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{
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{
"id": "mp-1223231",
"created_at": "2022-09-04T14:39:20.058224Z",
"structure_string": "K1 Tl1 Co4 Se4\n1.0\n3.890641 0.000000 0.000000\n0.000000 3.890641 0.000000\n0.000000 0.000000 13.308721\nK Tl Co Se\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.250349 Co\n0.500000 0.000000 0.749651 Co\n0.500000 0.000000 0.250349 Co\n0.000000 0.500000 0.749651 Co\n0.500000 0.500000 0.152062 Se\n0.000000 0.000000 0.651125 Se\n0.000000 0.000000 0.348875 Se\n0.500000 0.500000 0.847938 Se\n",
"nsites": 10,
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"elements": [
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"Tl",
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"Se"
],
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"density": 6.553409297576718,
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"volume": 201.4552728378532,
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{
"id": "mp-1196286",
"created_at": "2022-09-04T14:39:21.948513Z",
"structure_string": "Rb12 Ni8 N28 O84\n1.0\n7.356391 0.000000 0.000000\n0.000000 9.162423 0.000000\n0.000000 0.000000 28.607882\nRb Ni N O\n12 8 28 84\ndirect\n0.914154 0.981891 0.250000 Rb\n0.585846 0.481891 0.250000 Rb\n0.085846 0.018109 0.750000 Rb\n0.414154 0.518109 0.750000 Rb\n0.877672 0.997833 0.436078 Rb\n0.622328 0.497833 0.063922 Rb\n0.122328 0.002167 0.936078 Rb\n0.377672 0.502167 0.563922 Rb\n0.122328 0.002167 0.563922 Rb\n0.377672 0.502167 0.936078 Rb\n0.877672 0.997833 0.063922 Rb\n0.622328 0.497833 0.436078 Rb\n0.098685 0.369767 0.359513 Ni\n0.401315 0.869767 0.140487 Ni\n0.901315 0.630233 0.859513 Ni\n0.598685 0.130233 0.640487 Ni\n0.901315 0.630233 0.640487 Ni\n0.598685 0.130233 0.859513 Ni\n0.098685 0.369767 0.140487 Ni\n0.401315 0.869767 0.359513 Ni\n0.372331 0.878037 0.250000 N\n0.127669 0.378037 0.250000 N\n0.627669 0.121963 0.750000 N\n0.872331 0.621963 0.750000 N\n0.107234 0.340202 0.464443 N\n0.392766 0.840202 0.035557 N\n0.892766 0.659798 0.964443 N\n0.607234 0.159798 0.535557 N\n0.892766 0.659798 0.535557 N\n0.607234 0.159798 0.964443 N\n0.107234 0.340202 0.035557 N\n0.392766 0.840202 0.464443 N\n0.083287 0.683890 0.382038 N\n0.416713 0.183890 0.117962 N\n0.916713 0.316110 0.882038 N\n0.583287 0.816110 0.617962 N\n0.916713 0.316110 0.617962 N\n0.583287 0.816110 0.882038 N\n0.083287 0.683890 0.117962 N\n0.416713 0.183890 0.382038 N\n0.690121 0.756177 0.327788 N\n0.809879 0.256177 0.172212 N\n0.309879 0.243823 0.827788 N\n0.190121 0.743823 0.672212 N\n0.309879 0.243823 0.672212 N\n0.190121 0.743823 0.827788 N\n0.690121 0.756177 0.172212 N\n0.809879 0.256177 0.327788 N\n0.013602 0.314813 0.426207 O\n0.486398 0.814813 0.073793 O\n0.986398 0.685187 0.926207 O\n0.513602 0.185187 0.573793 O\n0.986398 0.685187 0.573793 O\n0.513602 0.185187 0.926207 O\n0.013602 0.314813 0.073793 O\n0.486398 0.814813 0.426207 O\n0.964199 0.343269 0.250000 O\n0.535801 0.843269 0.250000 O\n0.035801 0.656731 0.750000 O\n0.464199 0.156731 0.750000 O\n0.908354 0.749587 0.502944 O\n0.591646 0.249587 0.997056 O\n0.091646 0.250413 0.002944 O\n0.408354 0.750413 0.497056 O\n0.091646 0.250413 0.497056 O\n0.408354 0.750413 0.002944 O\n0.908354 0.749587 0.997056 O\n0.591646 0.249587 0.502944 O\n0.822423 0.707732 0.306233 O\n0.677577 0.207732 0.193767 O\n0.177577 0.292268 0.806233 O\n0.322423 0.792268 0.693767 O\n0.177577 0.292268 0.693767 O\n0.322423 0.792268 0.806233 O\n0.822423 0.707732 0.193767 O\n0.677577 0.207732 0.306233 O\n0.204962 0.451752 0.467142 O\n0.295038 0.951752 0.032858 O\n0.795038 0.548248 0.967142 O\n0.704962 0.048248 0.532858 O\n0.795038 0.548248 0.532858 O\n0.704962 0.048248 0.967142 O\n0.204962 0.451752 0.032858 O\n0.295038 0.951752 0.467142 O\n0.818633 0.390004 0.341386 O\n0.681367 0.890004 0.158614 O\n0.181367 0.609996 0.841386 O\n0.318633 0.109996 0.658614 O\n0.181367 0.609996 0.658614 O\n0.318633 0.109996 0.841386 O\n0.818633 0.390004 0.158614 O\n0.681367 0.890004 0.341386 O\n0.935505 0.658036 0.400975 O\n0.564495 0.158036 0.099025 O\n0.064495 0.341964 0.900975 O\n0.435505 0.841964 0.599025 O\n0.064495 0.341964 0.599025 O\n0.435505 0.841964 0.900975 O\n0.935505 0.658036 0.099025 O\n0.564495 0.158036 0.400975 O\n0.951349 0.178071 0.336763 O\n0.548651 0.678071 0.163237 O\n0.048651 0.821929 0.836763 O\n0.451349 0.321929 0.663237 O\n0.048651 0.821929 0.663237 O\n0.451349 0.321929 0.836763 O\n0.951349 0.178071 0.163237 O\n0.548651 0.678071 0.336763 O\n0.284746 0.896135 0.288284 O\n0.215254 0.396135 0.211716 O\n0.715254 0.103865 0.788284 O\n0.784746 0.603865 0.711716 O\n0.715254 0.103865 0.711716 O\n0.784746 0.603865 0.788284 O\n0.284746 0.896135 0.211716 O\n0.215254 0.396135 0.288284 O\n0.361123 0.316755 0.378757 O\n0.138877 0.816755 0.121243 O\n0.638877 0.683245 0.878757 O\n0.861123 0.183245 0.621243 O\n0.638877 0.683245 0.621243 O\n0.861123 0.183245 0.878757 O\n0.361123 0.316755 0.121243 O\n0.138877 0.816755 0.378757 O\n0.184883 0.583758 0.365215 O\n0.315117 0.083758 0.134785 O\n0.815117 0.416242 0.865215 O\n0.684883 0.916242 0.634785 O\n0.815117 0.416242 0.634785 O\n0.684883 0.916242 0.865215 O\n0.184883 0.583758 0.134785 O\n0.315117 0.083758 0.365215 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O-Rb",
"density": 2.7826927800636163,
"density_atomic": 0.06845624655263714,
"volume": 1928.2389357778038,
"volume_molar": 8.797065371338284,
"formula_full": "Rb12 Ni8 N28 O84",
"formula_reduced": "Rb3Ni2(NO3)7",
"formula_anonymous": "A2B3C7D21",
"energy": -859.7861503500001,
"energy_per_atom": -6.513531442045455,
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"energy_uncorrected": -781.75015035,
"band_gap": 2.9288,
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"updated_at": "2021-11-28T01:34:39.001000Z",
"spacegroup": 62
},
{
"id": "mp-1019726",
"created_at": "2022-09-04T14:39:19.213226Z",
"structure_string": "Eu8 Mg24 Si8 N32\n1.0\n-5.807743 5.807743 6.795088\n5.807743 -5.807743 6.795088\n5.807743 5.807743 -6.795088\nEu Mg Si N\n8 24 8 32\ndirect\n0.230982 0.200647 0.507731 Eu\n0.692916 0.723251 0.492269 Eu\n0.950647 0.942916 0.469665 Eu\n0.473251 0.480982 0.530335 Eu\n0.519018 0.049353 0.992269 Eu\n0.057084 0.526749 0.007731 Eu\n0.799353 0.307084 0.030335 Eu\n0.276749 0.769018 0.969665 Eu\n0.942496 0.804828 0.138497 Mg\n0.666331 0.803999 0.861503 Mg\n0.554828 0.916331 0.362332 Mg\n0.553999 0.192496 0.637668 Mg\n0.807504 0.445172 0.361503 Mg\n0.083669 0.446001 0.638497 Mg\n0.195172 0.333669 0.137668 Mg\n0.196001 0.057504 0.862332 Mg\n0.915082 0.095196 0.140470 Mg\n0.954725 0.774612 0.859530 Mg\n0.845196 0.204725 0.680114 Mg\n0.524612 0.165082 0.319886 Mg\n0.834918 0.154804 0.359530 Mg\n0.795275 0.475388 0.640470 Mg\n0.904804 0.045275 0.819886 Mg\n0.225388 0.084918 0.180114 Mg\n0.463982 0.281876 0.873015 Mg\n0.408861 0.590967 0.126985 Mg\n0.031876 0.658861 0.317893 Mg\n0.340967 0.713982 0.682107 Mg\n0.286018 0.968124 0.626985 Mg\n0.341139 0.659033 0.373015 Mg\n0.718124 0.591139 0.182107 Mg\n0.409033 0.536018 0.817893 Mg\n0.141435 0.282967 0.784755 Si\n0.498212 0.356680 0.215245 Si\n0.032967 0.748212 0.641532 Si\n0.106680 0.391435 0.358468 Si\n0.608565 0.967033 0.715245 Si\n0.251788 0.893320 0.284755 Si\n0.717033 0.501788 0.858468 Si\n0.643320 0.858565 0.141532 Si\n0.230240 0.160610 0.740113 N\n0.420497 0.490127 0.259887 N\n0.910610 0.670497 0.430370 N\n0.240127 0.480240 0.569630 N\n0.519760 0.089390 0.759887 N\n0.329503 0.759873 0.240113 N\n0.839390 0.579503 0.069630 N\n0.509873 0.769760 0.930370 N\n0.387463 0.083531 0.390588 N\n0.692943 0.996875 0.609412 N\n0.833531 0.942943 0.196068 N\n0.746875 0.637463 0.803932 N\n0.362537 0.166469 0.109412 N\n0.057057 0.253125 0.890588 N\n0.916469 0.307057 0.303932 N\n0.003125 0.612537 0.696068 N\n0.985227 0.227672 0.592478 N\n0.635194 0.392749 0.407522 N\n0.977672 0.885194 0.742445 N\n0.142749 0.235227 0.257555 N\n0.764773 0.022328 0.907522 N\n0.114806 0.857251 0.092478 N\n0.772328 0.364806 0.757555 N\n0.607251 0.014773 0.242445 N\n0.148801 0.878638 0.378552 N\n0.500086 0.770249 0.621448 N\n0.628638 0.750086 0.229837 N\n0.520249 0.398801 0.770163 N\n0.601199 0.371362 0.121448 N\n0.249914 0.479751 0.878552 N\n0.121362 0.499914 0.270163 N\n0.229751 0.851199 0.729837 N\n",
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"elements": [
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],
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"density_atomic": 0.07853488996474152,
"volume": 916.7899774523734,
"volume_molar": 7.6681087382991935,
"formula_full": "Eu8 Mg24 Si8 N32",
"formula_reduced": "EuMg3SiN4",
"formula_anonymous": "ABC3D4",
"energy": -513.04463421,
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"updated_at": "2021-11-28T01:34:42.082000Z",
"spacegroup": 88
},
{
"id": "mp-1211930",
"created_at": "2022-09-04T14:39:19.219208Z",
"structure_string": "K4 Ho4 S8 O40\n1.0\n8.235194 0.000000 0.000000\n0.000000 10.051028 0.000000\n0.000000 1.623624 10.805815\nK Ho S O\n4 4 8 40\ndirect\n0.267940 0.910350 0.136285 K\n0.732060 0.089650 0.863715 K\n0.767940 0.589650 0.863715 K\n0.232060 0.410350 0.136285 K\n0.762112 0.967520 0.316620 Ho\n0.237888 0.032480 0.683380 Ho\n0.262112 0.532480 0.683380 Ho\n0.737888 0.467520 0.316620 Ho\n0.646643 0.689835 0.533310 S\n0.353357 0.310165 0.466690 S\n0.146643 0.810165 0.466690 S\n0.853357 0.189835 0.533310 S\n0.773082 0.792555 0.113887 S\n0.226918 0.207445 0.886113 S\n0.273082 0.707445 0.886113 S\n0.726918 0.292555 0.113887 S\n0.622762 0.852832 0.161277 O\n0.377238 0.147168 0.838723 O\n0.122762 0.647168 0.838723 O\n0.877238 0.352832 0.161277 O\n0.911458 0.850941 0.179307 O\n0.088542 0.149059 0.820693 O\n0.411458 0.649059 0.820693 O\n0.588542 0.350941 0.179307 O\n0.983142 0.876138 0.433947 O\n0.016858 0.123862 0.566053 O\n0.483142 0.623862 0.566053 O\n0.516858 0.376138 0.433947 O\n0.612094 0.809628 0.439201 O\n0.387906 0.190372 0.560799 O\n0.112094 0.690372 0.560799 O\n0.887906 0.309628 0.439201 O\n0.286960 0.679069 0.020524 O\n0.713040 0.320931 0.979476 O\n0.786960 0.820931 0.979476 O\n0.213040 0.179069 0.020524 O\n0.475386 0.555693 0.287708 O\n0.524614 0.444307 0.712292 O\n0.975386 0.944307 0.712292 O\n0.024614 0.055693 0.287708 O\n0.725220 0.726136 0.642363 O\n0.274780 0.273864 0.357637 O\n0.225220 0.773864 0.357637 O\n0.774780 0.226136 0.642363 O\n0.746849 0.594042 0.472788 O\n0.253151 0.405958 0.527212 O\n0.246849 0.905958 0.527212 O\n0.753151 0.094042 0.472788 O\n0.773332 0.642097 0.154274 O\n0.226668 0.357903 0.845726 O\n0.273332 0.857903 0.845726 O\n0.726668 0.142097 0.154274 O\n0.516433 0.970272 0.699418 O\n0.483567 0.029728 0.300582 O\n0.016433 0.529728 0.300582 O\n0.983567 0.470272 0.699418 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Ho-K-O-S",
"density": 3.1795513952593586,
"density_atomic": 0.06261035723086925,
"volume": 894.4207073201286,
"volume_molar": 9.618441782393887,
"formula_full": "K4 Ho4 S8 O40",
"formula_reduced": "KHo(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -359.62719103,
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"updated_at": "2021-11-28T01:34:27.743000Z",
"spacegroup": 14
},
{
"id": "mp-1111802",
"created_at": "2022-09-04T14:39:19.229613Z",
"structure_string": "Rb2 Ga1 Ag1 I6\n1.0\n0.000000 5.863672 5.863672\n5.863672 0.000000 5.863672\n5.863672 5.863672 0.000000\nRb Ga Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.756225 0.243775 0.243775 I\n0.243775 0.243775 0.756225 I\n0.243775 0.756225 0.756225 I\n0.243775 0.756225 0.243775 I\n0.756225 0.243775 0.756225 I\n0.756225 0.756225 0.243775 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Ag-Ga-I-Rb",
"density": 4.571039003572887,
"density_atomic": 0.02480053203347268,
"volume": 403.217156249037,
"volume_molar": 24.28230471778614,
"formula_full": "Rb2 Ga1 Ag1 I6",
"formula_reduced": "Rb2GaAgI6",
"formula_anonymous": "ABC2D6",
"energy": -26.89693397,
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"updated_at": "2021-11-28T01:34:30.317000Z",
"spacegroup": 225
},
{
"id": "mp-1210907",
"created_at": "2022-09-04T14:39:19.161114Z",
"structure_string": "Mg6 Cu4 P6 O24\n1.0\n0.062769 0.000000 -6.478762\n-5.270521 -6.326512 2.679245\n-5.270521 6.326512 2.679245\nMg Cu P O\n6 4 6 24\ndirect\n0.750000 0.229611 0.770389 Mg\n0.250000 0.770389 0.229611 Mg\n0.630464 0.558015 0.873408 Mg\n0.369536 0.441985 0.126592 Mg\n0.869536 0.126592 0.441985 Mg\n0.130464 0.873408 0.558015 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.750000 0.502630 0.497370 Cu\n0.250000 0.497370 0.502630 Cu\n0.750000 0.800451 0.199549 P\n0.250000 0.199549 0.800451 P\n0.872990 0.381912 0.163108 P\n0.127010 0.618088 0.836892 P\n0.627010 0.836892 0.618088 P\n0.372990 0.163108 0.381912 P\n0.774189 0.780903 0.024921 O\n0.225811 0.219097 0.975079 O\n0.725811 0.975079 0.219097 O\n0.274189 0.024921 0.780903 O\n0.683899 0.457181 0.111554 O\n0.316101 0.542819 0.888446 O\n0.816101 0.888446 0.542819 O\n0.183899 0.111554 0.457181 O\n0.799150 0.219338 0.035940 O\n0.200850 0.780662 0.964060 O\n0.700850 0.964060 0.780662 O\n0.299150 0.035940 0.219338 O\n0.891848 0.492640 0.831889 O\n0.108152 0.507360 0.168111 O\n0.608152 0.168111 0.507360 O\n0.391848 0.831889 0.492640 O\n0.576130 0.652242 0.650845 O\n0.423870 0.347758 0.349155 O\n0.923870 0.349155 0.347758 O\n0.076130 0.650845 0.652242 O\n0.529982 0.684783 0.222029 O\n0.470018 0.315217 0.777971 O\n0.970018 0.777971 0.315217 O\n0.029982 0.222029 0.684783 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cu-Mg-O-P",
"density": 3.7458852538250635,
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