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{
"id": "mp-1203619",
"created_at": "2022-09-04T14:42:51.873102Z",
"structure_string": "Ti2 H32 C8 N4 Cl12\n1.0\n7.758021 0.000000 0.000000\n0.000000 14.553142 0.000000\n0.000000 0.000000 7.112162\nTi H C N Cl\n2 32 8 4 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.144553 0.092846 0.616421 H\n0.855447 0.907154 0.616421 H\n0.644553 0.407154 0.883579 H\n0.355447 0.592846 0.883579 H\n0.855447 0.907154 0.383579 H\n0.144553 0.092846 0.383579 H\n0.355447 0.592846 0.116421 H\n0.644553 0.407154 0.116421 H\n0.413660 0.174938 0.626381 H\n0.586340 0.825062 0.626381 H\n0.913660 0.325062 0.873619 H\n0.086340 0.674938 0.873619 H\n0.586340 0.825062 0.373619 H\n0.413660 0.174938 0.373619 H\n0.086340 0.674938 0.126381 H\n0.913660 0.325062 0.126381 H\n0.432328 0.068574 0.500000 H\n0.567672 0.931426 0.500000 H\n0.932328 0.431426 0.000000 H\n0.067672 0.568574 0.000000 H\n0.961596 0.215579 0.500000 H\n0.038404 0.784421 0.500000 H\n0.461596 0.284421 0.000000 H\n0.538404 0.715579 0.000000 H\n0.146044 0.259576 0.625602 H\n0.853956 0.740424 0.625602 H\n0.646044 0.240424 0.874398 H\n0.353956 0.759576 0.874398 H\n0.853956 0.740424 0.374398 H\n0.146044 0.259576 0.374398 H\n0.353956 0.759576 0.125602 H\n0.646044 0.240424 0.125602 H\n0.375544 0.137231 0.500000 C\n0.624456 0.862769 0.500000 C\n0.875544 0.362769 0.000000 C\n0.124456 0.637231 0.000000 C\n0.102350 0.223055 0.500000 C\n0.897650 0.776945 0.500000 C\n0.602350 0.276945 0.000000 C\n0.397650 0.723055 0.000000 C\n0.183812 0.130295 0.500000 N\n0.816188 0.869705 0.500000 N\n0.683812 0.369705 0.000000 N\n0.316188 0.630295 0.000000 N\n0.182758 0.938838 0.234011 Cl\n0.817242 0.061162 0.234011 Cl\n0.682758 0.561162 0.265989 Cl\n0.317242 0.438838 0.265989 Cl\n0.817242 0.061162 0.765989 Cl\n0.182758 0.938838 0.765989 Cl\n0.317242 0.438838 0.734011 Cl\n0.682758 0.561162 0.734011 Cl\n0.835498 0.862807 0.000000 Cl\n0.164502 0.137193 0.000000 Cl\n0.335498 0.637193 0.500000 Cl\n0.664502 0.362807 0.500000 Cl\n",
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"elements": [
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"H",
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],
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"density_atomic": 0.07223016973287533,
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"formula_full": "Ti2 H32 C8 N4 Cl12",
"formula_reduced": "TiH16C4(NCl3)2",
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"energy": -294.75870706,
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"updated_at": "2021-11-28T01:35:51.902000Z",
"spacegroup": 58
},
{
"id": "mp-1098708",
"created_at": "2022-09-04T14:40:07.562013Z",
"structure_string": "Ce8 Se16\n1.0\n7.426374 0.000000 0.000000\n0.000000 7.971824 0.000000\n0.000000 0.000000 13.564154\nCe Se\n8 16\ndirect\n0.368228 0.890871 0.629343 Ce\n0.631772 0.609129 0.129343 Ce\n0.131772 0.390871 0.370657 Ce\n0.868228 0.109129 0.870657 Ce\n0.631772 0.109129 0.370657 Ce\n0.368228 0.390871 0.870657 Ce\n0.868228 0.609129 0.629343 Ce\n0.131772 0.890871 0.129343 Ce\n0.681739 0.847227 0.510325 Se\n0.318261 0.652773 0.010325 Se\n0.818261 0.347227 0.489675 Se\n0.181739 0.152773 0.989675 Se\n0.318261 0.152773 0.489675 Se\n0.681739 0.347227 0.989675 Se\n0.181739 0.652773 0.510325 Se\n0.818261 0.847227 0.010325 Se\n0.030251 0.884849 0.729000 Se\n0.969749 0.615151 0.229000 Se\n0.469749 0.384849 0.271000 Se\n0.530251 0.115151 0.771000 Se\n0.969749 0.115151 0.271000 Se\n0.030251 0.384849 0.771000 Se\n0.530251 0.615151 0.729000 Se\n0.469749 0.884849 0.229000 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 4.930382119776607,
"density_atomic": 0.029887116123028065,
"volume": 803.0216064074501,
"volume_molar": 20.149621446279088,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -146.80308441,
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"updated_at": "2021-11-28T01:34:49.614000Z",
"spacegroup": 61
},
{
"id": "mp-1261307",
"created_at": "2022-09-04T14:46:56.894550Z",
"structure_string": "Mg4 V8 Si12 O48\n1.0\n-5.834650 5.834650 5.897257\n5.834650 -5.834650 5.897257\n5.834650 5.834650 -5.897257\nMg V Si O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.375000 0.625000 0.250000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.250000 0.750000 0.500000 Si\n0.625000 0.249731 0.124731 Si\n0.750269 0.875000 0.375269 Si\n0.125000 0.500269 0.875269 Si\n0.250269 0.875000 0.875269 Si\n0.499731 0.375000 0.624731 Si\n0.750000 0.250000 0.500000 Si\n0.999731 0.375000 0.124731 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.000269 0.375269 Si\n0.625000 0.749731 0.624731 Si\n0.500000 0.500000 0.000000 Si\n0.061912 0.702948 0.450149 O\n0.476226 0.620957 0.438080 O\n0.067123 0.129043 0.355270 O\n0.984660 0.323456 0.259801 O\n0.265340 0.025140 0.838796 O\n0.452948 0.502799 0.141036 O\n0.361763 0.311912 0.858964 O\n0.788146 0.726226 0.355270 O\n0.775140 0.436345 0.259801 O\n0.370957 0.432877 0.644730 O\n0.474860 0.234660 0.161204 O\n0.879043 0.023774 0.561920 O\n0.176544 0.515340 0.740199 O\n0.073456 0.313655 0.838796 O\n0.461854 0.317123 0.438080 O\n0.997201 0.047052 0.858964 O\n0.182877 0.038146 0.561920 O\n0.188088 0.138237 0.141036 O\n0.186345 0.426544 0.161204 O\n0.252799 0.611763 0.549851 O\n0.797052 0.438088 0.549851 O\n0.773774 0.711854 0.644730 O\n0.063655 0.724860 0.740199 O\n0.888237 0.247201 0.450149 O\n0.688088 0.547052 0.049851 O\n0.273774 0.629043 0.061920 O\n0.682877 0.120957 0.144730 O\n0.765340 0.926544 0.240199 O\n0.484660 0.224860 0.661204 O\n0.297052 0.747201 0.358964 O\n0.388237 0.938088 0.641036 O\n0.961854 0.523774 0.144730 O\n0.974860 0.813655 0.240199 O\n0.379043 0.817123 0.855270 O\n0.275140 0.015340 0.338796 O\n0.870957 0.226226 0.938080 O\n0.573456 0.734660 0.759801 O\n0.676544 0.936345 0.661204 O\n0.288146 0.932877 0.061920 O\n0.752799 0.202948 0.641036 O\n0.567123 0.211854 0.938080 O\n0.561912 0.111763 0.358964 O\n0.563655 0.823456 0.338796 O\n0.497201 0.638237 0.950149 O\n0.952948 0.811912 0.950149 O\n0.976226 0.538146 0.855270 O\n0.686345 0.525140 0.759801 O\n0.861763 0.002799 0.049851 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si-V",
"density": 3.328646307866403,
"density_atomic": 0.08965878138948746,
"volume": 803.0445973520898,
"volume_molar": 6.716732780294177,
"formula_full": "Mg4 V8 Si12 O48",
"formula_reduced": "MgV2(SiO4)3",
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"energy": -576.30797389,
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"spacegroup": 142
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{
"id": "mp-1228864",
"created_at": "2022-09-04T14:45:14.930398Z",
"structure_string": "Ba10 Pr5 Ir1 Ru4 O30\n1.0\n3.049298 -3.034007 -4.325411\n18.462517 0.000000 17.211386\n-3.049298 -3.034007 4.325411\nBa Pr Ir Ru O\n10 5 1 4 30\ndirect\n0.248078 0.251940 0.751922 Ba\n0.647659 0.450920 0.352341 Ba\n0.047682 0.650936 0.952318 Ba\n0.447536 0.850620 0.552464 Ba\n0.847598 0.050137 0.152402 Ba\n0.952464 0.349380 0.047536 Ba\n0.352318 0.549064 0.647682 Ba\n0.752341 0.749080 0.247659 Ba\n0.151922 0.948060 0.848078 Ba\n0.552402 0.149863 0.447598 Ba\n0.299981 0.400089 0.700019 Pr\n0.700000 0.600000 0.300000 Pr\n0.100019 0.799911 0.899981 Pr\n0.500141 0.000073 0.499859 Pr\n0.899859 0.199927 0.100141 Pr\n0.200000 0.100000 0.800000 Ir\n0.599915 0.299751 0.400085 Ru\n0.000024 0.499935 0.999976 Ru\n0.399976 0.700065 0.600024 Ru\n0.800085 0.900249 0.199915 Ru\n0.459325 0.345450 0.077833 O\n0.859472 0.545623 0.677982 O\n0.259621 0.745612 0.278279 O\n0.659661 0.945880 0.878082 O\n0.059736 0.145434 0.477742 O\n0.922167 0.345450 0.540675 O\n0.322018 0.545623 0.140528 O\n0.721721 0.745612 0.740379 O\n0.121918 0.945880 0.340339 O\n0.522258 0.145434 0.940264 O\n0.740339 0.254120 0.721918 O\n0.140379 0.454388 0.321721 O\n0.540528 0.654377 0.922018 O\n0.940675 0.854550 0.522167 O\n0.340264 0.054566 0.122258 O\n0.278082 0.254120 0.259661 O\n0.678279 0.454388 0.859621 O\n0.077982 0.654377 0.459472 O\n0.477833 0.854550 0.059325 O\n0.877742 0.054566 0.659736 O\n0.138068 0.454426 0.861932 O\n0.538252 0.654412 0.461748 O\n0.938362 0.854578 0.061638 O\n0.338491 0.054629 0.661509 O\n0.738056 0.254158 0.261944 O\n0.061509 0.145371 0.938491 O\n0.461638 0.345422 0.538362 O\n0.861748 0.545588 0.138252 O\n0.261932 0.745574 0.738068 O\n0.661944 0.945842 0.338056 O\n",
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],
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"formula_full": "Ba10 Pr5 Ir1 Ru4 O30",
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"energy": -373.70535396,
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"spacegroup": 166
},
{
"id": "mp-1179607",
"created_at": "2022-09-04T14:44:27.524400Z",
"structure_string": "Sb4 H8 C4 O16 F24\n1.0\n6.665410 4.504357 -2.304910\n-6.665410 4.504357 2.304910\n0.186787 0.000000 13.309276\nSb H C O F\n4 8 4 16 24\ndirect\n0.754985 0.194986 0.639229 Sb\n0.194986 0.754985 0.860771 Sb\n0.245015 0.805014 0.360771 Sb\n0.805014 0.245015 0.139229 Sb\n0.269555 0.229181 0.096313 H\n0.229181 0.269555 0.403687 H\n0.730445 0.770819 0.903687 H\n0.770819 0.730445 0.596313 H\n0.051707 0.177020 0.840557 H\n0.177020 0.051707 0.659443 H\n0.948293 0.822980 0.159443 H\n0.822980 0.948293 0.340557 H\n0.082317 0.087320 0.999525 C\n0.087320 0.082317 0.500475 C\n0.917683 0.912680 0.000474 C\n0.912680 0.917683 0.499526 C\n0.169184 0.111574 0.092992 O\n0.111574 0.169184 0.407008 O\n0.830816 0.888426 0.907008 O\n0.888426 0.830816 0.592992 O\n0.129170 0.194884 0.917107 O\n0.194884 0.129170 0.582893 O\n0.870830 0.805116 0.082893 O\n0.805116 0.870830 0.417107 O\n0.467207 0.612672 0.135576 O\n0.612672 0.467207 0.364424 O\n0.532793 0.387328 0.864424 O\n0.387328 0.532793 0.635576 O\n0.452142 0.461741 0.131544 O\n0.461741 0.452142 0.368456 O\n0.547858 0.538259 0.868456 O\n0.538259 0.547858 0.631544 O\n0.845813 0.170868 0.526729 F\n0.170868 0.845813 0.973271 F\n0.154187 0.829132 0.473271 F\n0.829132 0.154187 0.026729 F\n0.688441 0.220304 0.758312 F\n0.220304 0.688441 0.741688 F\n0.311559 0.779696 0.241688 F\n0.779696 0.311559 0.258312 F\n0.985860 0.195163 0.732015 F\n0.195163 0.985860 0.767985 F\n0.014140 0.804837 0.267985 F\n0.804837 0.014140 0.232015 F\n0.665309 0.940015 0.678462 F\n0.940015 0.665309 0.821538 F\n0.334691 0.059985 0.321538 F\n0.059985 0.334691 0.178462 F\n0.534976 0.189092 0.549098 F\n0.189092 0.534976 0.950902 F\n0.465024 0.810908 0.450902 F\n0.810908 0.465024 0.049098 F\n0.863441 0.447924 0.598942 F\n0.447924 0.863441 0.901058 F\n0.136559 0.552076 0.401058 F\n0.552076 0.136559 0.098942 F\n",
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"formula_full": "Sb4 H8 C4 O16 F24",
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"energy": -310.31049243,
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"spacegroup": 15
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{
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