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{
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"results": [
{
"id": "mp-568612",
"created_at": "2022-09-04T14:45:06.676767Z",
"structure_string": "Sn4 Hg24 P16 Cl24\n1.0\n12.133920 0.000000 0.000000\n0.000000 12.133920 0.000000\n0.000000 0.000000 12.133920\nSn Hg P Cl\n4 24 16 24\ndirect\n0.724894 0.724894 0.724894 Sn\n0.775106 0.275106 0.224894 Sn\n0.224894 0.775106 0.275106 Sn\n0.275106 0.224894 0.775106 Sn\n0.971302 0.016403 0.761701 Hg\n0.974786 0.764514 0.461366 Hg\n0.528698 0.983597 0.261701 Hg\n0.483597 0.238299 0.471302 Hg\n0.738299 0.028698 0.516403 Hg\n0.261701 0.528698 0.983597 Hg\n0.983597 0.261701 0.528698 Hg\n0.028698 0.516403 0.738299 Hg\n0.025214 0.264514 0.038634 Hg\n0.525214 0.235486 0.961366 Hg\n0.516403 0.738299 0.028698 Hg\n0.238299 0.471302 0.483597 Hg\n0.264514 0.038634 0.025214 Hg\n0.016403 0.761701 0.971302 Hg\n0.538634 0.474786 0.735486 Hg\n0.474786 0.735486 0.538634 Hg\n0.038634 0.025214 0.264514 Hg\n0.761701 0.971302 0.016403 Hg\n0.735486 0.538634 0.474786 Hg\n0.461366 0.974786 0.764514 Hg\n0.235486 0.961366 0.525214 Hg\n0.471302 0.483597 0.238299 Hg\n0.764514 0.461366 0.974786 Hg\n0.961366 0.525214 0.235486 Hg\n0.436319 0.936319 0.563681 P\n0.564720 0.935280 0.064720 P\n0.959033 0.959033 0.959033 P\n0.540462 0.540462 0.540462 P\n0.936319 0.563681 0.436319 P\n0.435280 0.435280 0.435280 P\n0.459033 0.540967 0.040967 P\n0.040967 0.459033 0.540967 P\n0.563681 0.436319 0.936319 P\n0.935280 0.064720 0.564720 P\n0.063681 0.063681 0.063681 P\n0.459538 0.040462 0.959538 P\n0.064720 0.564720 0.935280 P\n0.959538 0.459538 0.040462 P\n0.040462 0.959538 0.459538 P\n0.540967 0.040967 0.459033 P\n0.028284 0.264550 0.297776 Cl\n0.528284 0.235450 0.702224 Cl\n0.742987 0.292046 0.439444 Cl\n0.060556 0.257013 0.792046 Cl\n0.707954 0.939444 0.757013 Cl\n0.292046 0.439444 0.742987 Cl\n0.257013 0.792046 0.060556 Cl\n0.735450 0.797776 0.471716 Cl\n0.702224 0.528284 0.235450 Cl\n0.797776 0.471716 0.735450 Cl\n0.757013 0.707954 0.939444 Cl\n0.242987 0.207954 0.560556 Cl\n0.439444 0.742987 0.292046 Cl\n0.971716 0.764550 0.202224 Cl\n0.235450 0.702224 0.528284 Cl\n0.764550 0.202224 0.971716 Cl\n0.471716 0.735450 0.797776 Cl\n0.792046 0.060556 0.257013 Cl\n0.297776 0.028284 0.264550 Cl\n0.560556 0.242987 0.207954 Cl\n0.939444 0.757013 0.707954 Cl\n0.264550 0.297776 0.028284 Cl\n0.202224 0.971716 0.764550 Cl\n0.207954 0.560556 0.242987 Cl\n",
"nsites": 68,
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"elements": [
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"P",
"Cl"
],
"chemical_system": "Cl-Hg-P-Sn",
"density": 6.167600572718461,
"density_atomic": 0.038063220504291215,
"volume": 1786.501486187532,
"volume_molar": 15.82141679083899,
"formula_full": "Sn4 Hg24 P16 Cl24",
"formula_reduced": "SnHg6(P2Cl3)2",
"formula_anonymous": "AB4C6D6",
"energy": -199.85911965,
"energy_per_atom": -2.939104700735294,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -185.12311965,
"band_gap": 2.1321,
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"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.208000Z",
"spacegroup": 198
},
{
"id": "mp-1190597",
"created_at": "2022-09-04T14:47:13.652477Z",
"structure_string": "Ba6 U2 Mn2 S12\n1.0\n5.723732 -6.072933 0.000000\n5.723732 6.072933 0.000000\n-0.719707 0.000000 8.314063\nBa U Mn S\n6 2 2 12\ndirect\n0.369120 0.130880 0.750000 Ba\n0.750000 0.369120 0.130880 Ba\n0.130880 0.750000 0.369120 Ba\n0.250000 0.630880 0.869120 Ba\n0.869120 0.250000 0.630880 Ba\n0.630880 0.869120 0.250000 Ba\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.203522 0.408180 0.534430 S\n0.534430 0.203522 0.408180 S\n0.408180 0.534430 0.203522 S\n0.034430 0.908180 0.703522 S\n0.703522 0.034430 0.908180 S\n0.908180 0.703522 0.034430 S\n0.796478 0.591820 0.465570 S\n0.465570 0.796478 0.591820 S\n0.591820 0.465570 0.796478 S\n0.965570 0.091820 0.296478 S\n0.296478 0.965570 0.091820 S\n0.091820 0.296478 0.965570 S\n",
"nsites": 22,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Ba-Mn-S-U",
"density": 5.156013472797659,
"density_atomic": 0.03806287542446776,
"volume": 577.9910149893157,
"volume_molar": 15.821560228549677,
"formula_full": "Ba6 U2 Mn2 S12",
"formula_reduced": "Ba3UMnS6",
"formula_anonymous": "ABC3D6",
"energy": -144.28323092,
"energy_per_atom": -6.558328678181818,
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"updated_at": "2021-11-28T01:37:52.114000Z",
"spacegroup": 167
},
{
"id": "mp-567499",
"created_at": "2022-09-04T14:40:59.661430Z",
"structure_string": "Cs2 Mn8 Cl18\n1.0\n-5.914365 5.914365 5.257540\n5.914365 -5.914365 5.257540\n5.914365 5.914365 -5.257540\nCs Mn Cl\n2 8 18\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Cs\n0.300663 0.402197 0.690456 Mn\n0.597803 0.288259 0.898466 Mn\n0.860207 0.050663 0.398466 Mn\n0.949337 0.347803 0.809544 Mn\n0.538259 0.139793 0.190456 Mn\n0.711741 0.610207 0.309544 Mn\n0.389793 0.699337 0.101534 Mn\n0.652197 0.461741 0.601534 Mn\n0.882603 0.687801 0.590144 Cl\n0.600786 0.793356 0.381038 Cl\n0.043356 0.162318 0.692570 Cl\n0.750000 0.250000 0.500000 Cl\n0.469747 0.350786 0.307430 Cl\n0.837682 0.530253 0.881038 Cl\n0.312199 0.902342 0.194802 Cl\n0.097658 0.292460 0.409856 Cl\n0.367397 0.062199 0.909856 Cl\n0.649214 0.956644 0.118962 Cl\n0.542460 0.632603 0.694802 Cl\n0.707540 0.117397 0.805198 Cl\n0.937801 0.847658 0.305198 Cl\n0.152342 0.457540 0.090144 Cl\n0.206644 0.587682 0.807430 Cl\n0.412318 0.219747 0.618962 Cl\n0.780253 0.399214 0.192570 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"Cl"
],
"chemical_system": "Cl-Cs-Mn",
"density": 3.0326201014696754,
"density_atomic": 0.03806266636608404,
"volume": 735.6289685724582,
"volume_molar": 15.821647128132,
"formula_full": "Cs2 Mn8 Cl18",
"formula_reduced": "CsMn4Cl9",
"formula_anonymous": "AB4C9",
"energy": -153.8458915,
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"updated_at": "2021-11-28T01:35:13.389000Z",
"spacegroup": 88
},
{
"id": "mp-1021407",
"created_at": "2022-09-04T14:45:42.343599Z",
"structure_string": "Sr2 Mg12 Sn2\n1.0\n5.204036 0.000000 0.000000\n0.000000 6.885780 0.000000\n0.000000 0.000000 11.730911\nSr Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.170619 Sr\n0.500000 0.000000 0.670619 Sr\n0.000000 0.229740 0.076482 Mg\n0.000000 0.770260 0.076482 Mg\n0.000000 0.500000 0.832601 Mg\n0.500000 0.247553 0.920324 Mg\n0.500000 0.752447 0.920324 Mg\n0.500000 0.500000 0.661439 Mg\n0.000000 0.729740 0.576482 Mg\n0.000000 0.270260 0.576482 Mg\n0.000000 0.000000 0.332601 Mg\n0.500000 0.747553 0.420324 Mg\n0.500000 0.252447 0.420324 Mg\n0.500000 0.000000 0.161439 Mg\n0.000000 0.500000 0.341728 Sn\n0.000000 0.000000 0.841728 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Sn"
],
"chemical_system": "Mg-Sn-Sr",
"density": 2.782235856105462,
"density_atomic": 0.03806228068781548,
"volume": 420.3636700394028,
"volume_molar": 15.82180744604674,
"formula_full": "Sr2 Mg12 Sn2",
"formula_reduced": "SrMg6Sn",
"formula_anonymous": "ABC6",
"energy": -31.05930754,
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"updated_at": "2021-11-28T01:37:16.734000Z",
"spacegroup": 38
},
{
"id": "mp-1223308",
"created_at": "2022-09-04T14:44:59.219327Z",
"structure_string": "La2 Ni1 Sn4\n1.0\n2.275259 -8.923641 0.000000\n2.275259 8.923641 0.000000\n0.000000 0.000000 4.529079\nLa Ni Sn\n2 1 4\ndirect\n0.109546 0.890454 0.500000 La\n0.897902 0.102098 0.000000 La\n0.314949 0.685051 0.500000 Ni\n0.455206 0.544794 0.500000 Sn\n0.558363 0.441637 0.000000 Sn\n0.744571 0.255429 0.500000 Sn\n0.246741 0.753259 0.000000 Sn\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.325571058978903,
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"volume": 183.91316693098682,
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"formula_full": "La2 Ni1 Sn4",
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"energy": -36.33210344,
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"updated_at": "2021-11-28T01:36:52.057000Z",
"spacegroup": 38
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{
"id": "mp-1104166",
"created_at": "2022-09-04T14:44:50.537578Z",
"structure_string": "Sc4 Cd2 Se8\n1.0\n0.000000 5.686845 5.686845\n5.686845 0.000000 5.686845\n5.686845 5.686845 0.000000\nSc Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.844050 0.385317 0.385317 Se\n0.385317 0.844050 0.385317 Se\n0.385317 0.385317 0.844050 Se\n0.385317 0.385317 0.385317 Se\n0.405950 0.864683 0.864683 Se\n0.864683 0.405950 0.864683 Se\n0.864683 0.864683 0.405950 Se\n0.864683 0.864683 0.864683 Se\n",
"nsites": 14,
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],
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"density": 4.67844118843432,
"density_atomic": 0.038061321760722654,
"volume": 367.82747819460354,
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"formula_full": "Sc4 Cd2 Se8",
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"spacegroup": 227
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{
"id": "mp-540993",
"created_at": "2022-09-04T14:40:21.061491Z",
"structure_string": "Na2 Mo12 Cl26\n1.0\n9.180170 0.000000 0.000000\n-3.857638 8.439909 0.000000\n-2.923670 -3.297268 13.564335\nNa Mo Cl\n2 12 26\ndirect\n0.497424 0.754813 0.727793 Na\n0.502576 0.245187 0.272207 Na\n0.947994 0.013340 0.619506 Mo\n0.052006 0.986660 0.380494 Mo\n0.200403 0.003668 0.563240 Mo\n0.799597 0.996332 0.436760 Mo\n0.104760 0.226152 0.525221 Mo\n0.895240 0.773848 0.474779 Mo\n0.134253 0.456052 0.096631 Mo\n0.865747 0.543948 0.903369 Mo\n0.185083 0.618029 0.958377 Mo\n0.814917 0.381971 0.041623 Mo\n0.043549 0.688688 0.088058 Mo\n0.956451 0.311312 0.911942 Mo\n0.142722 0.782040 0.424967 Cl\n0.857278 0.217960 0.575033 Cl\n0.760534 0.771201 0.303160 Cl\n0.239466 0.228799 0.696840 Cl\n0.337569 0.206946 0.470248 Cl\n0.662431 0.793054 0.529752 Cl\n0.959824 0.197639 0.350625 Cl\n0.040176 0.802361 0.649375 Cl\n0.342074 0.748673 0.133104 Cl\n0.657926 0.251327 0.866896 Cl\n0.990330 0.523806 0.212857 Cl\n0.009670 0.476194 0.787143 Cl\n0.259836 0.389422 0.968709 Cl\n0.740164 0.610578 0.031291 Cl\n0.910777 0.167343 0.047131 Cl\n0.089223 0.832657 0.952869 Cl\n0.461317 0.002502 0.643479 Cl\n0.538683 0.997498 0.356521 Cl\n0.243788 0.523901 0.563435 Cl\n0.756212 0.476099 0.436565 Cl\n0.313210 0.411123 0.230128 Cl\n0.686790 0.588877 0.769872 Cl\n0.430028 0.775616 0.905483 Cl\n0.569972 0.224384 0.094517 Cl\n0.114231 0.955710 0.211429 Cl\n0.885769 0.044290 0.788571 Cl\n",
"nsites": 40,
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"elements": [
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"volume": 1050.9619548558453,
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"formula_full": "Na2 Mo12 Cl26",
"formula_reduced": "NaMo6Cl13",
"formula_anonymous": "AB6C13",
"energy": -237.59660166,
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"updated_at": "2021-11-28T01:35:01.946000Z",
"spacegroup": 2
},
{
"id": "mp-684798",
"created_at": "2022-09-04T14:39:24.011270Z",
"structure_string": "Ag8 Te4\n1.0\n9.631441 0.000000 0.000000\n0.000000 4.782292 0.000000\n0.000000 4.726770 6.845136\nAg Te\n8 4\ndirect\n0.375292 0.331821 0.332792 Ag\n0.624708 0.331821 0.832792 Ag\n0.373056 0.752880 0.755970 Ag\n0.875287 0.252641 0.250661 Ag\n0.626944 0.752880 0.255970 Ag\n0.124713 0.252641 0.750661 Ag\n0.876413 0.753444 0.750013 Ag\n0.123587 0.753444 0.250013 Ag\n0.369936 0.001379 0.994087 Te\n0.630064 0.001379 0.494087 Te\n0.879631 0.991134 0.999777 Te\n0.120369 0.991134 0.499777 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.233017204853318,
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"volume": 315.2894506061754,
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"formula_full": "Ag8 Te4",
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"spacegroup": 7
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{
"id": "mp-569889",
"created_at": "2022-09-04T14:48:27.799378Z",
"structure_string": "Cs2 C6 Se6 N6\n1.0\n10.825943 4.248801 0.000000\n-10.825943 4.248801 0.000000\n0.000000 0.916126 5.712173\nCs C Se N\n2 6 6 6\ndirect\n0.775762 0.224238 0.750000 Cs\n0.224238 0.775762 0.250000 Cs\n0.357186 0.642814 0.750000 C\n0.102079 0.341187 0.182091 C\n0.642814 0.357186 0.250000 C\n0.897921 0.658813 0.817909 C\n0.658813 0.897921 0.317909 C\n0.341187 0.102079 0.682091 C\n0.442018 0.557982 0.750000 Se\n0.133577 0.253881 0.968051 Se\n0.866423 0.746119 0.031949 Se\n0.746119 0.866423 0.531949 Se\n0.557982 0.442018 0.250000 Se\n0.253881 0.133577 0.468051 Se\n0.397249 0.078069 0.813659 N\n0.602751 0.921931 0.186341 N\n0.302960 0.697040 0.750000 N\n0.078069 0.397249 0.313659 N\n0.697040 0.302960 0.250000 N\n0.921931 0.602751 0.686341 N\n",
"nsites": 20,
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"elements": [
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"formula_full": "Cs2 C6 Se6 N6",
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"formula_anonymous": "AB3C3D3",
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"spacegroup": 15
},
{
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{
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"spacegroup": 7
},
{
"id": "mp-1026852",
"created_at": "2022-09-04T14:47:05.882085Z",
"structure_string": "K1 Sr1 Mg14\n1.0\n6.724913 0.040445 0.000000\n-3.327430 5.763278 0.000000\n0.000000 0.000000 10.809626\nK Sr Mg\n1 1 14\ndirect\n0.168989 0.334494 0.125000 K\n0.170097 0.835048 0.125000 Sr\n0.165540 0.332770 0.625000 Mg\n0.165944 0.832971 0.625000 Mg\n0.663722 0.334458 0.125000 Mg\n0.667084 0.332679 0.625000 Mg\n0.663722 0.829263 0.125000 Mg\n0.667084 0.834403 0.625000 Mg\n0.343865 0.170698 0.394934 Mg\n0.343865 0.170698 0.855066 Mg\n0.343865 0.673168 0.394934 Mg\n0.343865 0.673168 0.855066 Mg\n0.822122 0.161061 0.382599 Mg\n0.822122 0.161061 0.867401 Mg\n0.824057 0.662029 0.381599 Mg\n0.824057 0.662029 0.868401 Mg\n",
"nsites": 16,
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"elements": [
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"chemical_system": "K-Mg-Sr",
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"formula_full": "K1 Sr1 Mg14",
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"updated_at": "2021-11-28T01:37:58.415000Z",
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}
]
}