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{
"id": "mp-1042757",
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"structure_string": "Cr4 As8 O28\n1.0\n9.016611 0.000000 0.000000\n0.000000 7.057913 0.000000\n0.000000 2.607763 9.046450\nCr As O\n4 8 28\ndirect\n0.923123 0.195348 0.712240 Cr\n0.423123 0.804652 0.787760 Cr\n0.076877 0.804652 0.287760 Cr\n0.576877 0.195348 0.212240 Cr\n0.749683 0.585080 0.764424 As\n0.249683 0.414920 0.735576 As\n0.250317 0.414920 0.235576 As\n0.750317 0.585080 0.264424 As\n0.700424 0.974636 0.961646 As\n0.200424 0.025364 0.538354 As\n0.299576 0.025364 0.038354 As\n0.799576 0.974636 0.461646 As\n0.675350 0.163380 0.046125 O\n0.175350 0.836620 0.453875 O\n0.324650 0.836620 0.953875 O\n0.824650 0.163380 0.546125 O\n0.553651 0.622107 0.758500 O\n0.053651 0.377893 0.741500 O\n0.446349 0.377893 0.241500 O\n0.946349 0.622107 0.258500 O\n0.834973 0.623842 0.907226 O\n0.334973 0.376158 0.592774 O\n0.165027 0.376158 0.092774 O\n0.665027 0.623842 0.407226 O\n0.827802 0.756463 0.599436 O\n0.327802 0.243537 0.900564 O\n0.172198 0.243537 0.400564 O\n0.672198 0.756463 0.099436 O\n0.916941 0.980731 0.320011 O\n0.416941 0.019269 0.179989 O\n0.083059 0.019269 0.679989 O\n0.583059 0.980731 0.820011 O\n0.743546 0.361515 0.225797 O\n0.243546 0.638485 0.274203 O\n0.256454 0.638485 0.774203 O\n0.756454 0.361515 0.725797 O\n0.619818 0.014121 0.388344 O\n0.119818 0.985879 0.111656 O\n0.380182 0.985879 0.611656 O\n0.880182 0.014121 0.888344 O\n",
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{
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{
"id": "mp-1261423",
"created_at": "2022-09-04T14:45:55.717311Z",
"structure_string": "Mg8 Cr8 Si12 O48\n1.0\n-5.843840 5.843840 5.849263\n5.843840 -5.843840 5.849263\n5.843840 5.843840 -5.849263\nMg Cr Si O\n8 8 12 48\ndirect\n0.746814 0.375000 0.871814 Mg\n0.625000 0.996814 0.871814 Mg\n0.125000 0.753186 0.128186 Mg\n0.503186 0.875000 0.128186 Mg\n0.003186 0.875000 0.628186 Mg\n0.125000 0.253186 0.628186 Mg\n0.625000 0.496814 0.371814 Mg\n0.246814 0.375000 0.371814 Mg\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.875000 0.125000 0.250000 Cr\n0.375000 0.625000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.875000 0.625000 0.750000 Cr\n0.375000 0.625000 0.250000 Cr\n0.250081 0.875000 0.875081 Si\n0.125000 0.000081 0.375081 Si\n0.500000 0.500000 0.000000 Si\n0.625000 0.749919 0.624919 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.750081 0.875000 0.375081 Si\n0.250000 0.750000 0.500000 Si\n0.999919 0.375000 0.124919 Si\n0.625000 0.249919 0.124919 Si\n0.125000 0.500081 0.875081 Si\n0.499919 0.375000 0.624919 Si\n0.253332 0.016036 0.827952 O\n0.175379 0.503332 0.737296 O\n0.766036 0.438083 0.262704 O\n0.065482 0.720106 0.453435 O\n0.184518 0.137953 0.154624 O\n0.355555 0.416844 0.625745 O\n0.458901 0.333156 0.438711 O\n0.362047 0.315482 0.845376 O\n0.166844 0.041099 0.561289 O\n0.779894 0.434518 0.546565 O\n0.083156 0.144445 0.374255 O\n0.470106 0.516671 0.154624 O\n0.770190 0.708901 0.625745 O\n0.479810 0.605555 0.438711 O\n0.887953 0.233329 0.453435 O\n0.188083 0.425379 0.172048 O\n0.483964 0.246668 0.172048 O\n0.996668 0.324621 0.262704 O\n0.266671 0.612047 0.546565 O\n0.061917 0.733964 0.737296 O\n0.894445 0.020190 0.561289 O\n0.074621 0.311917 0.827952 O\n0.983329 0.029894 0.845376 O\n0.791099 0.729810 0.374255 O\n0.496668 0.233964 0.672048 O\n0.574621 0.746668 0.762704 O\n0.983964 0.811917 0.237296 O\n0.684518 0.529894 0.046565 O\n0.565482 0.112047 0.345376 O\n0.394445 0.833156 0.874255 O\n0.291099 0.916844 0.061289 O\n0.387953 0.934518 0.654624 O\n0.583156 0.208901 0.938711 O\n0.970106 0.815482 0.953435 O\n0.666844 0.105555 0.125745 O\n0.279894 0.733329 0.345376 O\n0.979810 0.541099 0.874255 O\n0.270190 0.644445 0.061289 O\n0.862047 0.016671 0.046565 O\n0.561917 0.824621 0.327952 O\n0.266036 0.003332 0.327952 O\n0.753332 0.925379 0.237296 O\n0.483329 0.637953 0.953435 O\n0.688083 0.516036 0.762704 O\n0.855555 0.229810 0.938711 O\n0.675379 0.938083 0.672048 O\n0.766671 0.220106 0.654624 O\n0.958901 0.520190 0.125745 O\n",
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"volume": 799.0202275534323,
"volume_molar": 6.3313319479131565,
"formula_full": "Mg8 Cr8 Si12 O48",
"formula_reduced": "Mg2Cr2(SiO4)3",
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{
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"created_at": "2022-09-04T14:45:55.727308Z",
"structure_string": "Sr1 Mn1 Re2\n1.0\n0.000000 3.224089 3.224089\n3.224089 0.000000 3.224089\n3.224089 3.224089 0.000000\nSr Mn Re\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n0.750000 0.750000 0.750000 Re\n",
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{
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"structure_string": "Na3 P6 Pb2 O18\n1.0\n7.791223 0.000000 0.000000\n-0.816633 7.765755 0.000000\n-1.855923 -4.095933 7.052495\nNa P Pb O\n3 6 2 18\ndirect\n0.327740 0.182318 0.469036 Na\n0.672260 0.817682 0.530964 Na\n0.000000 0.500000 0.000000 Na\n0.011839 0.945933 0.275949 P\n0.988161 0.054067 0.724051 P\n0.258796 0.690279 0.649279 P\n0.741204 0.309721 0.350721 P\n0.734716 0.328532 0.686508 P\n0.265284 0.671468 0.313492 P\n0.396375 0.152145 0.032001 Pb\n0.603625 0.847855 0.967999 Pb\n0.067899 0.815610 0.506087 O\n0.932101 0.184390 0.493913 O\n0.244631 0.514193 0.257310 O\n0.755369 0.485807 0.742690 O\n0.808072 0.962307 0.205114 O\n0.191928 0.037693 0.794886 O\n0.229168 0.544645 0.831079 O\n0.770832 0.455355 0.168921 O\n0.589875 0.171269 0.350096 O\n0.410125 0.828731 0.649904 O\n0.282515 0.574214 0.537382 O\n0.717485 0.425786 0.462618 O\n0.417199 0.809324 0.279043 O\n0.582801 0.190676 0.720957 O\n0.119847 0.124142 0.223615 O\n0.880153 0.875858 0.776385 O\n0.074143 0.798216 0.214371 O\n0.925857 0.201784 0.785629 O\n",
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{
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"structure_string": "Ag4 N8 Cl4 O16\n1.0\n0.000000 -7.000795 0.000000\n-7.448789 0.000000 0.000000\n0.000000 0.000000 -10.875857\nAg N Cl O\n4 8 4 16\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.214632 0.457701 N\n0.000000 0.785368 0.542299 N\n0.500000 0.714632 0.042299 N\n0.500000 0.285368 0.957701 N\n0.000000 0.924673 0.811308 N\n0.000000 0.075327 0.188692 N\n0.500000 0.424673 0.688692 N\n0.500000 0.575327 0.311308 N\n0.000000 0.451324 0.819756 Cl\n0.000000 0.548676 0.180244 Cl\n0.500000 0.951324 0.680244 Cl\n0.500000 0.048676 0.319756 Cl\n0.828890 0.557005 0.837378 O\n0.828890 0.442995 0.162622 O\n0.671110 0.057005 0.662622 O\n0.671110 0.942995 0.337378 O\n0.171110 0.442995 0.162622 O\n0.171110 0.557005 0.837378 O\n0.328890 0.942995 0.337378 O\n0.328890 0.057005 0.662622 O\n0.000000 0.372948 0.692130 O\n0.000000 0.627052 0.307870 O\n0.500000 0.872948 0.807870 O\n0.500000 0.127052 0.192130 O\n0.000000 0.297187 0.904518 O\n0.000000 0.702813 0.095482 O\n0.500000 0.797187 0.595482 O\n0.500000 0.202813 0.404518 O\n",
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{
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{
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{
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"structure_string": "Sr1 Mg6 Fe1 O8\n1.0\n8.795251 0.000000 0.000000\n0.000000 4.468678 0.000000\n0.000000 0.000000 4.468678\nSr Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261782 0.000000 0.500000 Mg\n0.738218 0.000000 0.500000 Mg\n0.261782 0.500000 0.000000 Mg\n0.738218 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.256340 0.000000 0.000000 O\n0.743660 0.000000 0.000000 O\n0.273123 0.500000 0.500000 O\n0.726877 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"structure_string": "Ti3 Ni1 Sb2 P6 O24\n1.0\n7.728933 -4.359718 0.000000\n7.728933 4.359718 0.000000\n5.269713 0.000000 7.139584\nTi Ni Sb P O\n3 1 2 6 24\ndirect\n0.145847 0.145847 0.145847 Ti\n0.350914 0.350914 0.350914 Ti\n0.649489 0.649490 0.649490 Ti\n0.850224 0.850224 0.850224 Ni\n0.990947 0.990947 0.990947 Sb\n0.495899 0.495899 0.495899 Sb\n0.041711 0.460935 0.752014 P\n0.460935 0.752014 0.041711 P\n0.250832 0.959063 0.540680 P\n0.540680 0.250832 0.959063 P\n0.959063 0.540680 0.250832 P\n0.752014 0.041711 0.460935 P\n0.117594 0.501064 0.306025 O\n0.306025 0.117594 0.501064 O\n0.063095 0.268517 0.915023 O\n0.501064 0.306025 0.117594 O\n0.014547 0.615391 0.798846 O\n0.234355 0.435314 0.581481 O\n0.268517 0.915023 0.063095 O\n0.435314 0.581481 0.234355 O\n0.194628 0.997211 0.384122 O\n0.581481 0.234355 0.435314 O\n0.085920 0.942117 0.733309 O\n0.384122 0.194628 0.997211 O\n0.615391 0.798846 0.014547 O\n0.915023 0.063095 0.268517 O\n0.417039 0.769599 0.560473 O\n0.798846 0.014547 0.615391 O\n0.560473 0.417039 0.769599 O\n0.733309 0.085920 0.942117 O\n0.769599 0.560473 0.417039 O\n0.997211 0.384122 0.194628 O\n0.494991 0.695938 0.884846 O\n0.942117 0.733309 0.085920 O\n0.695938 0.884846 0.494991 O\n0.884846 0.494991 0.695938 O\n",
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},
{
"id": "mp-771641",
"created_at": "2022-09-04T14:45:54.806275Z",
"structure_string": "Mn5 Co1 P6 O24\n1.0\n7.431787 -4.256609 0.000000\n7.431787 4.256609 0.000000\n4.993783 0.000000 6.957895\nMn Co P O\n5 1 6 24\ndirect\n0.001432 0.001432 0.001432 Mn\n0.643678 0.643678 0.643678 Mn\n0.499850 0.499850 0.499850 Mn\n0.857188 0.857188 0.857188 Mn\n0.356404 0.356404 0.356404 Mn\n0.141562 0.141562 0.141562 Co\n0.534915 0.962713 0.248793 P\n0.248793 0.534915 0.962713 P\n0.962713 0.248793 0.534915 P\n0.039757 0.752813 0.459243 P\n0.752813 0.459243 0.039757 P\n0.459243 0.039757 0.752813 P\n0.300644 0.511594 0.121636 O\n0.121636 0.300644 0.511594 O\n0.511594 0.121636 0.300644 O\n0.734729 0.944203 0.083306 O\n0.374624 0.990151 0.198645 O\n0.553788 0.764880 0.418418 O\n0.083306 0.734729 0.944203 O\n0.418418 0.553788 0.764880 O\n0.011770 0.800555 0.622619 O\n0.764880 0.418418 0.553788 O\n0.056391 0.920733 0.263328 O\n0.800555 0.622619 0.011770 O\n0.198645 0.374624 0.990151 O\n0.944203 0.083306 0.734729 O\n0.235927 0.583395 0.443528 O\n0.990151 0.198645 0.374624 O\n0.583395 0.443528 0.235927 O\n0.920733 0.263328 0.056391 O\n0.443528 0.235927 0.583395 O\n0.622619 0.011770 0.800555 O\n0.263328 0.056391 0.920733 O\n0.488419 0.878818 0.699554 O\n0.878818 0.699554 0.488419 O\n0.699554 0.488419 0.878818 O\n",
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"elements": [
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],
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"formula_full": "Mn5 Co1 P6 O24",
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"updated_at": "2021-11-28T01:37:15.227000Z",
"spacegroup": 146
},
{
"id": "mp-1398330",
"created_at": "2022-09-04T14:45:57.074607Z",
"structure_string": "Mg1 Mo1 F6\n1.0\n4.927724 -2.698997 0.000000\n4.927724 2.698997 0.000000\n3.449439 0.000000 4.434909\nMg Mo F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mo\n0.662505 0.838125 0.245829 F\n0.838125 0.245829 0.662505 F\n0.754171 0.337495 0.161875 F\n0.161875 0.754171 0.337495 F\n0.337495 0.161875 0.754171 F\n0.245829 0.662505 0.838125 F\n",
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],
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"volume": 117.96780145334708,
"volume_molar": 8.880233818747358,
"formula_full": "Mg1 Mo1 F6",
"formula_reduced": "MgMoF6",
"formula_anonymous": "ABC6",
"energy": -49.353143900000006,
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"updated_at": "2021-11-28T01:37:10.425000Z",
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}
]
}