 0.299029 O\n",
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"elements": [
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],
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"density": 3.0903179344586396,
"density_atomic": 0.08257764046932782,
"volume": 2034.4490233091728,
"volume_molar": 7.292701421078785,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1241.36846339,
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"spacegroup": 170
},
{
"id": "mp-1099844",
"created_at": "2022-09-04T14:40:19.027757Z",
"structure_string": "Sr4 Ca4 Co6 Cu2 O24\n1.0\n7.719529 0.000000 0.000000\n0.000000 7.676871 0.000000\n0.000000 0.032746 7.684366\nSr Ca Co Cu O\n4 4 6 2 24\ndirect\n0.000000 0.249539 0.750801 Sr\n0.500000 0.249463 0.750522 Sr\n0.500000 0.249625 0.249621 Sr\n0.000000 0.750797 0.248999 Sr\n0.000000 0.751456 0.751469 Ca\n0.500000 0.751283 0.752184 Ca\n0.000000 0.248947 0.248507 Ca\n0.500000 0.751428 0.247668 Ca\n0.249940 0.502286 0.000055 Co\n0.750060 0.502286 0.000055 Co\n0.250001 0.998443 0.499875 Co\n0.749999 0.998443 0.499875 Co\n0.249867 0.501508 0.499920 Co\n0.750133 0.501508 0.499920 Co\n0.250001 0.000099 0.000048 Cu\n0.749999 0.000099 0.000048 Cu\n0.249892 0.992195 0.744146 O\n0.750108 0.992195 0.744146 O\n0.250172 0.506958 0.747308 O\n0.749828 0.506958 0.747308 O\n0.250245 0.998476 0.255887 O\n0.749755 0.998476 0.255887 O\n0.250283 0.502601 0.252830 O\n0.749717 0.502601 0.252830 O\n0.246865 0.256779 0.003423 O\n0.753135 0.256779 0.003423 O\n0.252576 0.744898 0.997054 O\n0.747424 0.744898 0.997054 O\n0.247554 0.252740 0.497497 O\n0.752446 0.252740 0.497497 O\n0.252034 0.747133 0.502070 O\n0.747966 0.747133 0.502070 O\n0.000000 0.997313 0.999630 O\n0.500000 0.986860 0.000330 O\n0.000000 0.502987 0.999572 O\n0.500000 0.506341 0.999995 O\n0.000000 0.997771 0.500245 O\n0.500000 0.990458 0.500015 O\n0.000000 0.502932 0.500424 O\n0.500000 0.504568 0.499792 O\n",
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"formula_full": "Sr4 Ca4 Co6 Cu2 O24",
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},
{
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