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{
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"results": [
{
"id": "mp-1176074",
"created_at": "2022-09-04T14:47:57.225260Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.011930 0.000000 0.000000\n0.540047 9.884180 0.000000\n1.266027 2.886557 9.744702\nLi Mn Co O\n9 2 5 16\ndirect\n0.935169 0.682438 0.124718 Li\n0.441029 0.191031 0.128810 Li\n0.316054 0.559519 0.372624 Li\n0.817964 0.062085 0.373418 Li\n0.681748 0.438385 0.626683 Li\n0.182958 0.938485 0.627327 Li\n0.064860 0.317473 0.875670 Li\n0.559645 0.809029 0.871304 Li\n0.499509 0.499216 0.000736 Li\n0.000876 0.000123 0.999699 Mn\n0.748333 0.749920 0.501849 Mn\n0.375375 0.873478 0.250091 Co\n0.878319 0.381525 0.241094 Co\n0.256147 0.248744 0.498427 Co\n0.110395 0.618523 0.761314 Co\n0.633902 0.127312 0.747326 Co\n0.436148 0.848547 0.067990 O\n0.953535 0.342533 0.083656 O\n0.813839 0.727699 0.316478 O\n0.308078 0.227510 0.317873 O\n0.184155 0.599646 0.574921 O\n0.736291 0.102721 0.567837 O\n0.568721 0.480633 0.808957 O\n0.069132 0.981026 0.813423 O\n0.422423 0.518724 0.191505 O\n0.935511 0.020148 0.185363 O\n0.773835 0.397664 0.425937 O\n0.312453 0.901385 0.431095 O\n0.195376 0.273574 0.680600 O\n0.679078 0.771659 0.684951 O\n0.562739 0.152863 0.930198 O\n0.046404 0.656380 0.918128 O\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-831263",
"created_at": "2022-09-04T14:47:57.238512Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n5.100927 0.000000 0.000000\n0.000000 8.440509 0.000000\n0.000000 0.000000 18.695938\nLi Mn P O\n8 8 8 32\ndirect\n0.455689 0.148257 0.761855 Li\n0.600720 0.071845 0.549852 Li\n0.100720 0.428155 0.049852 Li\n0.955689 0.351743 0.261855 Li\n0.455689 0.648257 0.738145 Li\n0.600720 0.571845 0.950148 Li\n0.100720 0.928155 0.450148 Li\n0.955689 0.851743 0.238145 Li\n0.964230 0.012387 0.931995 Mn\n0.463016 0.145503 0.339631 Mn\n0.963016 0.354497 0.839631 Mn\n0.464230 0.487613 0.431995 Mn\n0.964230 0.512387 0.568005 Mn\n0.463016 0.645503 0.160369 Mn\n0.963016 0.854497 0.660369 Mn\n0.464230 0.987613 0.068005 Mn\n0.930977 0.201806 0.681468 P\n0.438660 0.239776 0.930416 P\n0.938660 0.260224 0.430416 P\n0.430977 0.298194 0.181468 P\n0.930977 0.701806 0.818532 P\n0.438660 0.739776 0.569584 P\n0.938660 0.760224 0.069584 P\n0.430977 0.798194 0.318532 P\n0.778812 0.065521 0.641662 O\n0.334485 0.088200 0.970784 O\n0.853775 0.107975 0.468750 O\n0.376145 0.140014 0.143359 O\n0.220782 0.155039 0.685215 O\n0.744784 0.227237 0.926169 O\n0.812171 0.215195 0.758658 O\n0.816922 0.269516 0.354123 O\n0.316922 0.230484 0.854123 O\n0.312171 0.284805 0.258658 O\n0.244784 0.272763 0.426169 O\n0.720782 0.344961 0.185215 O\n0.876145 0.359986 0.643359 O\n0.353775 0.392025 0.968750 O\n0.834485 0.411800 0.470784 O\n0.278812 0.434479 0.141662 O\n0.778812 0.565521 0.858338 O\n0.334485 0.588200 0.529216 O\n0.853775 0.607975 0.031250 O\n0.376145 0.640014 0.356641 O\n0.220782 0.655039 0.814785 O\n0.744784 0.727237 0.573831 O\n0.812171 0.715195 0.741342 O\n0.816922 0.769516 0.145877 O\n0.316922 0.730484 0.645877 O\n0.312171 0.784805 0.241342 O\n0.244784 0.772763 0.073831 O\n0.720782 0.844961 0.314785 O\n0.876145 0.859986 0.856641 O\n0.353775 0.892025 0.531250 O\n0.834485 0.911800 0.029216 O\n0.278812 0.934479 0.358338 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.588568903106427,
"density_atomic": 0.069570163211607,
"volume": 804.9427716544013,
"volume_molar": 8.656211919013113,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -433.3028606200001,
"energy_per_atom": -7.737551082500002,
"energy_above_hull": null,
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"energy_uncorrected": -397.97486062,
"band_gap": 3.1179,
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"updated_at": "2021-11-28T01:38:14.336000Z",
"spacegroup": 33
},
{
"id": "mp-567290",
"created_at": "2022-09-04T14:47:57.248016Z",
"structure_string": "La2 N2\n1.0\n2.066432 -3.579166 0.000000\n2.066432 3.579166 0.000000\n0.000000 0.000000 5.960067\nLa N\n2 2\ndirect\n0.333333 0.666667 0.998741 La\n0.666667 0.333333 0.498741 La\n0.333333 0.666667 0.411259 N\n0.666667 0.333333 0.911259 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"N"
],
"chemical_system": "La-N",
"density": 5.76019316242597,
"density_atomic": 0.045370743271652476,
"volume": 88.16254069390989,
"volume_molar": 13.273180745448835,
"formula_full": "La2 N2",
"formula_reduced": "LaN",
"formula_anonymous": "AB",
"energy": -32.55008387,
"energy_per_atom": -8.1375209675,
"energy_above_hull": null,
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"energy_uncorrected": -31.82808387,
"band_gap": 1.1169000000000002,
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"is_magnetic": false,
"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.569000Z",
"spacegroup": 186
},
{
"id": "mp-1246315",
"created_at": "2022-09-04T14:47:57.253198Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n6.940602 -0.030121 -0.015984\n-0.060108 13.287594 -0.028109\n-0.013614 -0.011501 5.999615\nNb Cr Ag S\n2 6 4 16\ndirect\n0.019409 0.251610 0.993113 Nb\n0.230329 0.750517 0.499407 Nb\n0.003164 0.750572 0.001101 Cr\n0.492992 0.251275 0.005067 Cr\n0.499057 0.748527 0.000248 Cr\n0.248447 0.249103 0.504409 Cr\n0.758073 0.750466 0.502297 Cr\n0.750364 0.249050 0.505657 Cr\n0.981450 0.997895 0.343052 Ag\n0.517128 0.502395 0.632688 Ag\n0.988381 0.496939 0.022872 Ag\n0.510650 0.000644 0.954099 Ag\n0.257869 0.360207 0.824595 S\n0.746660 0.650621 0.833626 S\n0.741373 0.149380 0.167801 S\n0.248969 0.857363 0.160416 S\n0.249332 0.142000 0.178504 S\n0.756997 0.849339 0.168693 S\n0.738325 0.352853 0.836659 S\n0.248028 0.643241 0.839763 S\n0.001055 0.143044 0.659366 S\n0.998038 0.858196 0.677373 S\n0.500333 0.346286 0.344278 S\n0.508535 0.651107 0.337974 S\n0.002172 0.352654 0.341332 S\n0.994683 0.641977 0.325183 S\n0.498111 0.153447 0.672793 S\n0.510076 0.849293 0.667632 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.3286358575294495,
"density_atomic": 0.05060620060163775,
"volume": 553.2918825582383,
"volume_molar": 11.900005707611072,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -179.7272503,
"energy_per_atom": -6.418830367857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:22.619000Z",
"spacegroup": 1
},
{
"id": "mp-1112176",
"created_at": "2022-09-04T14:47:57.255519Z",
"structure_string": "Cs2 Tl2 Cl6\n1.0\n0.000000 5.672805 5.672805\n5.672805 0.000000 5.672805\n5.672805 5.672805 0.000000\nCs Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.767264 0.232736 0.232736 Cl\n0.232736 0.232736 0.767264 Cl\n0.232736 0.767264 0.767264 Cl\n0.232736 0.767264 0.232736 Cl\n0.767264 0.232736 0.767264 Cl\n0.767264 0.767264 0.232736 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Tl",
"density": 4.035467157429328,
"density_atomic": 0.02738901657758496,
"volume": 365.1098597013502,
"volume_molar": 21.98742967985383,
"formula_full": "Cs2 Tl2 Cl6",
"formula_reduced": "CsTlCl3",
"formula_anonymous": "ABC3",
"energy": -34.43385905,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:21.076000Z",
"spacegroup": 225
},
{
"id": "mp-1113181",
"created_at": "2022-09-04T14:48:20.083527Z",
"structure_string": "Cs2 Sc1 Cu1 Cl6\n1.0\n0.000000 5.151232 5.151232\n5.151232 0.000000 5.151232\n5.151232 5.151232 0.000000\nCs Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.754447 0.245553 0.245553 Cl\n0.245553 0.245553 0.754447 Cl\n0.245553 0.754447 0.754447 Cl\n0.245553 0.754447 0.245553 Cl\n0.754447 0.245553 0.754447 Cl\n0.754447 0.754447 0.245553 Cl\n",
"nsites": 10,
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"elements": [
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"Sc",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-Sc",
"density": 3.565715359045162,
"density_atomic": 0.036579408153251836,
"volume": 273.37785122450157,
"volume_molar": 16.463199007402867,
"formula_full": "Cs2 Sc1 Cu1 Cl6",
"formula_reduced": "Cs2ScCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.23671052,
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"updated_at": "2021-11-28T01:40:11.041000Z",
"spacegroup": 225
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{
"id": "mp-744816",
"created_at": "2022-09-04T14:48:17.144422Z",
"structure_string": "Rb2 Mg2 V10 H32 O44\n1.0\n-10.523995 0.000000 0.000000\n-0.941991 -10.841789 0.000000\n3.141725 4.607440 10.076360\nRb Mg V H O\n2 2 10 32 44\ndirect\n0.716201 0.328884 0.612530 Rb\n0.283799 0.671116 0.387470 Rb\n0.380165 0.254078 0.662656 Mg\n0.619835 0.745922 0.337344 Mg\n0.717843 0.991854 0.984487 V\n0.282157 0.008146 0.015513 V\n0.044317 0.082288 0.389320 V\n0.955683 0.917712 0.610680 V\n0.243713 0.789979 0.109454 V\n0.756287 0.210021 0.890546 V\n0.136385 0.275133 0.248039 V\n0.863615 0.724867 0.751961 V\n0.859399 0.255485 0.305078 V\n0.140601 0.744515 0.694922 V\n0.386604 0.059428 0.436020 H\n0.613396 0.940572 0.563980 H\n0.709048 0.686246 0.130291 H\n0.290952 0.313754 0.869709 H\n0.028686 0.312771 0.640064 H\n0.971314 0.687229 0.359936 H\n0.028085 0.528719 0.699061 H\n0.971915 0.471281 0.300939 H\n0.065774 0.401125 0.795841 H\n0.934226 0.598875 0.204159 H\n0.238823 0.520918 0.968080 H\n0.761177 0.479082 0.031920 H\n0.238776 0.432654 0.472542 H\n0.761224 0.567346 0.527458 H\n0.371582 0.186739 0.871274 H\n0.628418 0.813261 0.128726 H\n0.947649 0.109374 0.029213 H\n0.052351 0.890626 0.970787 H\n0.515304 0.520541 0.193792 H\n0.484696 0.479459 0.806208 H\n0.160756 0.431844 0.009159 H\n0.839244 0.568156 0.990841 H\n0.969452 0.323088 0.990167 H\n0.030548 0.676912 0.009833 H\n0.549714 0.957613 0.083034 H\n0.450286 0.042387 0.916966 H\n0.430634 0.189270 0.431060 H\n0.569366 0.810730 0.568940 H\n0.093392 0.352060 0.142966 H\n0.906608 0.647940 0.857034 H\n0.578092 0.461227 0.333517 H\n0.421908 0.538773 0.666483 H\n0.968274 0.936208 0.330367 O\n0.031726 0.063792 0.669633 O\n0.760075 0.134923 0.153426 O\n0.239925 0.865077 0.846574 O\n0.386674 0.943478 0.112236 O\n0.613326 0.056522 0.887764 O\n0.778602 0.838710 0.880359 O\n0.221398 0.161290 0.119641 O\n0.041301 0.133123 0.256917 O\n0.958699 0.866877 0.743083 O\n0.212221 0.053769 0.474391 O\n0.787779 0.946231 0.525609 O\n0.382736 0.093957 0.961689 O\n0.617264 0.906043 0.038311 O\n0.912923 0.209136 0.443728 O\n0.087077 0.790864 0.556272 O\n0.091388 0.709422 0.099439 O\n0.908612 0.290578 0.900561 O\n0.326875 0.838922 0.268924 O\n0.673125 0.161078 0.731076 O\n0.687060 0.342916 0.989425 O\n0.312940 0.657084 0.010575 O\n0.983249 0.375166 0.300440 O\n0.016751 0.624834 0.699560 O\n0.265994 0.365526 0.392975 O\n0.734006 0.634474 0.607025 O\n0.755837 0.404213 0.366433 O\n0.244163 0.595787 0.633567 O\n0.990736 0.602178 0.290443 O\n0.009264 0.397822 0.709557 O\n0.619631 0.383157 0.363056 O\n0.380369 0.616843 0.636944 O\n0.189949 0.430247 0.935046 O\n0.810051 0.569753 0.064954 O\n0.814879 0.801786 0.446290 O\n0.185121 0.198214 0.553710 O\n0.355249 0.249272 0.826194 O\n0.644751 0.750728 0.173806 O\n0.135646 0.914624 0.039621 O\n0.864354 0.085376 0.960379 O\n0.555007 0.858894 0.511154 O\n0.444993 0.141106 0.488846 O\n0.463883 0.426702 0.710244 O\n0.536117 0.573298 0.289756 O\n",
"nsites": 90,
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"elements": [
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"V",
"H",
"O"
],
"chemical_system": "H-Mg-O-Rb-V",
"density": 2.1162027497087044,
"density_atomic": 0.07828115957809909,
"volume": 1149.7019268117679,
"volume_molar": 7.692963150337427,
"formula_full": "Rb2 Mg2 V10 H32 O44",
"formula_reduced": "RbMgV5(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -563.70580215,
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"updated_at": "2021-11-28T01:38:50.918000Z",
"spacegroup": 2
},
{
"id": "mp-631405",
"created_at": "2022-09-04T14:48:20.731665Z",
"structure_string": "Zr1 Tc1 Cl1\n1.0\n0.000000 2.994616 2.994616\n2.994616 0.000000 2.994616\n2.994616 2.994616 0.000000\nZr Tc Cl\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Cl\n",
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"formula_full": "Zr1 Tc1 Cl1",
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{
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{
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"created_at": "2022-09-04T14:48:20.734583Z",
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{
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"structure_string": "Li3 Fe4 Cu1 O8\n1.0\n2.978914 5.189111 0.000000\n-2.978914 5.189111 0.000000\n0.000000 3.489465 4.923115\nLi Fe Cu O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.262512 0.262512 0.256399 O\n0.257670 0.758390 0.729086 O\n0.758390 0.257670 0.729086 O\n0.743071 0.743071 0.266550 O\n0.256929 0.256929 0.733450 O\n0.241610 0.742330 0.270914 O\n0.742330 0.241610 0.270914 O\n0.737488 0.737488 0.743601 O\n",
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{
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}