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{
"id": "mp-1101430",
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"structure_string": "Ni2 H24 S4 O28\n1.0\n9.359491 0.000000 -0.040259\n0.000000 12.656858 0.000000\n-1.687394 0.000000 6.203951\nNi H S O\n2 24 4 28\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.136009 0.814916 0.990159 H\n0.028178 0.861612 0.329890 H\n0.096262 0.056223 0.662282 H\n0.238657 0.400363 0.939511 H\n0.253962 0.624005 0.907973 H\n0.214572 0.088758 0.311486 H\n0.285428 0.588758 0.688514 H\n0.246038 0.124005 0.092027 H\n0.261343 0.900362 0.060489 H\n0.403738 0.556223 0.337718 H\n0.471822 0.361612 0.670110 H\n0.363991 0.314916 0.009841 H\n0.636009 0.685084 0.990159 H\n0.528178 0.638388 0.329890 H\n0.596262 0.443777 0.662282 H\n0.738657 0.099638 0.939511 H\n0.753962 0.875995 0.907973 H\n0.714572 0.411243 0.311486 H\n0.785428 0.911242 0.688514 H\n0.746038 0.375995 0.092027 H\n0.761343 0.599638 0.060489 H\n0.903738 0.943777 0.337718 H\n0.971822 0.138388 0.670110 H\n0.863991 0.185084 0.009841 H\n0.095699 0.633992 0.270320 S\n0.404301 0.133992 0.729680 S\n0.595699 0.866008 0.270320 S\n0.904301 0.366008 0.729680 S\n0.051477 0.418802 0.752728 O\n0.995970 0.934863 0.293667 O\n0.158870 0.889626 0.973098 O\n0.080052 0.724995 0.414159 O\n0.112756 0.671176 0.061337 O\n0.167088 0.103789 0.158702 O\n0.217725 0.564834 0.384824 O\n0.282275 0.064834 0.615176 O\n0.332912 0.603789 0.841298 O\n0.387244 0.171176 0.938663 O\n0.419948 0.224995 0.585841 O\n0.341130 0.389626 0.026902 O\n0.504030 0.434863 0.706333 O\n0.448523 0.918802 0.247272 O\n0.551477 0.081198 0.752728 O\n0.495970 0.565137 0.293667 O\n0.658870 0.610374 0.973098 O\n0.580052 0.775005 0.414159 O\n0.612756 0.828824 0.061337 O\n0.667088 0.396211 0.158702 O\n0.717725 0.935166 0.384824 O\n0.782275 0.435166 0.615176 O\n0.832912 0.896211 0.841298 O\n0.887244 0.328824 0.938663 O\n0.919948 0.275005 0.585841 O\n0.841130 0.110374 0.026902 O\n0.004030 0.065137 0.706333 O\n0.948523 0.581198 0.247272 O\n",
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"formula_full": "Ni2 H24 S4 O28",
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"updated_at": "2021-11-28T01:35:34.100000Z",
"spacegroup": 14
},
{
"id": "mp-1190551",
"created_at": "2022-09-04T14:41:58.146716Z",
"structure_string": "Na8 Fe4 S4 O16 F12\n1.0\n-0.000089 -7.496847 -0.000050\n-5.406631 -0.000098 -5.141062\n5.470215 0.000004 -8.987231\nNa Fe S O F\n8 4 4 16 12\ndirect\n0.500056 0.499961 0.000004 Na\n0.500052 0.999892 0.499961 Na\n0.000034 0.500081 0.999984 Na\n0.000067 0.999950 0.500009 Na\n0.750105 0.694842 0.239725 Na\n0.749920 0.194795 0.739726 Na\n0.250104 0.305246 0.760315 Na\n0.249914 0.805186 0.260318 Na\n0.499923 0.499965 0.499877 Fe\n0.000010 0.000074 0.999953 Fe\n0.500103 0.999958 0.000078 Fe\n0.999853 0.500104 0.500089 Fe\n0.749970 0.668275 0.705132 S\n0.750054 0.168294 0.205149 S\n0.249967 0.331707 0.294859 S\n0.250041 0.831726 0.794878 S\n0.750043 0.365228 0.143399 O\n0.750005 0.865186 0.643397 O\n0.250040 0.634846 0.856583 O\n0.250012 0.134795 0.356577 O\n0.749884 0.628746 0.847226 O\n0.750053 0.128817 0.347254 O\n0.249887 0.371202 0.152746 O\n0.250049 0.871275 0.652767 O\n0.587220 0.576939 0.660797 O\n0.587199 0.076999 0.160928 O\n0.087200 0.423037 0.339177 O\n0.087181 0.923061 0.839108 O\n0.412853 0.422990 0.339027 O\n0.412833 0.923060 0.839157 O\n0.912840 0.576973 0.660946 O\n0.912821 0.076992 0.160886 O\n0.750005 0.488484 0.437482 F\n0.749994 0.988644 0.937443 F\n0.249999 0.511328 0.562552 F\n0.249995 0.011458 0.062524 F\n0.490690 0.249513 0.900604 F\n0.490705 0.749421 0.400527 F\n0.990650 0.750627 0.099323 F\n0.990646 0.250383 0.599519 F\n0.509298 0.750423 0.099502 F\n0.509273 0.250347 0.599444 F\n0.009235 0.249720 0.900434 F\n0.009218 0.749453 0.400615 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.9437384284258648,
"density_atomic": 0.07650732991819291,
"volume": 575.1082941601535,
"volume_molar": 7.871325226536206,
"formula_full": "Na8 Fe4 S4 O16 F12",
"formula_reduced": "Na2FeSO4F3",
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"energy": -268.22144221,
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"updated_at": "2021-11-28T01:35:35.367000Z",
"spacegroup": 11
},
{
"id": "mp-546320",
"created_at": "2022-09-04T14:42:04.770156Z",
"structure_string": "Rb4 C1 O4\n1.0\n5.765405 0.000000 0.000000\n0.000000 5.765405 0.000000\n0.000000 0.000000 5.765405\nRb C O\n4 1 4\ndirect\n0.277740 0.277740 0.277740 Rb\n0.722260 0.722260 0.277740 Rb\n0.277740 0.722260 0.722260 Rb\n0.722260 0.277740 0.722260 Rb\n0.000000 0.000000 0.000000 C\n0.854955 0.854955 0.854955 O\n0.854955 0.145045 0.145045 O\n0.145045 0.854955 0.145045 O\n0.145045 0.145045 0.854955 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.620851407794354,
"density_atomic": 0.04696269898543834,
"volume": 191.64145576025385,
"volume_molar": 12.823242467106237,
"formula_full": "Rb4 C1 O4",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.47109755,
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"updated_at": "2021-11-28T01:35:36.124000Z",
"spacegroup": 215
},
{
"id": "mp-1034355",
"created_at": "2022-09-04T14:42:05.771990Z",
"structure_string": "Na1 Mg14 Bi1 O16\n1.0\n8.721245 0.000000 0.000000\n0.000000 8.721245 -0.000000\n0.000000 0.000000 4.404869\nNa Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.243969 0.500000 Mg\n0.000000 0.756031 0.500000 Mg\n0.500000 0.232959 0.500000 Mg\n0.500000 0.767041 0.500000 Mg\n0.243969 0.000000 0.500000 Mg\n0.232959 0.500000 0.500000 Mg\n0.756031 0.000000 0.500000 Mg\n0.767041 0.500000 0.500000 Mg\n0.238493 0.238493 0.000000 Mg\n0.238493 0.761507 -0.000000 Mg\n0.761507 0.238493 0.000000 Mg\n0.761507 0.761507 0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.262873 0.000000 0.000000 O\n0.234707 0.500000 0.000000 O\n0.737127 0.000000 -0.000000 O\n0.765293 0.500000 -0.000000 O\n0.251965 0.251965 0.500000 O\n0.251965 0.748035 0.500000 O\n0.748035 0.251965 0.500000 O\n0.748035 0.748035 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.262873 -0.000000 O\n0.000000 0.737127 0.000000 O\n0.500000 0.234707 0.000000 O\n0.500000 0.765293 -0.000000 O\n",
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"elements": [
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],
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"density": 4.104973730825726,
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"volume": 335.0348398368802,
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"formula_full": "Na1 Mg14 Bi1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -195.92234269,
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"updated_at": "2021-11-28T01:35:32.741000Z",
"spacegroup": 123
},
{
"id": "mp-1210852",
"created_at": "2022-09-04T14:42:05.773709Z",
"structure_string": "Na2 Ni1 H20 C12 N12 O18\n1.0\n7.274038 0.000000 0.000000\n-0.942894 10.445794 0.000000\n-3.422232 -4.388250 8.965836\nNa Ni H C N O\n2 1 20 12 12 18\ndirect\n0.703873 0.401700 0.466067 Na\n0.296127 0.598300 0.533933 Na\n0.000000 0.000000 0.000000 Ni\n0.741738 0.690177 0.685524 H\n0.258262 0.309823 0.314476 H\n0.300612 0.901805 0.729176 H\n0.699388 0.098195 0.270824 H\n0.721132 0.837711 0.032740 H\n0.278868 0.162289 0.967260 H\n0.305023 0.405267 0.239524 H\n0.694977 0.594733 0.760476 H\n0.813423 0.439774 0.116304 H\n0.186577 0.560226 0.883696 H\n0.391891 0.116907 0.100942 H\n0.608109 0.883093 0.899058 H\n0.259096 0.629881 0.137772 H\n0.740904 0.370119 0.862228 H\n0.254641 0.805682 0.803173 H\n0.745359 0.194318 0.196827 H\n0.265388 0.986881 0.493081 H\n0.734612 0.013119 0.506919 H\n0.801319 0.788359 0.466121 H\n0.198681 0.211641 0.533879 H\n0.816000 0.603901 0.305026 C\n0.184000 0.396099 0.694974 C\n0.183546 0.798575 0.086881 C\n0.816454 0.201425 0.913119 C\n0.744400 0.610620 0.066324 C\n0.255600 0.389380 0.933676 C\n0.272936 0.798811 0.329809 C\n0.727064 0.201189 0.670191 C\n0.813045 0.996495 0.709072 C\n0.186955 0.003505 0.290928 C\n0.740252 0.810999 0.267452 C\n0.259748 0.189001 0.732548 C\n0.151855 0.930918 0.144192 N\n0.848145 0.069082 0.855808 N\n0.247977 0.935630 0.381208 N\n0.752023 0.064370 0.618792 N\n0.722955 0.745720 0.124042 N\n0.277045 0.254280 0.875958 N\n0.243595 0.734886 0.181440 N\n0.756405 0.265114 0.818559 N\n0.792754 0.542835 0.158512 N\n0.207246 0.457165 0.841488 N\n0.784120 0.738127 0.354805 N\n0.215880 0.261873 0.645195 N\n0.718670 0.935633 0.325321 O\n0.281330 0.064367 0.674679 O\n0.276341 0.455700 0.067567 O\n0.723659 0.544300 0.932433 O\n0.156067 0.734348 0.951855 O\n0.843933 0.265652 0.048145 O\n0.336104 0.821360 0.750143 O\n0.663896 0.178640 0.249857 O\n0.837661 0.872737 0.656271 O\n0.162339 0.127263 0.343729 O\n0.863706 0.542903 0.386786 O\n0.136294 0.457097 0.613214 O\n0.340046 0.400758 0.335746 O\n0.659954 0.599242 0.664254 O\n0.263203 0.097638 0.018277 O\n0.736797 0.902362 0.981723 O\n0.681506 0.262149 0.588715 O\n0.318494 0.737851 0.411285 O\n",
"nsites": 65,
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"elements": [
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"volume": 681.2520357518687,
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"formula_full": "Na2 Ni1 H20 C12 N12 O18",
"formula_reduced": "Na2NiH20C12(N2O3)6",
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"energy": -444.87125262,
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"updated_at": "2021-11-28T01:35:43.289000Z",
"spacegroup": 2
},
{
"id": "mp-1222225",
"created_at": "2022-09-04T14:42:01.808605Z",
"structure_string": "Mn14 Si6 O28\n1.0\n0.000000 -4.904086 0.000000\n-10.293349 0.000000 2.601764\n-0.002009 0.000000 -11.301944\nMn Si O\n14 6 28\ndirect\n0.485572 0.421568 0.704841 Mn\n0.985572 0.078432 0.295159 Mn\n0.495138 0.577713 0.299306 Mn\n0.995138 0.922287 0.700694 Mn\n0.524329 0.177178 0.847816 Mn\n0.024329 0.322822 0.152184 Mn\n0.475819 0.818053 0.145925 Mn\n0.975819 0.681947 0.854075 Mn\n0.493142 0.497219 0.003211 Mn\n0.993142 0.002781 0.996789 Mn\n0.973038 0.158812 0.591511 Mn\n0.473038 0.341188 0.408489 Mn\n0.004994 0.826880 0.425578 Mn\n0.504994 0.673120 0.574422 Mn\n0.070386 0.366317 0.857368 Si\n0.570386 0.133683 0.142632 Si\n0.917801 0.631314 0.148326 Si\n0.417801 0.868686 0.851674 Si\n0.909417 0.479339 0.558144 Si\n0.409417 0.020661 0.441856 Si\n0.246450 0.982293 0.554611 O\n0.746450 0.517707 0.445389 O\n0.741699 0.021083 0.437123 O\n0.241699 0.478917 0.562877 O\n0.271935 0.010043 0.845444 O\n0.771935 0.489957 0.154556 O\n0.706443 0.988969 0.143663 O\n0.206443 0.511031 0.856337 O\n0.791246 0.080756 0.717404 O\n0.291246 0.419244 0.282596 O\n0.267662 0.921078 0.316823 O\n0.767662 0.578922 0.683177 O\n0.776052 0.333293 0.558924 O\n0.276052 0.166707 0.441076 O\n0.300025 0.693357 0.431309 O\n0.800025 0.806643 0.568691 O\n0.708699 0.169506 0.021735 O\n0.208699 0.330494 0.978265 O\n0.279149 0.833028 0.972554 O\n0.779149 0.666972 0.027446 O\n0.220101 0.268558 0.737770 O\n0.720101 0.231442 0.262230 O\n0.768466 0.727364 0.269466 O\n0.268466 0.772636 0.730534 O\n0.738155 0.368363 0.854140 O\n0.238155 0.131637 0.145860 O\n0.248681 0.633702 0.147839 O\n0.748681 0.866298 0.852161 O\n",
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"elements": [
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"volume": 570.5417620508427,
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"formula_full": "Mn14 Si6 O28",
"formula_reduced": "Mn7Si3O14",
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"energy": -417.88384648,
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{
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