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{
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{
"id": "mp-776135",
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"structure_string": "Fe23 O32\n1.0\n8.418572 0.000000 0.000000\n-0.025282 8.450244 0.000000\n-0.009921 -0.059507 8.461089\nFe O\n23 32\ndirect\n0.507487 0.002375 0.503213 Fe\n0.870956 0.125224 0.369347 Fe\n0.121596 0.123851 0.624457 Fe\n0.383038 0.128854 0.882440 Fe\n0.240486 0.251858 0.248627 Fe\n0.748405 0.247435 0.751780 Fe\n0.872417 0.373140 0.124418 Fe\n0.124221 0.375726 0.876024 Fe\n0.624660 0.365587 0.366386 Fe\n0.379081 0.375979 0.625308 Fe\n0.001962 0.494601 0.495709 Fe\n0.506780 0.503160 0.002226 Fe\n0.123208 0.624747 0.125059 Fe\n0.876011 0.624096 0.874720 Fe\n0.376962 0.625729 0.372054 Fe\n0.627311 0.625114 0.624800 Fe\n0.748712 0.751096 0.244453 Fe\n0.249255 0.750483 0.751773 Fe\n0.122519 0.874857 0.372488 Fe\n0.872952 0.873226 0.623438 Fe\n0.379266 0.882891 0.128529 Fe\n0.626906 0.877182 0.879427 Fe\n0.998263 0.002068 0.008540 Fe\n0.111062 0.119707 0.383799 O\n0.354502 0.113249 0.115573 O\n0.614429 0.105752 0.864374 O\n0.131221 0.127870 0.864591 O\n0.884673 0.127815 0.608367 O\n0.891336 0.144782 0.142841 O\n0.644289 0.128923 0.387257 O\n0.364075 0.136567 0.630571 O\n0.871255 0.363073 0.361007 O\n0.135932 0.367692 0.630206 O\n0.373725 0.368586 0.867189 O\n0.376706 0.380548 0.382731 O\n0.645163 0.389181 0.126264 O\n0.110971 0.391097 0.120636 O\n0.876454 0.382664 0.889066 O\n0.614921 0.377980 0.627177 O\n0.889185 0.610981 0.119572 O\n0.612331 0.623813 0.377075 O\n0.368611 0.614344 0.614433 O\n0.882615 0.619876 0.637459 O\n0.117386 0.623342 0.889730 O\n0.131098 0.628563 0.358338 O\n0.358654 0.631181 0.131489 O\n0.635730 0.640825 0.872442 O\n0.133673 0.857872 0.126585 O\n0.863605 0.866888 0.881899 O\n0.627637 0.871933 0.644261 O\n0.612438 0.860687 0.104828 O\n0.374089 0.868004 0.366714 O\n0.876745 0.889535 0.370287 O\n0.120916 0.881404 0.620716 O\n0.387115 0.880986 0.882308 O\n",
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"formula_full": "Fe23 O32",
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"spacegroup": 1
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{
"id": "mp-1233083",
"created_at": "2022-09-04T14:47:43.988295Z",
"structure_string": "Sr2 Ca1 V2 Si4 O14\n1.0\n5.193488 0.000000 -1.886621\n-0.092465 7.366825 -0.254536\n-0.058211 -0.271208 7.931383\nSr Ca V Si O\n2 1 2 4 14\ndirect\n0.193630 0.775879 0.401408 Sr\n0.792222 0.224121 0.598592 Sr\n0.066123 0.500000 0.000000 Ca\n0.881254 0.784180 0.776311 V\n0.104942 0.215820 0.223689 V\n0.413656 0.475211 0.780001 Si\n0.633654 0.524789 0.219999 Si\n0.600658 0.967269 0.213470 Si\n0.387189 0.032731 0.786530 Si\n0.641686 0.750123 0.270614 O\n0.371072 0.249877 0.729386 O\n0.531818 0.500000 0.000000 O\n0.490768 0.000000 0.000000 O\n0.630054 0.549352 0.704369 O\n0.925685 0.450648 0.295631 O\n0.406236 0.049194 0.313717 O\n0.092519 0.950806 0.686283 O\n0.976660 0.212935 0.977106 O\n0.999556 0.787065 0.022894 O\n0.886467 0.059659 0.316691 O\n0.569777 0.940341 0.683309 O\n0.128711 0.560895 0.721797 O\n0.406914 0.439105 0.278203 O\n",
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"elements": [
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"density": 3.5906367204200715,
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"volume_molar": 7.913512290082985,
"formula_full": "Sr2 Ca1 V2 Si4 O14",
"formula_reduced": "Sr2CaV2(Si2O7)2",
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"energy": -183.53793923,
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"updated_at": "2021-11-28T01:38:16.249000Z",
"spacegroup": 5
},
{
"id": "mp-753480",
"created_at": "2022-09-04T14:44:58.280671Z",
"structure_string": "Li1 V3 O8\n1.0\n1.761169 6.260218 0.000000\n-1.761169 6.260218 0.000000\n0.000000 2.058032 6.632300\nLi V O\n1 3 8\ndirect\n0.087931 0.087931 0.694629 Li\n0.304134 0.304134 0.342636 V\n0.384808 0.384808 0.767486 V\n0.602331 0.602331 0.267587 V\n0.114230 0.114230 0.342752 O\n0.251918 0.251918 0.594624 O\n0.349529 0.349529 0.019322 O\n0.444754 0.444754 0.323942 O\n0.527988 0.527988 0.680502 O\n0.635039 0.635039 0.026032 O\n0.759672 0.759672 0.301192 O\n0.864666 0.864666 0.713197 O\n",
"nsites": 12,
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"elements": [
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"V",
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],
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"density": 3.267352049412618,
"density_atomic": 0.08205340323749707,
"volume": 146.2462192490292,
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"formula_full": "Li1 V3 O8",
"formula_reduced": "LiV3O8",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:36:45.201000Z",
"spacegroup": 8
},
{
"id": "mp-772440",
"created_at": "2022-09-04T14:46:03.378052Z",
"structure_string": "Li8 Mn4 B20 O40\n1.0\n15.455504 0.000000 0.000000\n0.000000 7.130670 0.000000\n0.000000 0.504546 7.233145\nLi Mn B O\n8 4 20 40\ndirect\n0.831300 0.007396 0.097332 Li\n0.668700 0.507396 0.097332 Li\n0.075258 0.410272 0.312680 Li\n0.424742 0.910272 0.312680 Li\n0.575258 0.089728 0.687320 Li\n0.924742 0.589728 0.687320 Li\n0.331300 0.492604 0.902668 Li\n0.168700 0.992604 0.902668 Li\n0.876194 0.472197 0.158566 Mn\n0.623806 0.972197 0.158566 Mn\n0.376194 0.027803 0.841434 Mn\n0.123806 0.527803 0.841434 Mn\n0.976152 0.095389 0.197909 B\n0.523848 0.595389 0.197909 B\n0.225434 0.484784 0.216005 B\n0.274566 0.984784 0.216005 B\n0.497960 0.261769 0.260880 B\n0.002040 0.761769 0.260880 B\n0.379888 0.490742 0.321825 B\n0.120112 0.990742 0.321825 B\n0.742948 0.515357 0.455973 B\n0.757052 0.015357 0.455973 B\n0.242948 0.984643 0.544027 B\n0.257052 0.484643 0.544027 B\n0.879888 0.009258 0.678175 B\n0.620112 0.509258 0.678175 B\n0.997960 0.238231 0.739120 B\n0.502040 0.738231 0.739120 B\n0.725434 0.015216 0.783995 B\n0.774566 0.515216 0.783995 B\n0.476152 0.404611 0.802091 B\n0.023848 0.904611 0.802091 B\n0.160909 0.480296 0.090435 O\n0.339091 0.980296 0.090435 O\n0.917041 0.223258 0.131487 O\n0.582959 0.723258 0.131487 O\n0.188804 0.008236 0.172045 O\n0.549109 0.406838 0.176642 O\n0.311196 0.508236 0.172045 O\n0.950891 0.906838 0.176642 O\n0.527060 0.078562 0.278043 O\n0.972940 0.578562 0.278043 O\n0.768504 0.523771 0.274077 O\n0.053349 0.138631 0.277486 O\n0.731496 0.023771 0.274077 O\n0.446651 0.638631 0.277486 O\n0.418627 0.302618 0.327082 O\n0.081373 0.802618 0.327082 O\n0.197771 0.457689 0.401742 O\n0.302229 0.957689 0.401742 O\n0.658619 0.479381 0.498557 O\n0.158619 0.020619 0.501443 O\n0.841381 0.979381 0.498557 O\n0.341381 0.520619 0.501443 O\n0.697771 0.042311 0.598258 O\n0.802229 0.542311 0.598258 O\n0.918627 0.197382 0.672918 O\n0.581373 0.697382 0.672918 O\n0.553349 0.361369 0.722514 O\n0.268504 0.976229 0.725923 O\n0.946651 0.861369 0.722514 O\n0.231496 0.476229 0.725923 O\n0.027060 0.421438 0.721957 O\n0.472940 0.921438 0.721957 O\n0.049109 0.093162 0.823358 O\n0.688804 0.491764 0.827955 O\n0.450891 0.593162 0.823358 O\n0.811196 0.991764 0.827955 O\n0.417041 0.276742 0.868513 O\n0.082959 0.776742 0.868513 O\n0.660909 0.019704 0.909565 O\n0.839091 0.519704 0.909565 O\n",
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"elements": [
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],
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"density": 2.3569687889960864,
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"volume": 797.1511581269621,
"volume_molar": 6.667439557274421,
"formula_full": "Li8 Mn4 B20 O40",
"formula_reduced": "Li2Mn(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -574.5661735,
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"spacegroup": 14
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{
"id": "mp-772631",
"created_at": "2022-09-04T14:41:49.215838Z",
"structure_string": "Mn8 Cr12 O48\n1.0\n9.050729 0.000000 0.000000\n0.000000 9.190829 0.000000\n0.000000 0.000000 12.365007\nMn Cr O\n8 12 48\ndirect\n0.248467 0.969224 0.119429 Mn\n0.751533 0.469224 0.119429 Mn\n0.748467 0.969224 0.380571 Mn\n0.251533 0.469224 0.380571 Mn\n0.251533 0.030776 0.619429 Mn\n0.748467 0.530776 0.619429 Mn\n0.248467 0.530776 0.880571 Mn\n0.751533 0.030776 0.880571 Mn\n0.472942 0.250000 0.000000 Cr\n0.527058 0.750000 0.000000 Cr\n0.098300 0.601418 0.146352 Cr\n0.901700 0.101418 0.146352 Cr\n0.401700 0.101418 0.353648 Cr\n0.598300 0.601418 0.353648 Cr\n0.027058 0.750000 0.500000 Cr\n0.972942 0.250000 0.500000 Cr\n0.401700 0.398582 0.646352 Cr\n0.598300 0.898582 0.646352 Cr\n0.098300 0.898582 0.853648 Cr\n0.901700 0.398582 0.853648 Cr\n0.148573 0.559683 0.020440 O\n0.851427 0.059683 0.020440 O\n0.578184 0.367323 0.070340 O\n0.421816 0.867323 0.070340 O\n0.365988 0.161417 0.084795 O\n0.634012 0.661417 0.084795 O\n0.087190 0.093287 0.161464 O\n0.912810 0.593287 0.161464 O\n0.149627 0.767646 0.174879 O\n0.850373 0.267646 0.174879 O\n0.823557 0.981610 0.230203 O\n0.176443 0.481610 0.230203 O\n0.323557 0.981610 0.269797 O\n0.676443 0.481610 0.269797 O\n0.649627 0.767646 0.325121 O\n0.350373 0.267646 0.325121 O\n0.412810 0.593287 0.338536 O\n0.587190 0.093287 0.338536 O\n0.134012 0.661417 0.415205 O\n0.865988 0.161417 0.415205 O\n0.078184 0.367323 0.429660 O\n0.921816 0.867323 0.429660 O\n0.648573 0.559683 0.479560 O\n0.351427 0.059683 0.479560 O\n0.351427 0.440317 0.520440 O\n0.648573 0.940317 0.520440 O\n0.078184 0.132677 0.570340 O\n0.921816 0.632677 0.570340 O\n0.134012 0.838583 0.584795 O\n0.865988 0.338583 0.584795 O\n0.412810 0.906713 0.661464 O\n0.587190 0.406713 0.661464 O\n0.350373 0.232354 0.674879 O\n0.649627 0.732354 0.674879 O\n0.323557 0.518390 0.730203 O\n0.676443 0.018390 0.730203 O\n0.176443 0.018390 0.769797 O\n0.823557 0.518390 0.769797 O\n0.149627 0.732354 0.825121 O\n0.850373 0.232354 0.825121 O\n0.087190 0.406713 0.838536 O\n0.912810 0.906713 0.838536 O\n0.365988 0.338583 0.915205 O\n0.634012 0.838583 0.915205 O\n0.421816 0.632677 0.929660 O\n0.578184 0.132677 0.929660 O\n0.148573 0.940317 0.979560 O\n0.851427 0.440317 0.979560 O\n",
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"volume": 1028.5670644939946,
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"formula_full": "Mn8 Cr12 O48",
"formula_reduced": "Mn2Cr3O12",
"formula_anonymous": "A2B3C12",
"energy": -542.6550336,
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"spacegroup": 60
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{
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"created_at": "2022-09-04T14:45:09.340563Z",
"structure_string": "Mn3 Fe3 P6 O24\n1.0\n8.499320 -0.077772 -0.054894\n4.286181 -7.459773 0.000000\n4.286181 -2.498525 -7.028911\nMn Fe P O\n3 3 6 24\ndirect\n0.074467 0.641845 0.641845 Mn\n0.432962 0.855679 0.855679 Mn\n0.926965 0.357679 0.357679 Mn\n0.999652 0.000116 0.000116 Fe\n0.563586 0.145471 0.145471 Fe\n0.502496 0.499168 0.499168 Fe\n0.245297 0.251032 0.545792 P\n0.245297 0.957879 0.251032 P\n0.245297 0.545792 0.957879 P\n0.754725 0.457079 0.039227 P\n0.754725 0.039227 0.748969 P\n0.754725 0.748969 0.457079 P\n0.060416 0.115789 0.311878 O\n0.060416 0.511918 0.115789 O\n0.060416 0.311878 0.511918 O\n0.218204 0.092182 0.748362 O\n0.431202 0.185618 0.389491 O\n0.270495 0.411763 0.560032 O\n0.218204 0.941250 0.092182 O\n0.270495 0.757710 0.411763 O\n0.567596 0.609234 0.006203 O\n0.270495 0.560032 0.757710 O\n0.783234 0.254763 0.052325 O\n0.567596 0.006203 0.816967 O\n0.431202 0.993690 0.185618 O\n0.218204 0.748362 0.941250 O\n0.729530 0.444179 0.238203 O\n0.431202 0.389491 0.993690 O\n0.729530 0.238203 0.588088 O\n0.783234 0.052325 0.909677 O\n0.729530 0.588088 0.444179 O\n0.567596 0.816967 0.609234 O\n0.783234 0.909677 0.254763 O\n0.939256 0.680837 0.496907 O\n0.939256 0.496907 0.883000 O\n0.939256 0.883000 0.680837 O\n",
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"formula_full": "Mn3 Fe3 P6 O24",
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},
{
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"structure_string": "Ba1 Sr1 Eu1 Cr1 O6\n1.0\n0.000000 -4.166283 -4.166283\n4.166283 -0.000000 -4.166283\n4.166283 -4.166283 0.000000\nBa Sr Eu Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 -0.000000 Cr\n0.772015 0.227985 0.227985 O\n0.227985 0.772015 0.772015 O\n0.772015 0.227985 0.772015 O\n0.227985 0.772015 0.227985 O\n0.772015 0.772015 0.227985 O\n0.227985 0.227985 0.772015 O\n",
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"formula_full": "Ba1 Sr1 Eu1 Cr1 O6",
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{
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