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{
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{
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{
"id": "mp-780414",
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"structure_string": "Na12 Mn4 B8 P2 O32\n1.0\n0.000000 6.975957 6.975957\n6.975957 0.000000 6.975957\n6.975957 6.975957 0.000000\nNa Mn B P O\n12 4 8 2 32\ndirect\n0.785457 0.214543 0.785457 Na\n0.214543 0.214543 0.785457 Na\n0.214543 0.785457 0.785457 Na\n0.035457 0.464543 0.035457 Na\n0.785457 0.214543 0.214543 Na\n0.785457 0.785457 0.214543 Na\n0.464543 0.464543 0.035457 Na\n0.464543 0.035457 0.035457 Na\n0.214543 0.785457 0.214543 Na\n0.035457 0.035457 0.464543 Na\n0.035457 0.464543 0.464543 Na\n0.464543 0.035457 0.464543 Na\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.414621 0.414621 0.756136 B\n0.835379 0.835379 0.835379 B\n0.835379 0.493864 0.835379 B\n0.493864 0.835379 0.835379 B\n0.756136 0.414621 0.414621 B\n0.414621 0.756136 0.414621 B\n0.414621 0.414621 0.414621 B\n0.835379 0.835379 0.493864 B\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.534365 0.443379 0.762983 O\n0.443379 0.259273 0.762983 O\n0.259273 0.534365 0.762983 O\n0.990727 0.806621 0.715635 O\n0.442643 0.185786 0.185786 O\n0.990727 0.487017 0.806621 O\n0.806621 0.487017 0.715635 O\n0.185786 0.442643 0.185786 O\n0.185786 0.185786 0.185786 O\n0.715635 0.990727 0.806621 O\n0.806621 0.715635 0.990727 O\n0.185786 0.185786 0.442643 O\n0.487017 0.990727 0.715635 O\n0.715635 0.487017 0.990727 O\n0.487017 0.715635 0.806621 O\n0.762983 0.443379 0.259273 O\n0.487017 0.806621 0.990727 O\n0.762983 0.534365 0.443379 O\n0.534365 0.762983 0.259273 O\n0.762983 0.259273 0.534365 O\n0.064214 0.064214 0.807357 O\n0.443379 0.534365 0.259273 O\n0.534365 0.259273 0.443379 O\n0.064214 0.064214 0.064214 O\n0.064214 0.807357 0.064214 O\n0.443379 0.762983 0.534365 O\n0.259273 0.762983 0.443379 O\n0.807357 0.064214 0.064214 O\n0.259273 0.443379 0.534365 O\n0.990727 0.715635 0.487017 O\n0.806621 0.990727 0.487017 O\n0.715635 0.806621 0.487017 O\n",
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"formula_full": "Na12 Mn4 B8 P2 O32",
"formula_reduced": "Na6Mn2B4PO16",
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"spacegroup": 203
},
{
"id": "mp-19383",
"created_at": "2022-09-04T14:40:37.584336Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.533737 -4.324832 0.000000\n7.533737 4.324832 0.000000\n5.051015 0.000000 7.067434\nTi Mn P O\n4 1 6 24\ndirect\n0.852386 0.852386 0.852386 Ti\n0.147614 0.147614 0.147614 Ti\n0.634377 0.634377 0.634377 Ti\n0.365623 0.365623 0.365623 Ti\n0.000000 0.000000 0.000000 Mn\n0.028802 0.754408 0.456014 P\n0.456014 0.028802 0.754408 P\n0.754408 0.456014 0.028802 P\n0.971198 0.245592 0.543986 P\n0.543986 0.971198 0.245592 P\n0.245592 0.543986 0.971198 P\n0.492177 0.860221 0.713699 O\n0.713699 0.492177 0.860221 O\n0.860221 0.713699 0.492177 O\n0.507823 0.139779 0.286301 O\n0.286301 0.507823 0.139779 O\n0.139779 0.286301 0.507823 O\n0.990651 0.811941 0.618725 O\n0.618725 0.990651 0.811941 O\n0.811941 0.618725 0.990651 O\n0.009349 0.188059 0.381275 O\n0.381275 0.009349 0.188059 O\n0.188059 0.381275 0.009349 O\n0.554555 0.787387 0.415986 O\n0.415986 0.554555 0.787387 O\n0.787387 0.415986 0.554555 O\n0.445445 0.212613 0.584014 O\n0.584014 0.445445 0.212613 O\n0.212613 0.584014 0.445445 O\n0.943445 0.079785 0.735529 O\n0.735529 0.943445 0.079785 O\n0.079785 0.735529 0.943445 O\n0.056555 0.920215 0.264471 O\n0.264471 0.056555 0.920215 O\n0.920215 0.264471 0.056555 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-P-Ti",
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"density_atomic": 0.0759970247844401,
"volume": 460.54434498291073,
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"formula_full": "Ti4 Mn1 P6 O24",
"formula_reduced": "Ti4Mn(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -296.70442002000004,
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"updated_at": "2021-11-28T01:35:06.467000Z",
"spacegroup": 148
},
{
"id": "mp-1174097",
"created_at": "2022-09-04T14:40:37.599683Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.902445 0.000000 0.000000\n-0.038890 5.121901 0.000000\n-1.118918 -0.913298 12.047759\nLi Mn Co O\n6 2 2 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.907685 0.795711 0.306423 Li\n0.301797 0.604347 0.099182 Li\n0.698203 0.395653 0.900818 Li\n0.092315 0.204289 0.693577 Li\n0.000000 0.500000 0.500000 Li\n0.590536 0.685135 0.693115 Mn\n0.409464 0.314865 0.306885 Mn\n0.807409 0.099761 0.101002 Co\n0.192591 0.900239 0.898998 Co\n0.059109 0.834330 0.611853 O\n0.443445 0.625176 0.390728 O\n0.871564 0.432327 0.209761 O\n0.239682 0.237672 0.004750 O\n0.625727 0.021182 0.803501 O\n0.940891 0.165670 0.388147 O\n0.374273 0.978818 0.196499 O\n0.760318 0.762328 0.995250 O\n0.128436 0.567673 0.790239 O\n0.556555 0.374824 0.609272 O\n",
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],
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"density": 3.9809980734945722,
"density_atomic": 0.11166795055149006,
"volume": 179.1024183861779,
"volume_molar": 5.3928998698898765,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -132.16373123,
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"updated_at": "2021-11-28T01:34:57.548000Z",
"spacegroup": 2
},
{
"id": "mp-1198847",
"created_at": "2022-09-04T14:40:37.610914Z",
"structure_string": "Co2 H48 C4 S4 N12 O28\n1.0\n7.717143 0.000000 0.000000\n0.000000 10.066273 0.000000\n0.000000 1.542000 11.951689\nCo H C S N O\n2 48 4 4 12 28\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.335288 0.513890 0.035742 H\n0.835288 0.486110 0.464258 H\n0.664712 0.486110 0.964258 H\n0.164712 0.513890 0.535742 H\n0.312045 0.390062 0.964364 H\n0.812045 0.609938 0.535636 H\n0.687955 0.609938 0.035636 H\n0.187955 0.390062 0.464364 H\n0.990147 0.484076 0.231590 H\n0.490147 0.515924 0.268410 H\n0.009853 0.515924 0.768410 H\n0.509853 0.484076 0.731590 H\n0.159386 0.562848 0.181919 H\n0.659386 0.437152 0.318081 H\n0.840614 0.437152 0.818081 H\n0.340614 0.562848 0.681919 H\n0.044869 0.728293 0.869859 H\n0.544869 0.271707 0.630141 H\n0.955131 0.271707 0.130141 H\n0.455131 0.728293 0.369859 H\n0.130451 0.737838 0.988738 H\n0.630451 0.262162 0.511262 H\n0.869549 0.262162 0.011262 H\n0.369549 0.737838 0.488738 H\n0.212036 0.877934 0.280035 H\n0.712036 0.122066 0.219965 H\n0.787964 0.122066 0.719965 H\n0.287964 0.877934 0.780035 H\n0.107119 0.869117 0.408857 H\n0.607119 0.130883 0.091143 H\n0.892881 0.130883 0.591143 H\n0.392881 0.869117 0.908857 H\n0.827873 0.853741 0.123585 H\n0.327873 0.146259 0.376415 H\n0.172127 0.146259 0.876415 H\n0.672127 0.853741 0.623585 H\n0.050983 0.877763 0.117363 H\n0.550983 0.122237 0.382637 H\n0.949017 0.122237 0.882637 H\n0.449017 0.877763 0.617363 H\n0.808827 0.831948 0.417195 H\n0.308827 0.168052 0.082805 H\n0.191173 0.168052 0.582805 H\n0.691173 0.831948 0.917195 H\n0.683944 0.845275 0.294025 H\n0.183944 0.154725 0.205975 H\n0.316056 0.154725 0.705975 H\n0.816056 0.845275 0.794025 H\n0.945962 0.870681 0.272209 C\n0.445962 0.129319 0.227791 C\n0.054038 0.129319 0.727791 C\n0.554038 0.870681 0.772209 C\n0.562550 0.245499 0.871012 S\n0.062550 0.754501 0.628988 S\n0.437450 0.754501 0.128988 S\n0.937450 0.245499 0.371012 S\n0.098460 0.876484 0.323629 N\n0.598460 0.123516 0.176371 N\n0.901540 0.123516 0.676371 N\n0.401540 0.876484 0.823629 N\n0.937626 0.885891 0.159442 N\n0.437626 0.114109 0.340558 N\n0.062374 0.114109 0.840558 N\n0.562374 0.885891 0.659442 N\n0.800422 0.855629 0.332312 N\n0.300422 0.144371 0.167688 N\n0.199578 0.144371 0.667688 N\n0.699578 0.855629 0.832312 N\n0.266010 0.478742 0.977172 O\n0.766010 0.521258 0.522828 O\n0.733990 0.521258 0.022828 O\n0.233990 0.478742 0.477172 O\n0.038021 0.542153 0.165785 O\n0.538021 0.457847 0.334215 O\n0.961979 0.457847 0.834215 O\n0.461979 0.542153 0.665785 O\n0.030809 0.699841 0.951721 O\n0.530809 0.300159 0.548279 O\n0.969191 0.300159 0.048279 O\n0.469191 0.699841 0.451721 O\n0.393322 0.232337 0.931589 O\n0.893322 0.767663 0.568411 O\n0.606678 0.767663 0.068411 O\n0.106678 0.232337 0.431589 O\n0.547690 0.187149 0.763620 O\n0.047690 0.812851 0.736380 O\n0.452310 0.812851 0.236380 O\n0.952310 0.187149 0.263620 O\n0.701613 0.174818 0.941960 O\n0.201613 0.825182 0.558040 O\n0.298387 0.825182 0.058040 O\n0.798387 0.174818 0.441960 O\n0.609072 0.391624 0.845762 O\n0.109072 0.608376 0.654238 O\n0.390928 0.608376 0.154238 O\n0.890928 0.391624 0.345762 O\n",
"nsites": 98,
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"density": 1.7145031527990646,
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"volume": 928.4414815699864,
"volume_molar": 5.705311519834086,
"formula_full": "Co2 H48 C4 S4 N12 O28",
"formula_reduced": "CoH24C2S2(N3O7)2",
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"energy": -575.4306645900001,
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"spacegroup": 14
},
{
"id": "mp-773127",
"created_at": "2022-09-04T14:40:37.612682Z",
"structure_string": "Ti1 Cr3 P6 O24\n1.0\n7.688819 -4.298937 0.000000\n7.688819 4.298937 0.000000\n5.285217 0.000000 7.047360\nTi Cr P O\n1 3 6 24\ndirect\n0.859524 0.859524 0.859524 Ti\n0.142861 0.142861 0.142861 Cr\n0.357221 0.357221 0.357221 Cr\n0.642881 0.642881 0.642881 Cr\n0.033975 0.464813 0.750741 P\n0.464813 0.750741 0.033975 P\n0.750741 0.033975 0.464813 P\n0.254174 0.966922 0.530374 P\n0.530374 0.254174 0.966922 P\n0.966922 0.530374 0.254174 P\n0.137404 0.504757 0.283324 O\n0.283324 0.137404 0.504757 O\n0.062754 0.280884 0.922826 O\n0.504757 0.283324 0.137404 O\n0.217306 0.433821 0.578450 O\n0.005818 0.637593 0.778326 O\n0.280884 0.922826 0.062754 O\n0.433821 0.578450 0.217306 O\n0.578450 0.217306 0.433821 O\n0.224591 0.992246 0.360245 O\n0.079458 0.939613 0.711833 O\n0.360245 0.224591 0.992246 O\n0.637593 0.778326 0.005818 O\n0.922826 0.062754 0.280884 O\n0.778326 0.005818 0.637593 O\n0.427435 0.784951 0.557653 O\n0.557653 0.427435 0.784951 O\n0.711833 0.079458 0.939613 O\n0.992246 0.360245 0.224591 O\n0.784951 0.557653 0.427435 O\n0.490381 0.722000 0.862841 O\n0.939613 0.711833 0.079458 O\n0.722000 0.862841 0.490381 O\n0.862841 0.490381 0.722000 O\n",
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{
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{
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