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{
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"results": [
{
"id": "mp-1234105",
"created_at": "2022-09-04T14:41:45.177334Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.081003 5.331707 6.550940\n3.100755 5.205197 -6.439138\n-6.250970 -0.082029 -6.522890\nMg Ag Pb O\n1 14 6 18\ndirect\n0.388847 0.619649 0.380639 Mg\n0.827721 0.178520 0.648369 Ag\n0.161157 0.320348 0.830146 Ag\n0.685204 0.851031 0.828528 Ag\n0.489727 0.987559 0.506962 Ag\n0.088627 0.911419 0.941231 Ag\n0.217182 0.775657 0.749147 Ag\n0.403013 0.607159 0.701449 Ag\n0.616697 0.393709 0.411520 Ag\n0.748260 0.237140 0.242515 Ag\n0.911938 0.077438 0.058735 Ag\n0.020771 0.514304 0.504660 Ag\n0.836331 0.663912 0.164016 Ag\n0.154818 0.845755 0.317899 Ag\n0.507330 0.446605 0.051478 Ag\n0.495731 0.178377 0.815746 Pb\n0.829696 0.506260 0.821773 Pb\n0.166079 0.174407 0.488858 Pb\n0.828353 0.836129 0.493116 Pb\n0.149395 0.475407 0.143743 Pb\n0.512227 0.869079 0.129113 Pb\n0.766622 0.232772 0.835096 O\n0.564761 0.442654 0.823474 O\n0.894189 0.114286 0.471846 O\n0.223292 0.138617 0.762930 O\n0.866033 0.781844 0.767433 O\n0.480772 0.907630 0.861275 O\n0.104107 0.516238 0.882627 O\n0.435030 0.190079 0.551559 O\n0.823134 0.564627 0.556163 O\n0.522663 0.138244 0.072871 O\n0.204427 0.448855 0.445443 O\n0.892179 0.480949 0.091544 O\n0.557257 0.793167 0.465734 O\n0.118451 0.215222 0.225940 O\n0.783368 0.852808 0.228559 O\n0.424566 0.526057 0.217399 O\n0.099016 0.904781 0.507317 O\n0.239025 0.743313 0.179134 O\n",
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"volume_molar": 9.88504881889848,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
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"spacegroup": 1
},
{
"id": "mp-771004",
"created_at": "2022-09-04T14:41:45.382139Z",
"structure_string": "Li6 Fe3 Sb3 O16\n1.0\n5.954510 0.000000 0.000000\n-2.944659 5.252525 0.000000\n-0.040985 -0.107771 9.991917\nLi Fe Sb O\n6 3 3 16\ndirect\n0.663670 0.333298 0.515438 Li\n0.672275 0.330726 0.866212 Li\n0.977611 0.012918 0.996284 Li\n0.982086 0.010700 0.504779 Li\n0.338655 0.666006 0.994067 Li\n0.336503 0.672097 0.394004 Li\n0.834059 0.166530 0.217177 Fe\n0.665819 0.830123 0.713859 Fe\n0.172300 0.335272 0.716879 Fe\n0.834033 0.662156 0.215934 Sb\n0.338124 0.166418 0.215913 Sb\n0.170363 0.828745 0.714142 Sb\n0.841349 0.695459 0.605101 O\n0.512769 0.487985 0.329020 O\n0.672847 0.326367 0.104591 O\n0.996834 0.005204 0.321738 O\n0.976876 0.968357 0.820347 O\n0.302088 0.162009 0.611807 O\n0.974760 0.477434 0.320863 O\n0.526098 0.030142 0.321886 O\n0.154598 0.845035 0.101709 O\n0.843368 0.148693 0.625901 O\n0.492937 0.964022 0.824561 O\n0.038243 0.504285 0.820188 O\n0.357919 0.694126 0.599060 O\n0.690957 0.851901 0.114337 O\n0.488244 0.520383 0.809546 O\n0.144916 0.303909 0.112495 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.412658762624627,
"density_atomic": 0.08959732763405227,
"volume": 312.5093207507491,
"volume_molar": 6.721339708475001,
"formula_full": "Li6 Fe3 Sb3 O16",
"formula_reduced": "Li6Fe3Sb3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -180.69562828,
"energy_per_atom": -6.453415295714286,
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"energy_uncorrected": -162.93562828,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.397000Z",
"spacegroup": 1
},
{
"id": "mp-1218250",
"created_at": "2022-09-04T14:41:45.461582Z",
"structure_string": "Sr2 Li2 Pr2 Te2 O12\n1.0\n0.000000 -5.796187 0.000000\n-5.652790 0.000000 0.020453\n0.001266 0.000000 -7.983231\nSr Li Pr Te O\n2 2 2 2 12\ndirect\n0.961796 0.006069 0.752216 Sr\n0.538204 0.506069 0.252216 Sr\n0.510287 0.998238 0.500220 Li\n0.989713 0.498238 0.000220 Li\n0.056309 0.989197 0.253981 Pr\n0.443691 0.489197 0.753981 Pr\n0.994951 0.500150 0.499504 Te\n0.505049 0.000150 0.999504 Te\n0.811058 0.782512 0.456085 O\n0.688942 0.282512 0.956085 O\n0.197039 0.227160 0.533364 O\n0.302961 0.727160 0.033364 O\n0.266108 0.700181 0.458642 O\n0.233892 0.200181 0.958642 O\n0.714438 0.319956 0.544717 O\n0.785562 0.819956 0.044717 O\n0.520317 0.911174 0.762455 O\n0.979683 0.411174 0.262454 O\n0.473453 0.065364 0.238816 O\n0.026547 0.565364 0.738816 O\n",
"nsites": 20,
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"elements": [
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"Li",
"Pr",
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],
"chemical_system": "Li-O-Pr-Sr-Te",
"density": 5.828672256855049,
"density_atomic": 0.07646211530766318,
"volume": 261.56744316483173,
"volume_molar": 7.8759798048595835,
"formula_full": "Sr2 Li2 Pr2 Te2 O12",
"formula_reduced": "SrLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -136.74887073,
"energy_per_atom": -6.8374435364999995,
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"updated_at": "2021-11-28T01:35:27.105000Z",
"spacegroup": 7
},
{
"id": "mp-1184539",
"created_at": "2022-09-04T14:41:45.683401Z",
"structure_string": "Eu2 Th6\n1.0\n3.588282 -6.215087 0.000000\n3.588282 6.215087 0.000000\n0.000000 0.000000 5.939230\nEu Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.165945 0.331890 0.250000 Th\n0.668110 0.834055 0.250000 Th\n0.165945 0.834055 0.250000 Th\n0.834055 0.668110 0.750000 Th\n0.331890 0.165945 0.750000 Th\n0.834055 0.165945 0.750000 Th\n",
"nsites": 8,
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"elements": [
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"Th"
],
"chemical_system": "Eu-Th",
"density": 10.632149243193679,
"density_atomic": 0.030199243822529014,
"volume": 264.9072952625357,
"volume_molar": 19.94136275527339,
"formula_full": "Eu2 Th6",
"formula_reduced": "EuTh3",
"formula_anonymous": "AB3",
"energy": -63.58813954,
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"updated_at": "2021-11-28T01:35:26.091000Z",
"spacegroup": 194
},
{
"id": "mp-1199764",
"created_at": "2022-09-04T14:41:45.687487Z",
"structure_string": "Cs4 Nd2 N10 O34\n1.0\n4.686147 5.959186 0.000000\n-4.686147 5.959186 0.000000\n0.000000 4.448294 16.734531\nCs Nd N O\n4 2 10 34\ndirect\n0.735060 0.660237 0.579736 Cs\n0.339763 0.264940 0.920264 Cs\n0.264940 0.339763 0.420264 Cs\n0.660237 0.735060 0.079736 Cs\n0.060044 0.939956 0.750000 Nd\n0.939956 0.060044 0.250000 Nd\n0.381614 0.618386 0.750000 N\n0.618386 0.381614 0.250000 N\n0.712222 0.735089 0.846718 N\n0.264911 0.287778 0.653282 N\n0.287778 0.264911 0.153282 N\n0.735089 0.712222 0.346718 N\n0.159619 0.836858 0.939842 N\n0.163142 0.840381 0.560158 N\n0.840381 0.163142 0.060158 N\n0.836858 0.159619 0.439842 N\n0.513767 0.486233 0.750000 O\n0.486233 0.513767 0.250000 O\n0.217544 0.598033 0.781831 O\n0.401967 0.782456 0.718169 O\n0.782456 0.401967 0.218169 O\n0.598033 0.217544 0.281831 O\n0.625494 0.624550 0.888029 O\n0.375450 0.374506 0.611971 O\n0.374506 0.375450 0.111971 O\n0.624550 0.625494 0.388029 O\n0.830609 0.720075 0.786406 O\n0.279925 0.169391 0.713594 O\n0.169391 0.279925 0.213594 O\n0.720075 0.830609 0.286406 O\n0.672671 0.912682 0.875308 O\n0.087318 0.327329 0.624692 O\n0.327329 0.087318 0.124692 O\n0.912682 0.672671 0.375308 O\n0.068229 0.713952 0.947776 O\n0.286048 0.931771 0.552224 O\n0.931771 0.286048 0.052224 O\n0.713952 0.068229 0.447776 O\n0.230991 0.860756 0.994903 O\n0.139244 0.769009 0.505097 O\n0.769009 0.139244 0.005097 O\n0.860756 0.230991 0.494903 O\n0.181991 0.945099 0.871064 O\n0.054901 0.818009 0.628936 O\n0.818009 0.054901 0.128936 O\n0.945099 0.181991 0.371064 O\n0.772329 0.034493 0.826015 O\n0.965507 0.227671 0.673985 O\n0.227671 0.965507 0.173985 O\n0.034493 0.772329 0.326015 O\n",
"nsites": 50,
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"elements": [
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"Nd",
"N",
"O"
],
"chemical_system": "Cs-N-Nd-O",
"density": 2.6723574658345557,
"density_atomic": 0.05349628383579928,
"volume": 934.6443605965094,
"volume_molar": 11.257119800104755,
"formula_full": "Cs4 Nd2 N10 O34",
"formula_reduced": "Cs2NdN5O17",
"formula_anonymous": "AB2C5D17",
"energy": -311.59447249,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.315000Z",
"spacegroup": 15
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{
"id": "mp-1403285",
"created_at": "2022-09-04T14:41:45.691078Z",
"structure_string": "In2 Cu1 Te3 Br1\n1.0\n6.206398 0.000000 0.000000\n-0.075865 6.224705 0.000000\n-2.948539 -3.142894 6.208325\nIn Cu Te Br\n2 1 3 1\ndirect\n0.984102 0.986759 0.010708 In\n0.248183 0.254653 0.478793 In\n0.521282 0.515158 0.012205 Cu\n0.413911 0.648360 0.252325 Te\n0.825644 0.120382 0.258299 Te\n0.620148 0.849922 0.729504 Te\n0.136729 0.374765 0.758166 Br\n",
"nsites": 7,
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"Te",
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],
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"volume": 239.8461990052741,
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"formula_full": "In2 Cu1 Te3 Br1",
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"formula_anonymous": "ABC2D3",
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{
"id": "mp-721815",
"created_at": "2022-09-04T14:41:45.817040Z",
"structure_string": "Hg2 S2 Br2\n1.0\n4.738145 0.000000 0.000000\n0.000000 6.773155 0.000000\n0.000000 2.778796 7.097353\nHg S Br\n2 2 2\ndirect\n0.750000 0.856333 0.250526 Hg\n0.250000 0.143667 0.749474 Hg\n0.750000 0.535278 0.514180 S\n0.250000 0.464722 0.485820 S\n0.750000 0.232176 0.024402 Br\n0.250000 0.767824 0.975598 Br\n",
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"formula_full": "Hg2 S2 Br2",
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{
"id": "mp-8126",
"created_at": "2022-09-04T14:41:56.861534Z",
"structure_string": "Y2 Cu2 Si2\n1.0\n2.073710 -3.591771 0.000000\n2.073710 3.591771 0.000000\n0.000000 0.000000 7.515926\nY Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
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"volume": 111.96161458510996,
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"formula_full": "Y2 Cu2 Si2",
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"energy": -35.924070529999995,
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{
"id": "mp-1184508",
"created_at": "2022-09-04T14:41:45.187239Z",
"structure_string": "Gd1 Sn1 Pd2\n1.0\n0.000000 3.421559 3.421559\n3.421559 0.000000 3.421559\n3.421559 3.421559 0.000000\nGd Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"spacegroup": 225
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{
"id": "mp-1095950",
"created_at": "2022-09-04T14:41:45.193384Z",
"structure_string": "Ta1 Nb2 Mo1\n1.0\n-4.699714 5.545365 7.917411\n4.699714 -5.545365 7.917411\n4.699714 5.545365 -7.917411\nTa Nb Mo\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.246892 0.246892 Nb\n0.000000 0.753108 0.753108 Nb\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-1214844",
"created_at": "2022-09-04T14:41:45.202074Z",
"structure_string": "Au6 Br16 N6\n1.0\n4.083561 6.494466 0.000000\n-4.083561 6.494466 0.000000\n0.000000 2.990379 19.652761\nAu Br N\n6 16 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.610137 0.619930 0.191946 Au\n0.389863 0.380070 0.808054 Au\n0.380070 0.389863 0.308054 Au\n0.619930 0.610137 0.691946 Au\n0.337755 0.751191 0.125760 Br\n0.662245 0.248809 0.874240 Br\n0.248809 0.662245 0.374240 Br\n0.751191 0.337755 0.625760 Br\n0.495791 0.107420 0.247058 Br\n0.504209 0.892580 0.752942 Br\n0.892580 0.504209 0.252942 Br\n0.107420 0.495791 0.747058 Br\n0.794354 0.852956 0.063175 Br\n0.205646 0.147044 0.936825 Br\n0.147044 0.205646 0.436825 Br\n0.852956 0.794354 0.563175 Br\n0.716961 0.158720 0.430901 Br\n0.283039 0.841280 0.569099 Br\n0.841280 0.283039 0.069099 Br\n0.158720 0.716961 0.930901 Br\n0.675837 0.688370 0.414386 N\n0.324163 0.311630 0.585614 N\n0.311630 0.324163 0.085614 N\n0.688370 0.675837 0.914386 N\n0.985780 0.014220 0.250000 N\n0.014220 0.985780 0.750000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Au",
"Br",
"N"
],
"chemical_system": "Au-Br-N",
"density": 4.053050070880393,
"density_atomic": 0.026860987086304893,
"volume": 1042.4039857521034,
"volume_molar": 22.41965546780072,
"formula_full": "Au6 Br16 N6",
"formula_reduced": "Au3Br8N3",
"formula_anonymous": "A3B3C8",
"energy": -74.22891935,
"energy_per_atom": -2.6510328339285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.51891935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9058349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.786000Z",
"spacegroup": 15
},
{
"id": "mp-1190579",
"created_at": "2022-09-04T14:41:45.202864Z",
"structure_string": "Cs4 Cu4 Sb4 S10\n1.0\n7.515281 0.000000 0.000000\n-1.766440 8.566071 0.000000\n-0.260480 -0.284578 9.996327\nCs Cu Sb S\n4 4 4 10\ndirect\n0.272657 0.564288 0.612777 Cs\n0.727343 0.435712 0.387223 Cs\n0.731509 0.306465 0.905174 Cs\n0.268491 0.693535 0.094826 Cs\n0.601571 0.995178 0.611806 Cu\n0.398429 0.004822 0.388194 Cu\n0.886317 0.861621 0.577817 Cu\n0.113683 0.138379 0.422183 Cu\n0.813306 0.924694 0.259435 Sb\n0.186694 0.075306 0.740565 Sb\n0.801849 0.856222 0.880136 Sb\n0.198151 0.143778 0.119864 Sb\n0.077971 0.856577 0.387343 S\n0.922029 0.143423 0.612657 S\n0.584442 0.815768 0.425793 S\n0.415558 0.184232 0.574207 S\n0.859856 0.660141 0.721104 S\n0.140144 0.339859 0.278896 S\n0.498647 0.885137 0.812505 S\n0.501353 0.114863 0.187495 S\n0.748482 0.692923 0.092027 S\n0.251518 0.307077 0.907973 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Sb",
"S"
],
"chemical_system": "Cs-Cu-S-Sb",
"density": 4.111806558295951,
"density_atomic": 0.03418655454083819,
"volume": 643.5278516798027,
"volume_molar": 17.615524117255337,
"formula_full": "Cs4 Cu4 Sb4 S10",
"formula_reduced": "Cs2Cu2Sb2S5",
"formula_anonymous": "A2B2C2D5",
"energy": -95.58326067,
"energy_per_atom": -4.3446936668181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.55326067,
"band_gap": 1.1042999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.818000Z",
"spacegroup": 2
}
]
}